diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 212d925..e628b6b 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -1,17 +1,121 @@ # Contributing to QCxMS -The source code will be uploaded soon. Contributions will be possible hereafter. +First off, thank you for considering contributing to `QCxMS`. +Please take a moment to review this guidelines to make the contribution process +simple and effective for all involved. +Respecting these guidelines helps communicate that you respect the time of +the developers who manage and develop this open source project. +In return, they should return this respect by addressing your problem, +evaluating changes, and helping you handle your pull requests. ## Reporting a Bug -Bug reports are welcome. Good bug reports are extremely valuable for us - thank you! +A bug is a *demonstratable problem* caused by the code in this repository. +Good bug reports are extremely valuable for us - thank you! -However, a good bug report should not leave others needing to chase you up for more information. Please try to pinpoint the problem as clear as possible. +Before opening a bug report: -## Contributors +1. Check if the issue has already been reported. +2. Check if it still is an issue or has already been fixed? + Try to reproduce it with the latest version from the `master` branch. +3. Isolate the problem and create a reduced test case. -- V. Asgeirsson -- C.A. Bauer -- J. Koopman (@jaythedog) -- S. Grimme +A good bug report should not leave others needing to chase you up for more +information. So please try to be as detailed as possible in your report, +answer at least these questions: + +1. Which version of `QCxMS` are you using? The current version is always + a subject to change, so be more specific. +2. What is your environment (your laptop, the cluster of the university)? +3. What steps will reproduce the issue? + We have to reproduce the issue, so we need all the input files. +4. What would be the expected outcome? +5. What did you see instead? + +All these details will help people to fix any potential bugs. + +## Suggesting a New Feature + +Feature requests are welcome. But take a moment to find out if your idea fits +the scope and goals of the project. It is up to you to provide a strong +argument to convince the project's developers of the benefits of this feature. +Please provide as much detail and context as possible. + +## Implementing a New Feature + +Contributions are welcome via Github pull requests. + +- Each pull request should implement *one* feature or fix *one* bug. + If you want to add or fix more than one thing, submit more than one + pull request. +- Do not commit changes to files that are irrelevant to your feature or + bugfix (*e.g.* `.gitignore`). +- Be willing to accept criticism and work on improving your code. +- Do not add third-party dependencies, the `QCxMS` binary should be usable as + standalone. +- Make sure the code compiles and the tests run successful on more than + your local machine (*e.g.* on cluster of your university). + +Please sign-off your commits + +### For New Contributors + +If you never created a pull request before, welcome :tada:. +You can learn how from [this great tutorial](https://app.egghead.io/courses/how-to-contribute-to-an-open-source-project-on-github) + + +## Sign Your Work + +The sign-off is a simple line at the end of the explanation for a commit. All +commits needs to be signed. Your signature certifies that you wrote the patch or +otherwise have the right to contribute the material. The rules are pretty simple, +if you can certify the below (from [developercertificate.org](https://developercertificate.org/)): + +``` +Developer Certificate of Origin +Version 1.1 + +Copyright (C) 2004, 2006 The Linux Foundation and its contributors. +1 Letterman Drive +Suite D4700 +San Francisco, CA, 94129 + +Everyone is permitted to copy and distribute verbatim copies of this +license document, but changing it is not allowed. + +Developer's Certificate of Origin 1.1 + +By making a contribution to this project, I certify that: + +(a) The contribution was created in whole or in part by me and I + have the right to submit it under the open source license + indicated in the file; or + +(b) The contribution is based upon previous work that, to the best + of my knowledge, is covered under an appropriate open source + license and I have the right under that license to submit that + work with modifications, whether created in whole or in part + by me, under the same open source license (unless I am + permitted to submit under a different license), as indicated + in the file; or + +(c) The contribution was provided directly to me by some other + person who certified (a), (b) or (c) and I have not modified + it. + +(d) I understand and agree that this project and the contribution + are public and that a record of the contribution (including all + personal information I submit with it, including my sign-off) is + maintained indefinitely and may be redistributed consistent with + this project or the open source license(s) involved. +``` + +Then you just add a line to every git commit message: + + Signed-off-by: Joe Smith + +Use your real name (sorry, no pseudonyms or anonymous contributions.) + +If you set your `user.name` and `user.email` git configs, you can sign your +commit automatically with `git commit -s`. diff --git a/COPYING b/COPYING index 27d7354..f288702 100644 --- a/COPYING +++ b/COPYING @@ -1,4 +1,4 @@ - GNU GENERAL PUBLIC LICENSE + GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. diff --git a/COPYING.LESSER b/COPYING.LESSER new file mode 100644 index 0000000..0a04128 --- /dev/null +++ b/COPYING.LESSER @@ -0,0 +1,165 @@ + GNU LESSER GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + + This version of the GNU Lesser General Public License incorporates +the terms and conditions of version 3 of the GNU General Public +License, supplemented by the additional permissions listed below. + + 0. Additional Definitions. + + As used herein, "this License" refers to version 3 of the GNU Lesser +General Public License, and the "GNU GPL" refers to version 3 of the GNU +General Public License. + + "The Library" refers to a covered work governed by this License, +other than an Application or a Combined Work as defined below. + + An "Application" is any work that makes use of an interface provided +by the Library, but which is not otherwise based on the Library. +Defining a subclass of a class defined by the Library is deemed a mode +of using an interface provided by the Library. + + A "Combined Work" is a work produced by combining or linking an +Application with the Library. The particular version of the Library +with which the Combined Work was made is also called the "Linked +Version". + + The "Minimal Corresponding Source" for a Combined Work means the +Corresponding Source for the Combined Work, excluding any source code +for portions of the Combined Work that, considered in isolation, are +based on the Application, and not on the Linked Version. + + The "Corresponding Application Code" for a Combined Work means the +object code and/or source code for the Application, including any data +and utility programs needed for reproducing the Combined Work from the +Application, but excluding the System Libraries of the Combined Work. + + 1. Exception to Section 3 of the GNU GPL. + + You may convey a covered work under sections 3 and 4 of this License +without being bound by section 3 of the GNU GPL. + + 2. Conveying Modified Versions. + + If you modify a copy of the Library, and, in your modifications, a +facility refers to a function or data to be supplied by an Application +that uses the facility (other than as an argument passed when the +facility is invoked), then you may convey a copy of the modified +version: + + a) under this License, provided that you make a good faith effort to + ensure that, in the event an Application does not supply the + function or data, the facility still operates, and performs + whatever part of its purpose remains meaningful, or + + b) under the GNU GPL, with none of the additional permissions of + this License applicable to that copy. + + 3. Object Code Incorporating Material from Library Header Files. + + The object code form of an Application may incorporate material from +a header file that is part of the Library. You may convey such object +code under terms of your choice, provided that, if the incorporated +material is not limited to numerical parameters, data structure +layouts and accessors, or small macros, inline functions and templates +(ten or fewer lines in length), you do both of the following: + + a) Give prominent notice with each copy of the object code that the + Library is used in it and that the Library and its use are + covered by this License. + + b) Accompany the object code with a copy of the GNU GPL and this license + document. + + 4. Combined Works. + + You may convey a Combined Work under terms of your choice that, +taken together, effectively do not restrict modification of the +portions of the Library contained in the Combined Work and reverse +engineering for debugging such modifications, if you also do each of +the following: + + a) Give prominent notice with each copy of the Combined Work that + the Library is used in it and that the Library and its use are + covered by this License. + + b) Accompany the Combined Work with a copy of the GNU GPL and this license + document. + + c) For a Combined Work that displays copyright notices during + execution, include the copyright notice for the Library among + these notices, as well as a reference directing the user to the + copies of the GNU GPL and this license document. + + d) Do one of the following: + + 0) Convey the Minimal Corresponding Source under the terms of this + License, and the Corresponding Application Code in a form + suitable for, and under terms that permit, the user to + recombine or relink the Application with a modified version of + the Linked Version to produce a modified Combined Work, in the + manner specified by section 6 of the GNU GPL for conveying + Corresponding Source. + + 1) Use a suitable shared library mechanism for linking with the + Library. A suitable mechanism is one that (a) uses at run time + a copy of the Library already present on the user's computer + system, and (b) will operate properly with a modified version + of the Library that is interface-compatible with the Linked + Version. + + e) Provide Installation Information, but only if you would otherwise + be required to provide such information under section 6 of the + GNU GPL, and only to the extent that such information is + necessary to install and execute a modified version of the + Combined Work produced by recombining or relinking the + Application with a modified version of the Linked Version. (If + you use option 4d0, the Installation Information must accompany + the Minimal Corresponding Source and Corresponding Application + Code. If you use option 4d1, you must provide the Installation + Information in the manner specified by section 6 of the GNU GPL + for conveying Corresponding Source.) + + 5. Combined Libraries. + + You may place library facilities that are a work based on the +Library side by side in a single library together with other library +facilities that are not Applications and are not covered by this +License, and convey such a combined library under terms of your +choice, if you do both of the following: + + a) Accompany the combined library with a copy of the same work based + on the Library, uncombined with any other library facilities, + conveyed under the terms of this License. + + b) Give prominent notice with the combined library that part of it + is a work based on the Library, and explaining where to find the + accompanying uncombined form of the same work. + + 6. Revised Versions of the GNU Lesser General Public License. + + The Free Software Foundation may publish revised and/or new versions +of the GNU Lesser General Public License from time to time. Such new +versions will be similar in spirit to the present version, but may +differ in detail to address new problems or concerns. + + Each version is given a distinguishing version number. If the +Library as you received it specifies that a certain numbered version +of the GNU Lesser General Public License "or any later version" +applies to it, you have the option of following the terms and +conditions either of that published version or of any later version +published by the Free Software Foundation. If the Library as you +received it does not specify a version number of the GNU Lesser +General Public License, you may choose any version of the GNU Lesser +General Public License ever published by the Free Software Foundation. + + If the Library as you received it specifies that a proxy can decide +whether future versions of the GNU Lesser General Public License shall +apply, that proxy's public statement of acceptance of any version is +permanent authorization for you to choose that version for the +Library. diff --git a/README.md b/README.md index 5019203..37261a3 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,16 @@ # QCxMS +[![License](https://img.shields.io/github/license/qcxms/qcxms)](https://github.com/grimme-lab/xtb/blob/main/COPYING) +[![Latest Version](https://img.shields.io/github/v/release/qcxms/qcxms)](https://github.com/qcxms/QCxMS/releases/latest) [![DOI](https://img.shields.io/badge/DOI-10.1002%2Fanie.201300158%20-blue)](https://doi.org/10.1002/anie.201300158) [![DOI](https://img.shields.io/badge/DOI-10.1021%2Facsomega.9b02011%20-blue)](https://doi.org/10.1021/acsomega.9b02011) -This is the download repository for the QCxMS program. Currently, only the executeable is provided on the [latest release page](https://github.com/qcxms/QCxMS/releases/tag/latest). The source code will be uploaded soon as well. +This is the download repository for the QCxMS program. **Installation** +### Binary + +Statically linked binaries (Intel Compiler 21.3.0) can be found at the [latest release page](https://github.com/qcxms/QCxMS/releases/latest). + Untar the zipped archive: ```bash @@ -14,15 +20,26 @@ tar -xvzf QCxMS.vX.X.tar.xz The following files are being extracted: `qcxms` `pqcxms` `q-batch` `getres` `.mass_raw.agr` `.XTBPARAM` `EXAMPLE` Place the executables into your ``$HOME/bin/`` directory or path. Place the `.XTBPARAM` folder and `.mass_raw.arg` file into your `$HOME` directory (these files can appear to be hidden). -To evaluate the results and create a spectrum, download and use the [PlotMS](https://github.com/qcxms/PlotMS) program. For visualization of the calculated spectra, we recommend the useage of the **xmgrace** program. Examples for an input file and coordinate file can found in the `EXAMPLES` file. +To evaluate the results and create a spectrum, download and use the [PlotMS](https://github.com/qcxms/PlotMS) program. For visualization of the calculated spectra, we recommend the usage of the **xmgrace** program. Examples for an input file and coordinate file can found in the `EXAMPLES` folder. + + +### Meson +Using [meson](https://mesonbuild.com/) as build system requires you to install a fairly new version like 0.57.2 or newer. +To use the default backend of meson you have to install [ninja](https://ninja-build.org/) version 1.10 or newer. + +```bash +export FC=ifort CC=icc +meson setup build -Dfortran_link_args=-static +ninja -C build +``` +Copy the binary from the `build/qcxms` file into a directory in your path, e.g. `~/bin/`. **Documentation** A more detailed documentation on topics like installation and input settings can be fond at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html). - **From QCEIMS to QCxMS:** - All names have been changed from `qceims.xxx` to `qcxms.xxx`. - The `q-batch`, `pqcxms` and `plotms` script have been updated. diff --git a/config/meson.build b/config/meson.build new file mode 100644 index 0000000..dce2aa8 --- /dev/null +++ b/config/meson.build @@ -0,0 +1,118 @@ +# This file is part of QCxMS. + +os = host_machine.system() +fc = meson.get_compiler('fortran') +fc_id = fc.get_id() + +if fc_id == 'gcc' + add_project_arguments( + '-ffree-line-length-none', + '-fbacktrace', + language: 'fortran', + ) + error('This project does not support compilation with GCC yet') +elif fc_id == 'intel' + add_project_arguments( + '-traceback', + language: 'fortran', + ) + add_project_arguments( + '-DLINUX', + language: 'c', + ) +elif fc_id == 'pgi' or fc_id == 'nvidia_hpc' + add_project_arguments( + '-Mbackslash', + '-Mallocatable=03', + '-traceback', + language: 'fortran', + ) + error('This project does not support compilation with NVHPC yet') +endif + +if get_option('openmp') + omp_dep = dependency('openmp') + exe_deps += omp_dep +endif + +lapack_vendor = get_option('lapack') +if lapack_vendor == 'auto' + if fc_id == 'intel' + lapack_vendor = 'mkl' + endif +endif + +if lapack_vendor == 'mkl' + mkl_dep = [] + if fc_id == 'intel' + mkl_dep += fc.find_library('mkl_intel_lp64') + if get_option('openmp') + mkl_dep += fc.find_library('mkl_intel_thread') + endif + elif fc_id == 'gcc' + mkl_dep += fc.find_library('mkl_gf_lp64') + if get_option('openmp') + mkl_dep += fc.find_library('mkl_gnu_thread') + endif + else + error('MKL not supported for this compiler') + endif + if not get_option('openmp') + mkl_dep += fc.find_library('mkl_tbb_thread') + endif + mkl_dep += fc.find_library('mkl_core') + exe_deps += mkl_dep + +elif lapack_vendor == 'mkl-rt' + mkl_dep = fc.find_library('mkl_rt') + exe_deps += mkl_dep + +elif lapack_vendor == 'openblas' + openblas_dep = dependency('openblas', required: false) + if not openblas_dep.found() + openblas_dep = fc.find_library('openblas_dep') + endif + exe_deps += openblas_dep + if not fc.links('external dsytrs; call dsytrs(); end', dependencies: openblas_dep) + lapack_dep = dependency('lapack', required: false) + if not lapack_dep.found() + lapack_dep = fc.find_library('lapack') + endif + exe_deps += lapack_dep + endif + +else + lapack_dep = dependency('lapack', required: false) + if not lapack_dep.found() + lapack_dep = fc.find_library('lapack') + endif + exe_deps += lapack_dep + blas_dep = dependency('blas', required: false) + if not blas_dep.found() + blas_dep = fc.find_library('blas') + endif + exe_deps += blas_dep +endif + +if get_option('tblite') + # Create the tight-binding framework as subproject + tblite_prj = subproject( + 'tblite', + version: '>=0.1', + default_options: [ + 'default_library=static', + ], + ) + tblite_dep = tblite_prj.get_variable('tblite_dep') + exe_deps += tblite_dep + exe_deps += declare_dependency( + compile_args: '-DWITH_TBLITE=1', + ) + + if install + install_data( + tblite_prj.get_variable('tblite_lic'), + install_dir: get_option('datadir')/'licenses'/meson.project_name()/'tblite' + ) + endif +endif diff --git a/include/param_d4.fh b/include/param_d4.fh new file mode 100755 index 0000000..19151ea --- /dev/null +++ b/include/param_d4.fh @@ -0,0 +1,5283 @@ +! This file is computer generated, please do not modify it here, but +! generate it anew with the appropiate tool! (1809) +! SEC null - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710 + data secq (2) / 1.0000000 /; data sscale(2)/ 0.0000000/ + data seccnD3(2) / 0.9117922 /; data seccn (2)/ 0.8943405/ + data secaiw (:,2) / & + & 5.4415160, 5.3912720, 5.2466780, 4.7462570, & + & 4.1122050, 3.4827990, 2.9256260, 2.4586020, & + & 2.0763900, 1.7660350, 1.5138980, 1.3080740, & + & 0.9987770, 0.7833600, 0.6286810, 0.5145050, & + & 0.4281480, 0.2867670, 0.2047270, 0.1187560, & + & 0.0772270, 0.0349350, 0.0197880 / +! SEC H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 + data secq (1) / 0.0000000 /; data sscale(1)/ 0.5000000/ + data seccnD3(1) / 0.9117922 /; data seccn (1)/ 0.8943405/ + data secaiw (:,1) / & + & 5.4415160, 5.3912720, 5.2466780, 4.7462570, & + & 4.1122050, 3.4827990, 2.9256260, 2.4586020, & + & 2.0763900, 1.7660350, 1.5138980, 1.3080740, & + & 0.9987770, 0.7833600, 0.6286810, 0.5145050, & + & 0.4281480, 0.2867670, 0.2047270, 0.1187560, & + & 0.0772270, 0.0349350, 0.0197880 / +! SEC C6H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 + data secq (6) / -0.0187784 /; data sscale(6)/ 0.1666667/ + data seccnD3(6) / 3.1417714 /; data seccn (6)/ 3.0308560/ + data secaiw (:,6) / & + & 68.5832590, 67.5115260, 64.6123080, 56.1286650, & + & 47.4318310, 39.9459190, 33.7814890, 28.7553020, & + & 24.6561470, 21.2992860, 18.5340330, 16.2406480, & + & 12.7133690, 10.1832050, 8.3194640, 6.9133790, & + & 5.8298100, 4.0106600, 2.9230920, 1.7494800, & + & 1.1654830, 0.5523060, 0.3242020 / +! SEC NH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 + data secq (7) / -0.1877074 /; data sscale(7)/ 1.0000000/ + data seccnD3(7) / 2.9902643 /; data seccn (7)/ 2.5786984/ + data secaiw (:,7) / & + & 13.8928580, 13.7335660, 13.2948950, 11.9342710, & + & 10.4022050, 8.9706190, 7.7218140, 6.6635680, & + & 5.7772340, 5.0371340, 4.4181730, 3.8984410, & + & 3.0872240, 2.4956330, 2.0539790, 1.7170460, & + & 1.4549570, 1.0095450, 0.7395630, 0.4445600, & + & 0.2961500, 0.1392520, 0.0809340 / +! SEC CO - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 + data secq (8) / -0.0669918 /; data sscale(8)/ 1.0000000/ + data seccnD3(8) / 0.9999501 /; data seccn (8)/ 0.8555886/ + data secaiw (:,8) / & + & 12.9390420, 12.8215110, 12.4887870, 11.3861750, & + & 10.0547130, 8.7593060, 7.6055220, 6.6166590, & + & 5.7823860, 5.0816990, 4.4924840, 3.9949630, & + & 3.2117190, 2.6333830, 2.1960400, 1.8580780, & + & 1.5918740, 1.1306230, 0.8437390, 0.5212300, & + & 0.3539970, 0.1716310, 0.1015580 / +! REF H - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 1) / 0.00000000000000 / + data refh (1, 1) / 0.00000000000000 / + data gffq (1, 1) / 0.00000000000000 / + data gffh (1, 1) / 0.00000000000000 / + data dftq (1, 1) / 0.00000000000000 / + data dfth (1, 1) / 0.00000000000000 / + data pbcq (1, 1) / 0.00000000000000 / + data pbch (1, 1) / 0.00000000000000 / + data hcount (1, 1) / 0.00000000000000 / + data ascale (1, 1) / 1.00000000000000 / + data refcovcn(1, 1) / 0.00000000000000 / + data refcn (1, 1) / 0.00000000000000 / + data refsys (1, 1) / 1 / + data alphaiw(:,1, 1) / & + & 5.0540160, 4.9668210, 4.7244390, 3.9707860, & + & 3.1655030, 2.4886460, 1.9670460, 1.5750840, & + & 1.2804290, 1.0565330, 0.8839250, 0.7488080, & + & 0.5550060, 0.4262920, 0.3369390, 0.2726050, & + & 0.2248580, 0.1483870, 0.1049920, 0.0603100, & + & 0.0390250, 0.0175590, 0.0099250 / +! REF H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 1) / 0.00000000000000 / + data refh (2, 1) / 0.00000000000000 / + data gffq (2, 1) / 0.00000000000000 / + data gffh (2, 1) / 0.00000000000000 / + data dftq (2, 1) / 0.00000000000000 / + data dfth (2, 1) / 0.00000000000000 / + data pbcq (2, 1) / 0.00000000000000 / + data pbch (2, 1) / 0.00000000000000 / + data hcount (2, 1) / 0.00000000000000 / + data ascale (2, 1) / 0.50000000000000 / + data refcovcn(2, 1) / 0.89434046460540 / + data refcn (2, 1) / 0.81150553352348 / + data refsys (2, 1) / 1 / + data alphaiw(:,2, 1) / & + & 5.4415160, 5.3912720, 5.2466780, 4.7462570, & + & 4.1122050, 3.4827990, 2.9256260, 2.4586020, & + & 2.0763900, 1.7660350, 1.5138980, 1.3080740, & + & 0.9987770, 0.7833600, 0.6286810, 0.5145050, & + & 0.4281480, 0.2867670, 0.2047270, 0.1187560, & + & 0.0772270, 0.0349350, 0.0197880 / + data refn(1) / 2 / +! REF He - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 2) / 0.00000000000000 / + data refh (1, 2) / 0.00000000000000 / + data gffq (1, 2) / 0.00000000000000 / + data gffh (1, 2) / 0.00000000000000 / + data dftq (1, 2) / 0.00000000000000 / + data dfth (1, 2) / 0.00000000000000 / + data pbcq (1, 2) / 0.00000000000000 / + data pbch (1, 2) / 0.00000000000000 / + data hcount (1, 2) / 0.00000000000000 / + data ascale (1, 2) / 1.00000000000000 / + data refcovcn(1, 2) / 0.00000000000000 / + data refcn (1, 2) / 0.00000000000000 / + data refsys (1, 2) / 1 / + data alphaiw(:,1, 2) / & + & 1.4546360, 1.4502130, 1.4371400, 1.3875900, & + & 1.3135450, 1.2243600, 1.1286130, 1.0327800, & + & 0.9410580, 0.8557720, 0.7779290, 0.7077040, & + & 0.5886400, 0.4940120, 0.4187090, 0.3583530, & + & 0.3095160, 0.2223000, 0.1665090, 0.1026240, & + & 0.0691900, 0.0327930, 0.0189800 / + data refn(2) / 1 / +! REF Li - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 3) / 0.00000000000000 / + data refh (1, 3) / 0.00000000000000 / + data gffq (1, 3) / 0.00000000000000 / + data gffh (1, 3) / 0.00000000000000 / + data dftq (1, 3) / 0.00000000000000 / + data dfth (1, 3) / 0.00000000000000 / + data pbcq (1, 3) / 0.00000000000000 / + data pbch (1, 3) / 0.00000000000000 / + data hcount (1, 3) / 0.00000000000000 / + data ascale (1, 3) / 1.00000000000000 / + data refcovcn(1, 3) / 0.00000000000000 / + data refcn (1, 3) / 0.00000000000000 / + data refsys (1, 3) / 1 / + data alphaiw(:,1, 3) / & + & 149.6846930, 101.0937750, 51.6672830, 18.0181080, & + & 8.9093460, 5.3309030, 3.5697190, 2.5730730, & + & 1.9537540, 1.5421740, 1.2543870, 1.0449370, & + & 0.7658330, 0.5922860, 0.4760820, 0.3938140, & + & 0.3330090, 0.2345470, 0.1766850, 0.1133040, & + & 0.0802740, 0.0424220, 0.0264160 / +! REF LiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 3) / 0.35924952628359 / + data refh (2, 3) / -0.35924952628359 / + data gffq (2, 3) / 0.14294804373189 / + data gffh (2, 3) / -0.14294804373189 / + data dftq (2, 3) / 0.39342500000000 / + data dfth (2, 3) / -0.39345400000000 / + data pbcq (2, 3) / 0.35924952628359 / + data pbch (2, 3) / -0.35924952628359 / + data hcount (2, 3) / 1.00000000000000 / + data ascale (2, 3) / 1.00000000000000 / + data refcovcn(2, 3) / 0.80110855068974 / + data refcn (2, 3) / 0.93590035229272 / + data refsys (2, 3) / 1 / + data alphaiw(:,2, 3) / & + & 27.7934790, 25.9220070, 21.8214140, 14.1717810, & + & 9.4824880, 6.7129090, 4.9857250, 3.8465020, & + & 3.0589760, 2.4932250, 2.0736610, 1.7541010, & + & 1.3073430, 1.0165020, 0.8161580, 0.6719100, & + & 0.5643080, 0.3893270, 0.2870170, 0.1768550, & + & 0.1211260, 0.0602840, 0.0362580 / + data refn(3) / 2 / +! REF Be - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 4) / 0.00000000000000 / + data refh (1, 4) / 0.00000000000000 / + data gffq (1, 4) / 0.00000000000000 / + data gffh (1, 4) / 0.00000000000000 / + data dftq (1, 4) / 0.00000000000000 / + data dfth (1, 4) / 0.00000000000000 / + data pbcq (1, 4) / 0.00000000000000 / + data pbch (1, 4) / 0.00000000000000 / + data hcount (1, 4) / 0.00000000000000 / + data ascale (1, 4) / 1.00000000000000 / + data refcovcn(1, 4) / 0.00000000000000 / + data refcn (1, 4) / 0.00000000000000 / + data refsys (1, 4) / 1 / + data alphaiw(:,1, 4) / & + & 42.8790460, 39.9295910, 33.1319060, 19.8584460, & + & 12.0562070, 7.8731240, 5.5003700, 4.0522140, & + & 3.1097180, 2.4633930, 2.0011630, 1.6591860, & + & 1.1965720, 0.9061710, 0.7119670, 0.5756820, & + & 0.4763260, 0.3199380, 0.2321350, 0.1411470, & + & 0.0965570, 0.0488560, 0.0302000 / +! REF BeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 4) / 0.35318189102375 / + data refh (2, 4) / -0.35318189102375 / + data gffq (2, 4) / 0.12852032224661 / + data gffh (2, 4) / -0.12852032224661 / + data dftq (2, 4) / 0.16760600000000 / + data dfth (2, 4) / -0.16760000000000 / + data pbcq (2, 4) / 0.35318189102375 / + data pbch (2, 4) / -0.35318189102375 / + data hcount (2, 4) / 1.00000000000000 / + data ascale (2, 4) / 1.00000000000000 / + data refcovcn(2, 4) / 0.87392292886977 / + data refcn (2, 4) / 0.92115807566858 / + data refsys (2, 4) / 1 / + data alphaiw(:,2, 4) / & + & 33.9191750, 30.6229690, 25.1809150, 17.1197860, & + & 12.0494810, 8.7823960, 6.6233290, 5.1483500, & + & 4.1059930, 3.3462160, 2.7771820, 2.3408840, & + & 1.7276510, 1.3276250, 1.0528460, 0.8562260, & + & 0.7107890, 0.4781520, 0.3456310, 0.2073370, & + & 0.1396630, 0.0681800, 0.0409330 / +! REF BeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 4) / 0.47868873250017 / + data refh (3, 4) / -0.23934436625008 / + data gffq (3, 4) / 0.26614019700612 / + data gffh (3, 4) / -0.13307009850306 / + data dftq (3, 4) / 0.33482500000000 / + data dfth (3, 4) / -0.16740900000000 / + data pbcq (3, 4) / 0.47868873250017 / + data pbch (3, 4) / -0.23934436625008 / + data hcount (3, 4) / 2.00000000000000 / + data ascale (3, 4) / 1.00000000000000 / + data refcovcn(3, 4) / 1.75503801135150 / + data refcn (3, 4) / 1.86277224408204 / + data refsys (3, 4) / 1 / + data alphaiw(:,3, 4) / & + & 20.3763510, 19.9881660, 18.9207290, 15.6997430, & + & 12.3941440, 9.6994520, 7.6613340, 6.1448630, & + & 5.0098820, 4.1485350, 3.4841730, 2.9633890, & + & 2.2143260, 1.7146750, 1.3662970, 1.1143890, & + & 0.9266450, 0.6239030, 0.4502460, 0.2684610, & + & 0.1795900, 0.0862930, 0.0511440 / + data refn(4) / 3 / +! REF B - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 5) / -0.00000000000001 / + data refh (1, 5) / 0.00000000000000 / + data gffq (1, 5) / 0.00000000000000 / + data gffh (1, 5) / 0.00000000000000 / + data dftq (1, 5) / -0.00000000000001 / + data dfth (1, 5) / 0.00000000000000 / + data pbcq (1, 5) / -0.00000000000001 / + data pbch (1, 5) / 0.00000000000000 / + data hcount (1, 5) / 0.00000000000000 / + data ascale (1, 5) / 1.00000000000000 / + data refcovcn(1, 5) / 0.00000000000000 / + data refcn (1, 5) / 0.00000000000000 / + data refsys (1, 5) / 1 / + data alphaiw(:,1, 5) / & + & 22.1068880, 21.3442260, 19.4317910, 14.6694210, & + & 10.6975470, 7.9023200, 5.9922100, 4.6684490, & + & 3.7269880, 3.0389440, 2.5231990, 2.1277390, & + & 1.5720620, 1.2095680, 0.9603270, 0.7816570, & + & 0.6491900, 0.4364560, 0.3146920, 0.1873730, & + & 0.1252700, 0.0602010, 0.0356010 / +! REF BH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 5) / 0.15557149096338 / + data refh (2, 5) / -0.15557149096425 / + data gffq (2, 5) / 0.11256271101950 / + data gffh (2, 5) / -0.11256271101950 / + data dftq (2, 5) / 0.06722800000000 / + data dfth (2, 5) / -0.06723200000000 / + data pbcq (2, 5) / 0.15557149096338 / + data pbch (2, 5) / -0.15557149096425 / + data hcount (2, 5) / 1.00000000000000 / + data ascale (2, 5) / 1.00000000000000 / + data refcovcn(2, 5) / 0.92937177790806 / + data refcn (2, 5) / 0.89897875248139 / + data refsys (2, 5) / 1 / + data alphaiw(:,2, 5) / & + & 20.5521070, 19.9101690, 18.3552210, 14.5802680, & + & 11.3056180, 8.8165140, 6.9794390, 5.6206180, & + & 4.6022690, 3.8263850, 3.2251530, 2.7516720, & + & 2.0664510, 1.6059710, 1.2828710, 1.0479810, & + & 0.8721210, 0.5869300, 0.4224710, 0.2500750, & + & 0.1661340, 0.0788140, 0.0462310 / +! REF BH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 5) / 0.19433559409331 / + data refh (3, 5) / -0.09716779704665 / + data gffq (3, 5) / 0.22057213850727 / + data gffh (3, 5) / -0.11028606925364 / + data dftq (3, 5) / 0.10046100000000 / + data dfth (3, 5) / -0.05023400000000 / + data pbcq (3, 5) / 0.19433559409331 / + data pbch (3, 5) / -0.09716779704665 / + data hcount (3, 5) / 2.00000000000000 / + data ascale (3, 5) / 1.00000000000000 / + data refcovcn(3, 5) / 1.86151364671808 / + data refcn (3, 5) / 1.80378118867400 / + data refsys (3, 5) / 1 / + data alphaiw(:,3, 5) / & + & 20.2806350, 19.1635070, 17.8009360, 14.8840980, & + & 12.0983160, 9.7836060, 7.9569310, 6.5370310, & + & 5.4328530, 4.5678260, 3.8830910, 3.3348630, & + & 2.5273350, 1.9752950, 1.5835380, 1.2965230, & + & 1.0804740, 0.7281530, 0.5240250, 0.3095240, & + & 0.2050450, 0.0966460, 0.0564440 / +! REF BH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 5) / 0.24475456672740 / + data refh (4, 5) / -0.08158485557580 / + data gffq (4, 5) / 0.31753368570287 / + data gffh (4, 5) / -0.10584456190096 / + data dftq (4, 5) / 0.16753000000000 / + data dfth (4, 5) / -0.05584833333333 / + data pbcq (4, 5) / 0.24475456672740 / + data pbch (4, 5) / -0.08158485557580 / + data hcount (4, 5) / 3.00000000000000 / + data ascale (4, 5) / 1.00000000000000 / + data refcovcn(4, 5) / 2.78907145529198 / + data refcn (4, 5) / 2.69892868675959 / + data refsys (4, 5) / 1 / + data alphaiw(:,4, 5) / & + & 17.3839000, 17.1992340, 16.6725580, 14.8986510, & + & 12.7407520, 10.6754850, 8.8969080, 7.4349140, & + & 6.2546920, 5.3056760, 4.5401840, 3.9186610, & + & 2.9899200, 2.3464510, 1.8858730, 1.5464990, & + & 1.2900300, 0.8701190, 0.6260260, 0.3691130, & + & 0.2439620, 0.1143850, 0.0665550 / +! REF B2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 5) / 0.14920699562114 / + data refh (5, 5) / -0.04973566520705 / + data gffq (5, 5) / 0.32623589810063 / + data gffh (5, 5) / -0.10874529936688 / + data dftq (5, 5) / 0.04833100000000 / + data dfth (5, 5) / -0.01613466666667 / + data pbcq (5, 5) / 0.14920699562114 / + data pbch (5, 5) / -0.04973566520705 / + data hcount (5, 5) / 6.00000000000000 / + data ascale (5, 5) / 0.50000000000000 / + data refcovcn(5, 5) / 4.41282658799396 / + data refcn (5, 5) / 4.16018677774949 / + data refsys (5, 5) / 1 / + data alphaiw(:,5, 5) / & + & 33.3389310, 33.0011270, 32.0357710, 28.7639060, & + & 24.7422160, 20.8503600, 17.4641170, 14.6555110, & + & 12.3709610, 10.5223950, 9.0236300, 7.8016400, & + & 5.9670990, 4.6901690, 3.7733460, 3.0963780, & + & 2.5840490, 1.7440470, 1.2552220, 0.7404570, & + & 0.4896440, 0.2299100, 0.1339700 / + data refn(5) / 5 / +! REF C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 6) / 0.00000000000003 / + data refh (1, 6) / 0.00000000000000 / + data gffq (1, 6) / 0.00000000000000 / + data gffh (1, 6) / 0.00000000000000 / + data dftq (1, 6) / 0.00000000000003 / + data dfth (1, 6) / 0.00000000000000 / + data pbcq (1, 6) / 0.00000000000003 / + data pbch (1, 6) / 0.00000000000000 / + data hcount (1, 6) / 0.00000000000000 / + data ascale (1, 6) / 1.00000000000000 / + data refcovcn(1, 6) / 0.00000000000000 / + data refcn (1, 6) / 0.00000000000000 / + data refsys (1, 6) / 1 / + data alphaiw(:,1, 6) / & + & 12.3555340, 12.1386640, 11.5492610, 9.7999490, & + & 7.9916820, 6.4691120, 5.2715550, 4.3463700, & + & 3.6298580, 3.0691570, 2.6246820, 2.2676780, & + & 1.7384300, 1.3729830, 1.1110210, 0.9172590, & + & 0.7701000, 0.5269110, 0.3835030, 0.2298730, & + & 0.1535810, 0.0732580, 0.0431920 / +! REF CH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 6) / -0.12994870609992 / + data refh (2, 6) / 0.12994870609991 / + data gffq (2, 6) / -0.02290168279432 / + data gffh (2, 6) / 0.02290168279432 / + data dftq (2, 6) / -0.01475500000000 / + data dfth (2, 6) / 0.01475400000000 / + data pbcq (2, 6) / -0.12994870609992 / + data pbch (2, 6) / 0.12994870609991 / + data hcount (2, 6) / 1.00000000000000 / + data ascale (2, 6) / 1.00000000000000 / + data refcovcn(2, 6) / 0.91796403813847 / + data refcn (2, 6) / 0.93678378016253 / + data refsys (2, 6) / 1 / + data alphaiw(:,2, 6) / & + & 14.5482810, 14.2754640, 13.3786710, 11.3492310, & + & 9.4185310, 7.7719120, 6.4361850, 5.3728750, & + & 4.5287720, 3.8553340, 3.3134960, 2.8732790, & + & 2.2127670, 1.7514880, 1.4184590, 1.1710210, & + & 0.9825780, 0.6705550, 0.4865370, 0.2899040, & + & 0.1927160, 0.0910580, 0.0533330 / +! REF C2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 6) / -0.07885210889546 / + data refh (3, 6) / 0.07885210889546 / + data gffq (3, 6) / -0.03980976197579 / + data gffh (3, 6) / 0.03980976197579 / + data dftq (3, 6) / -0.09381500000000 / + data dfth (3, 6) / 0.09381750000000 / + data pbcq (3, 6) / -0.07885210889546 / + data pbch (3, 6) / 0.07885210889546 / + data hcount (3, 6) / 2.00000000000000 / + data ascale (3, 6) / 0.50000000000000 / + data refcovcn(3, 6) / 1.90969515660986 / + data refcn (3, 6) / 1.98840290522784 / + data refsys (3, 6) / 1 / + data alphaiw(:,3, 6) / & + & 23.0116230, 22.7312670, 21.9447640, 19.4160980, & + & 16.5257670, 13.8835800, 11.6644030, 9.8566400, & + & 8.3954220, 7.2118160, 6.2469570, 5.4540580, & + & 4.2475560, 3.3914730, 2.7655050, 2.2955930, & + & 1.9346700, 1.3305920, 0.9701360, 0.5811850, & + & 0.3874320, 0.1836940, 0.1078100 / +! REF C2H4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 6) / -0.07676348632210 / + data refh (4, 6) / 0.03838174316105 / + data gffq (4, 6) / -0.08223808160239 / + data gffh (4, 6) / 0.04111904080119 / + data dftq (4, 6) / -0.07569600000000 / + data dfth (4, 6) / 0.03783500000000 / + data pbcq (4, 6) / -0.07676348632210 / + data pbch (4, 6) / 0.03838174316105 / + data hcount (4, 6) / 4.00000000000000 / + data ascale (4, 6) / 0.50000000000000 / + data refcovcn(4, 6) / 2.84016766926976 / + data refcn (4, 6) / 2.98811560035585 / + data refsys (4, 6) / 1 / + data alphaiw(:,4, 6) / & + & 27.4537640, 27.0921900, 26.0934140, 23.0050050, & + & 19.6170750, 16.5717410, 14.0107840, 11.9057630, & + & 10.1859920, 8.7791490, 7.6227700, 6.6661200, & + & 5.2000230, 4.1529630, 3.3845150, 2.8065480, & + & 2.3623130, 1.6190990, 1.1765830, 0.7009620, & + & 0.4652560, 0.2188710, 0.1277540 / +! REF C2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 6) / -0.09463018889306 / + data refh (5, 6) / 0.03154339629768 / + data gffq (5, 6) / -0.12986994496604 / + data gffh (5, 6) / 0.04328998165535 / + data dftq (5, 6) / -0.07884500000000 / + data dfth (5, 6) / 0.02627566666667 / + data pbcq (5, 6) / -0.09463018889306 / + data pbch (5, 6) / 0.03154339629768 / + data hcount (5, 6) / 6.00000000000000 / + data ascale (5, 6) / 0.50000000000000 / + data refcovcn(5, 6) / 3.75679136595203 / + data refcn (5, 6) / 3.91658007424063 / + data refsys (5, 6) / 1 / + data alphaiw(:,5, 6) / & + & 28.3352760, 28.0932470, 27.3990360, 25.0151020, & + & 22.0076950, 18.9989890, 16.2867160, 13.9588710, & + & 12.0051730, 10.3795410, 9.0286370, 7.9030880, & + & 6.1676970, 4.9231280, 4.0083160, 3.3200870, & + & 2.7913060, 1.9077980, 1.3830030, 0.8207370, & + & 0.5431290, 0.2541200, 0.1477570 / +! REF C6H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (6, 6) / -0.02858951426466 / + data refh (6, 6) / 0.02858951426466 / + data gffq (6, 6) / -0.04355636440581 / + data gffh (6, 6) / 0.04355636440581 / + data dftq (6, 6) / -0.03982383333333 / + data dfth (6, 6) / 0.03982566666667 / + data pbcq (6, 6) / -0.02858951426466 / + data pbch (6, 6) / 0.02858951426466 / + data hcount (6, 6) / 6.00000000000000 / + data ascale (6, 6) / 0.16666666666667 / + data refcovcn(6, 6) / 3.03085564514363 / + data refcn (6, 6) / 3.36738299620414 / + data refsys (6, 6) / 1 / + data alphaiw(:,6, 6) / & + & 68.5832590, 67.5115260, 64.6123080, 56.1286650, & + & 47.4318310, 39.9459190, 33.7814890, 28.7553020, & + & 24.6561470, 21.2992860, 18.5340330, 16.2406480, & + & 12.7133690, 10.1832050, 8.3194640, 6.9133790, & + & 5.8298100, 4.0106600, 2.9230920, 1.7494800, & + & 1.1654830, 0.5523060, 0.3242020 / +! REF OC - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (7, 6) / 0.05061911118877 / + data refh (7, 6) / -0.05061911118877 / + data gffq (7, 6) / 0.25046018568775 / + data gffh (7, 6) / -0.25046018568775 / + data dftq (7, 6) / 0.09609600000000 / + data dfth (7, 6) / -0.09609000000000 / + data pbcq (7, 6) / 0.05061911118877 / + data pbch (7, 6) / -0.05061911118877 / + data hcount (7, 6) / 1.00000000000000 / + data ascale (7, 6) / 1.00000000000000 / + data refcovcn(7, 6) / 0.85558858362660 / + data refcn (7, 6) / 0.99795496874221 / + data refsys (7, 6) / 2 / + data alphaiw(:,7, 6) / & + & 7.7402500, 7.6643000, 7.4486700, 6.7286500, & + & 5.8533600, 5.0045500, 4.2585700, 3.6316200, & + & 3.1142900, 2.6894300, 2.3397600, 2.0503600, & + & 1.6066900, 1.2894400, 1.0561100, 0.8801010, & + & 0.7443600, 0.5158280, 0.3784030, 0.2287990, & + & 0.1535500, 0.0736385, 0.0435460 / + data refn(6) / 7 / +! REF N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 7) / 0.00000000000000 / + data refh (1, 7) / 0.00000000000000 / + data gffq (1, 7) / 0.00000000000000 / + data gffh (1, 7) / 0.00000000000000 / + data dftq (1, 7) / 0.00000000000000 / + data dfth (1, 7) / 0.00000000000000 / + data pbcq (1, 7) / 0.00000000000000 / + data pbch (1, 7) / 0.00000000000000 / + data hcount (1, 7) / 0.00000000000000 / + data ascale (1, 7) / 1.00000000000000 / + data refcovcn(1, 7) / 0.00000000000000 / + data refcn (1, 7) / 0.00000000000000 / + data refsys (1, 7) / 1 / + data alphaiw(:,1, 7) / & + & 7.5385090, 7.4657840, 7.2592230, 6.5708420, & + & 5.7412090, 4.9445040, 4.2474110, 3.6605820, & + & 3.1734720, 2.7700380, 2.4347170, 2.1542670, & + & 1.7174610, 1.3984350, 1.1591760, 0.9755810, & + & 0.8318860, 0.5852590, 0.4337270, 0.2654650, & + & 0.1792040, 0.0860960, 0.0507150 / +! REF NH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 7) / -0.17975409967299 / + data refh (2, 7) / 0.17975409967578 / + data gffq (2, 7) / -0.07063475619496 / + data gffh (2, 7) / 0.07063475619496 / + data dftq (2, 7) / -0.09635100000000 / + data dfth (2, 7) / 0.09635100000000 / + data pbcq (2, 7) / -0.17975409967299 / + data pbch (2, 7) / 0.17975409967578 / + data hcount (2, 7) / 1.00000000000000 / + data ascale (2, 7) / 1.00000000000000 / + data refcovcn(2, 7) / 0.85754164221022 / + data refcn (2, 7) / 0.96223670833723 / + data refsys (2, 7) / 1 / + data alphaiw(:,2, 7) / & + & 9.8340890, 9.6980440, 9.3521500, 8.3811310, & + & 7.3184230, 6.3183850, 5.4407240, 4.6956550, & + & 4.0720980, 3.5523310, 3.1184230, 2.7545880, & + & 2.1872670, 1.7734490, 1.4640490, 1.2275070, & + & 1.0430710, 0.7283800, 0.5365400, 0.3254160, & + & 0.2182610, 0.1038080, 0.0607780 / +! REF N2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 7) / -0.15258609373270 / + data refh (3, 7) / 0.15258609373270 / + data gffq (3, 7) / -0.08316426456479 / + data gffh (3, 7) / 0.08316426456479 / + data dftq (3, 7) / -0.11128400000000 / + data dfth (3, 7) / 0.11128900000000 / + data pbcq (3, 7) / -0.15258609373270 / + data pbch (3, 7) / 0.15258609373270 / + data hcount (3, 7) / 2.00000000000000 / + data ascale (3, 7) / 0.50000000000000 / + data refcovcn(3, 7) / 1.85551125911252 / + data refcn (3, 7) / 2.03974320011501 / + data refsys (3, 7) / 1 / + data alphaiw(:,3, 7) / & + & 18.5281530, 18.3270930, 17.7675350, 15.9940890, & + & 13.9674690, 12.0720960, 10.4237930, 9.0298300, & + & 7.8623050, 6.8857300, 6.0666250, 5.3763210, & + & 4.2923510, 3.4950320, 2.8948440, 2.4334700, & + & 2.0721210, 1.4520950, 1.0718490, 0.6513790, & + & 0.4372510, 0.2081480, 0.1219450 / +! REF NH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 7) / -0.42898039530792 / + data refh (4, 7) / 0.14299346510264 / + data gffq (4, 7) / -0.28886201479657 / + data gffh (4, 7) / 0.09628733826552 / + data dftq (4, 7) / -0.29233400000000 / + data dfth (4, 7) / 0.09745100000000 / + data pbcq (4, 7) / -0.42898039530792 / + data pbch (4, 7) / 0.14299346510264 / + data hcount (4, 7) / 3.00000000000000 / + data ascale (4, 7) / 1.00000000000000 / + data refcovcn(4, 7) / 2.57869812975032 / + data refcn (4, 7) / 2.91860691316081 / + data refsys (4, 7) / 1 / + data alphaiw(:,4, 7) / & + & 13.8928580, 13.7335660, 13.2948950, 11.9342710, & + & 10.4022050, 8.9706190, 7.7218140, 6.6635680, & + & 5.7772340, 5.0371340, 4.4181730, 3.8984410, & + & 3.0872240, 2.4956330, 2.0539790, 1.7170460, & + & 1.4549570, 1.0095450, 0.7395630, 0.4445600, & + & 0.2961500, 0.1392520, 0.0809340 / +! REF N2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 7) / -0.00000000000000 / + data refh (5, 7) / 0.00000000000000 / + data gffq (5, 7) / 0.00000000000000 / + data gffh (5, 7) / 0.00000000000000 / + data dftq (5, 7) / 0.00000100000000 / + data dfth (5, 7) / 0.00000000000000 / + data pbcq (5, 7) / -0.00000000000000 / + data pbch (5, 7) / 0.00000000000000 / + data hcount (5, 7) / 0.00000000000000 / + data ascale (5, 7) / 0.50000000000000 / + data refcovcn(5, 7) / 0.98084974872334 / + data refcn (5, 7) / 0.99922883865775 / + data refsys (5, 7) / 1 / + data alphaiw(:,5, 7) / & + & 11.6125430, 11.5410500, 11.3332410, 10.5895270, & + & 9.5886300, 8.5228410, 7.5106350, 6.6043140, & + & 5.8164280, 5.1406550, 4.5636850, 4.0709240, & + & 3.2858130, 2.6994530, 2.2527560, 1.9059510, & + & 1.6320270, 1.1565830, 0.8609730, 0.5294970, & + & 0.3582750, 0.1725840, 0.1018070 / + data refn(7) / 5 / +! REF O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 8) / -0.00000000000003 / + data refh (1, 8) / 0.00000000000000 / + data gffq (1, 8) / 0.00000000000000 / + data gffh (1, 8) / 0.00000000000000 / + data dftq (1, 8) / -0.00000000000003 / + data dfth (1, 8) / 0.00000000000000 / + data pbcq (1, 8) / -0.00000000000003 / + data pbch (1, 8) / 0.00000000000000 / + data hcount (1, 8) / 0.00000000000000 / + data ascale (1, 8) / 1.00000000000000 / + data refcovcn(1, 8) / 0.00000000000000 / + data refcn (1, 8) / 0.00000000000000 / + data refsys (1, 8) / 1 / + data alphaiw(:,1, 8) / & + & 5.1967090, 5.1644300, 5.0715690, 4.7484500, & + & 4.3273530, 3.8854260, 3.4648010, 3.0838640, & + & 2.7478290, 2.4553310, 2.2021600, 1.9832410, & + & 1.6287590, 1.3587170, 1.1492470, 0.9838790, & + & 0.8512370, 0.6158310, 0.4654260, 0.2921270, & + & 0.2001820, 0.0978590, 0.0579230 / +! REF OH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 8) / -0.33069375705525 / + data refh (2, 8) / 0.33069375705524 / + data gffq (2, 8) / -0.09569530505854 / + data gffh (2, 8) / 0.09569530505854 / + data dftq (2, 8) / -0.16394400000000 / + data dfth (2, 8) / 0.16394400000000 / + data pbcq (2, 8) / -0.33069375705525 / + data pbch (2, 8) / 0.33069375705524 / + data hcount (2, 8) / 1.00000000000000 / + data ascale (2, 8) / 1.00000000000000 / + data refcovcn(2, 8) / 0.80339801787087 / + data refcn (2, 8) / 0.95477946291734 / + data refsys (2, 8) / 1 / + data alphaiw(:,2, 8) / & + & 7.2941570, 7.2356790, 7.0728280, 6.5406890, & + & 5.8872890, 5.2288430, 4.6198180, 4.0794700, & + & 3.6098730, 3.2056430, 2.8587920, 2.5610180, & + & 2.0831650, 1.7231230, 1.4466600, 1.2304460, & + & 1.0585030, 0.7570550, 0.5672680, 0.3517810, & + & 0.2391180, 0.1155270, 0.0679560 / +! REF OH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 8) / -0.56376707069089 / + data refh (3, 8) / 0.28188353534545 / + data gffq (3, 8) / -0.22131090488332 / + data gffh (3, 8) / 0.11065545244166 / + data dftq (3, 8) / -0.31412100000000 / + data dfth (3, 8) / 0.15706300000000 / + data pbcq (3, 8) / -0.56376707069089 / + data pbch (3, 8) / 0.28188353534545 / + data hcount (3, 8) / 2.00000000000000 / + data ascale (3, 8) / 1.00000000000000 / + data refcovcn(3, 8) / 1.60985102409294 / + data refcn (3, 8) / 1.92397727204924 / + data refsys (3, 8) / 1 / + data alphaiw(:,3, 8) / & + & 9.3715840, 9.2917670, 9.0663960, 8.3227770, & + & 7.4235050, 6.5392070, 5.7386200, 5.0398020, & + & 4.4396540, 3.9274640, 3.4907530, 3.1176580, & + & 2.5222470, 2.0764190, 1.7359450, 1.4709930, & + & 1.2612520, 0.8959550, 0.6678320, 0.4109820, & + & 0.2778660, 0.1331600, 0.0779780 / +! REF O2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 8) / -0.00000000000000 / + data refh (4, 8) / 0.00000000000000 / + data gffq (4, 8) / 0.00000000000000 / + data gffh (4, 8) / 0.00000000000000 / + data dftq (4, 8) / -0.00000200000000 / + data dfth (4, 8) / 0.00000000000000 / + data pbcq (4, 8) / -0.00000000000000 / + data pbch (4, 8) / 0.00000000000000 / + data hcount (4, 8) / 0.00000000000000 / + data ascale (4, 8) / 0.50000000000000 / + data refcovcn(4, 8) / 0.97945469259285 / + data refcn (4, 8) / 0.98356392645484 / + data refsys (4, 8) / 1 / + data alphaiw(:,4, 8) / & + & 10.3975870, 10.3144230, 10.0802310, 9.3150480, & + & 8.4027020, 7.5095120, 6.6939110, 5.9700690, & + & 5.3361820, 4.7845300, 4.3054570, 3.8891980, & + & 3.2100590, 2.6878840, 2.2798670, 1.9559530, & + & 1.6950280, 1.2295900, 0.9306730, 0.5848620, & + & 0.4008950, 0.1959850, 0.1160240 / + data refn(8) / 4 / +! REF F - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 9) / -0.00000000000002 / + data refh (1, 9) / 0.00000000000000 / + data gffq (1, 9) / 0.00000000000000 / + data gffh (1, 9) / 0.00000000000000 / + data dftq (1, 9) / -0.00000000000002 / + data dfth (1, 9) / 0.00000000000000 / + data pbcq (1, 9) / -0.00000000000002 / + data pbch (1, 9) / 0.00000000000000 / + data hcount (1, 9) / 0.00000000000000 / + data ascale (1, 9) / 1.00000000000000 / + data refcovcn(1, 9) / 0.00000000000000 / + data refcn (1, 9) / 0.00000000000000 / + data refsys (1, 9) / 1 / + data alphaiw(:,1, 9) / & + & 3.6338390, 3.6196960, 3.5783940, 3.4279380, & + & 3.2173720, 2.9799290, 2.7383490, 2.5057910, & + & 2.2889990, 2.0908140, 1.9117910, 1.7512000, & + & 1.4795260, 1.2627740, 1.0886880, 0.9474060, & + & 0.8314380, 0.6189740, 0.4778550, 0.3086410, & + & 0.2153540, 0.1079130, 0.0645990 / +! REF FH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 9) / -0.39039775537727 / + data refh (2, 9) / 0.39039775537727 / + data gffq (2, 9) / -0.20497805789232 / + data gffh (2, 9) / 0.20497805789232 / + data dftq (2, 9) / -0.22072200000000 / + data dfth (2, 9) / 0.22072100000000 / + data pbcq (2, 9) / -0.39039775537727 / + data pbch (2, 9) / 0.39039775537727 / + data hcount (2, 9) / 1.00000000000000 / + data ascale (2, 9) / 1.00000000000000 / + data refcovcn(2, 9) / 0.74042772260261 / + data refcn (2, 9) / 0.98111122978518 / + data refsys (2, 9) / 1 / + data alphaiw(:,2, 9) / & + & 5.4170520, 5.3885820, 5.3062630, 5.0155720, & + & 4.6285580, 4.2137360, 3.8104020, 3.4368990, & + & 3.0998560, 2.7999440, 2.5350070, 2.3017150, & + & 1.9155660, 1.6145960, 1.3772910, 1.1876550, & + & 1.0340620, 0.7578460, 0.5783980, 0.3678490, & + & 0.2541230, 0.1255490, 0.0746120 / + data refn(9) / 2 / +! REF Ne - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 10) / -0.00000000000000 / + data refh (1, 10) / 0.00000000000000 / + data gffq (1, 10) / 0.00000000000000 / + data gffh (1, 10) / 0.00000000000000 / + data dftq (1, 10) / -0.00000000000000 / + data dfth (1, 10) / 0.00000000000000 / + data pbcq (1, 10) / -0.00000000000000 / + data pbch (1, 10) / 0.00000000000000 / + data hcount (1, 10) / 0.00000000000000 / + data ascale (1, 10) / 1.00000000000000 / + data refcovcn(1, 10) / 0.00000000000000 / + data refcn (1, 10) / 0.00000000000000 / + data refsys (1, 10) / 1 / + data alphaiw(:,1, 10) / & + & 2.6227940, 2.6160810, 2.5963010, 2.5221150, & + & 2.4130070, 2.2831850, 2.1442240, 2.0040890, & + & 1.8677460, 1.7380750, 1.6165850, 1.5039070, & + & 1.3049180, 1.1383170, 0.9993630, 0.8832020, & + & 0.7855560, 0.6010260, 0.4739350, 0.3155110, & + & 0.2245720, 0.1157090, 0.0702160 / + data refn(10) / 1 / +! REF Na - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 11) / -0.00000000000000 / + data refh (1, 11) / 0.00000000000000 / + data gffq (1, 11) / 0.00000000000000 / + data gffh (1, 11) / 0.00000000000000 / + data dftq (1, 11) / -0.00000000000000 / + data dfth (1, 11) / 0.00000000000000 / + data pbcq (1, 11) / -0.00000000000000 / + data pbch (1, 11) / 0.00000000000000 / + data hcount (1, 11) / 0.00000000000000 / + data ascale (1, 11) / 1.00000000000000 / + data refcovcn(1, 11) / 0.00000000000000 / + data refcn (1, 11) / 0.00000000000000 / + data refsys (1, 11) / 1 / + data alphaiw(:,1, 11) / & + & 170.9285310, 119.1946230, 62.8166710, 22.2250350, & + & 11.0609650, 6.7225680, 4.6167630, 3.4360280, & + & 2.7038020, 2.2145400, 1.8682650, 1.6117710, & + & 1.2586520, 1.0272610, 0.8636930, 0.7418060, & + & 0.6474800, 0.4849210, 0.3823130, 0.2620130, & + & 0.1947130, 0.1108050, 0.0717200 / +! REF NaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 11) / 0.44612438807873 / + data refh (2, 11) / -0.44612438807873 / + data gffq (2, 11) / 0.10994172191232 / + data gffh (2, 11) / -0.10994172191232 / + data dftq (2, 11) / 0.36819000000000 / + data dfth (2, 11) / -0.36819400000000 / + data pbcq (2, 11) / 0.44612438807873 / + data pbch (2, 11) / -0.44612438807873 / + data hcount (2, 11) / 1.00000000000000 / + data ascale (2, 11) / 1.00000000000000 / + data refcovcn(2, 11) / 0.78013704853328 / + data refcn (2, 11) / 0.89455816253151 / + data refsys (2, 11) / 1 / + data alphaiw(:,2, 11) / & + & 40.8166710, 37.3885700, 30.2959980, 18.3845350, & + & 11.8437670, 8.2528940, 6.1199710, 4.7572100, & + & 3.8333160, 3.1762600, 2.6903860, 2.3193520, & + & 1.7948680, 1.4454310, 1.1979870, 1.0146980, & + & 0.8742120, 0.6365370, 0.4905090, 0.3247020, & + & 0.2353690, 0.1290210, 0.0819540 / + data refn(11) / 2 / +! REF Mg - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 12) / -0.00000000000000 / + data refh (1, 12) / 0.00000000000000 / + data gffq (1, 12) / 0.00000000000000 / + data gffh (1, 12) / 0.00000000000000 / + data dftq (1, 12) / -0.00000000000000 / + data dfth (1, 12) / 0.00000000000000 / + data pbcq (1, 12) / -0.00000000000000 / + data pbch (1, 12) / 0.00000000000000 / + data hcount (1, 12) / 0.00000000000000 / + data ascale (1, 12) / 1.00000000000000 / + data refcovcn(1, 12) / 0.00000000000000 / + data refcn (1, 12) / 0.00000000000000 / + data refsys (1, 12) / 1 / + data alphaiw(:,1, 12) / & + & 75.6666810, 68.6955210, 53.9153050, 29.2692840, & + & 16.8382330, 10.6997010, 7.3793160, 5.4168470, & + & 4.1702110, 3.3314920, 2.7405460, 2.3081520, & + & 1.7285400, 1.3653680, 1.1201210, 0.9447260, & + & 0.8135180, 0.5959160, 0.4626290, 0.3079420, & + & 0.2219990, 0.1188580, 0.0745220 / +! REF MgH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 12) / 0.31858753415090 / + data refh (2, 12) / -0.31858753415090 / + data gffq (2, 12) / 0.10438489589489 / + data gffh (2, 12) / -0.10438489589489 / + data dftq (2, 12) / 0.23345000000000 / + data dfth (2, 12) / -0.23345000000000 / + data pbcq (2, 12) / 0.31858753415090 / + data pbch (2, 12) / -0.31858753415090 / + data hcount (2, 12) / 1.00000000000000 / + data ascale (2, 12) / 1.00000000000000 / + data refcovcn(2, 12) / 0.82381353811111 / + data refcn (2, 12) / 0.88429005371236 / + data refsys (2, 12) / 1 / + data alphaiw(:,2, 12) / & + & 65.0041490, 57.3670330, 44.6926220, 26.8427890, & + & 17.2249920, 11.8363720, 8.6109420, 6.5554130, & + & 5.1738650, 4.2034870, 3.4965440, 2.9655110, & + & 2.2334680, 1.7623610, 1.4391360, 1.2060360, & + & 1.0311360, 0.7419490, 0.5670970, 0.3688080, & + & 0.2617440, 0.1369550, 0.0847940 / +! REF MgH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 12) / 0.41366314100958 / + data refh (3, 12) / -0.20683157050479 / + data gffq (3, 12) / 0.22781535424450 / + data gffh (3, 12) / -0.11390767712225 / + data dftq (3, 12) / 0.48884700000000 / + data dfth (3, 12) / -0.24442000000000 / + data pbcq (3, 12) / 0.41366314100958 / + data pbch (3, 12) / -0.20683157050479 / + data hcount (3, 12) / 2.00000000000000 / + data ascale (3, 12) / 1.00000000000000 / + data refcovcn(3, 12) / 1.66814089539837 / + data refcn (3, 12) / 1.81519518389967 / + data refsys (3, 12) / 1 / + data alphaiw(:,3, 12) / & + & 34.5442750, 33.5344340, 30.8656630, 23.6561780, & + & 17.3397030, 12.8432530, 9.7723270, 7.6521380, & + & 6.1504810, 5.0567630, 4.2388110, 3.6123090, & + & 2.7314370, 2.1542960, 1.7542370, 1.4641950, & + & 1.2461470, 0.8862330, 0.6703080, 0.4289380, & + & 0.3010120, 0.1548430, 0.0949500 / + data refn(12) / 3 / +! REF Al - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 13) / -0.00000000000001 / + data refh (1, 13) / 0.00000000000000 / + data gffq (1, 13) / 0.00000000000000 / + data gffh (1, 13) / 0.00000000000000 / + data dftq (1, 13) / -0.00000000000001 / + data dfth (1, 13) / 0.00000000000000 / + data pbcq (1, 13) / -0.00000000000001 / + data pbch (1, 13) / 0.00000000000000 / + data hcount (1, 13) / 0.00000000000000 / + data ascale (1, 13) / 1.00000000000000 / + data refcovcn(1, 13) / 0.00000000000000 / + data refcn (1, 13) / 0.00000000000000 / + data refsys (1, 13) / 1 / + data alphaiw(:,1, 13) / & + & 60.8923430, 56.3100140, 46.7886820, 29.5825800, & + & 18.9999900, 12.8554770, 9.1653720, 6.8351170, & + & 5.2901970, 4.2211880, 3.4539770, 2.8860210, & + & 2.1186190, 1.6376640, 1.3157820, 1.0890010, & + & 0.9224950, 0.6556710, 0.5002950, 0.3292210, & + & 0.2377920, 0.1286420, 0.0807650 / +! REF AlH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 13) / 0.24477296607919 / + data refh (2, 13) / -0.24477296607920 / + data gffq (2, 13) / 0.10628443745944 / + data gffh (2, 13) / -0.10628443745944 / + data dftq (2, 13) / 0.09741300000000 / + data dfth (2, 13) / -0.09741400000000 / + data pbcq (2, 13) / 0.24477296607919 / + data pbch (2, 13) / -0.24477296607920 / + data hcount (2, 13) / 1.00000000000000 / + data ascale (2, 13) / 1.00000000000000 / + data refcovcn(2, 13) / 0.86504134538423 / + data refcn (2, 13) / 0.88794519729667 / + data refsys (2, 13) / 1 / + data alphaiw(:,2, 13) / & + & 56.2109890, 52.4017100, 44.3132520, 29.4084250, & + & 19.9025080, 14.0717810, 10.3773750, 7.9372390, & + & 6.2599590, 5.0653090, 4.1877030, 3.5255730, & + & 2.6117110, 2.0262590, 1.6284670, 1.3453070, & + & 1.1360060, 0.7989100, 0.6026620, 0.3886840, & + & 0.2764850, 0.1461420, 0.0906750 / +! REF AlH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 13) / 0.36087050298018 / + data refh (3, 13) / -0.18043525149009 / + data gffq (3, 13) / 0.20633626731839 / + data gffh (3, 13) / -0.10316813365919 / + data dftq (3, 13) / 0.29823500000000 / + data dfth (3, 13) / -0.14912100000000 / + data pbcq (3, 13) / 0.36087050298018 / + data pbch (3, 13) / -0.18043525149009 / + data hcount (3, 13) / 2.00000000000000 / + data ascale (3, 13) / 1.00000000000000 / + data refcovcn(3, 13) / 1.73132384012063 / + data refcn (3, 13) / 1.77843924691605 / + data refsys (3, 13) / 1 / + data alphaiw(:,3, 13) / & + & 43.0078740, 40.3049500, 35.7272810, 26.8099970, & + & 19.8081180, 14.8306090, 11.3606550, 8.9171350, & + & 7.1607780, 5.8687510, 4.8965000, 4.1493490, & + & 3.0979680, 2.4116390, 1.9395410, 1.6007580, & + & 1.3490360, 0.9419730, 0.7048990, 0.4480100, & + & 0.3150480, 0.1635630, 0.1005420 / +! REF AlH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 13) / 0.43660324430151 / + data refh (4, 13) / -0.14553441476717 / + data gffq (4, 13) / 0.31949849586723 / + data gffh (4, 13) / -0.10649949862241 / + data dftq (4, 13) / 0.45393300000000 / + data dfth (4, 13) / -0.15131333333333 / + data pbcq (4, 13) / 0.43660324430151 / + data pbch (4, 13) / -0.14553441476717 / + data hcount (4, 13) / 3.00000000000000 / + data ascale (4, 13) / 1.00000000000000 / + data refcovcn(4, 13) / 2.61310315993501 / + data refcn (4, 13) / 2.70236122300870 / + data refsys (4, 13) / 1 / + data alphaiw(:,4, 13) / & + & 32.2831180, 31.7115930, 30.1255060, 25.2170820, & + & 20.0120360, 15.6749350, 12.3626340, 9.8945680, & + & 8.0530620, 6.6626970, 5.5965060, 4.7654850, & + & 3.5787890, 2.7932030, 2.2479080, 1.8542580, & + & 1.5606340, 1.0843300, 0.8067590, 0.5072070, & + & 0.3535600, 0.1809750, 0.1104040 / + data refn(13) / 4 / +! REF Si - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 14) / -0.00000000000000 / + data refh (1, 14) / 0.00000000000000 / + data gffq (1, 14) / 0.00000000000000 / + data gffh (1, 14) / 0.00000000000000 / + data dftq (1, 14) / -0.00000000000000 / + data dfth (1, 14) / 0.00000000000000 / + data pbcq (1, 14) / -0.00000000000000 / + data pbch (1, 14) / 0.00000000000000 / + data hcount (1, 14) / 0.00000000000000 / + data ascale (1, 14) / 1.00000000000000 / + data refcovcn(1, 14) / 0.00000000000000 / + data refcn (1, 14) / 0.00000000000000 / + data refsys (1, 14) / 1 / + data alphaiw(:,1, 14) / & + & 38.9490650, 37.5127500, 33.9244170, 25.1761170, & + & 18.0845250, 13.1765080, 9.8616700, 7.5917060, & + & 5.9982420, 4.8493400, 3.9995310, 3.3561160, & + & 2.4668840, 1.8982190, 1.5134620, 1.2411020, & + & 1.0410670, 0.7226000, 0.5405560, 0.3465530, & + & 0.2471760, 0.1332610, 0.0845050 / +! REF SiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 14) / 0.16996092559244 / + data refh (2, 14) / -0.16996092559245 / + data gffq (2, 14) / 0.01297677782255 / + data gffh (2, 14) / -0.01297677782255 / + data dftq (2, 14) / 0.10844400000000 / + data dfth (2, 14) / -0.10844300000000 / + data pbcq (2, 14) / 0.16996092559244 / + data pbch (2, 14) / -0.16996092559245 / + data hcount (2, 14) / 1.00000000000000 / + data ascale (2, 14) / 1.00000000000000 / + data refcovcn(2, 14) / 0.89116728391803 / + data refcn (2, 14) / 0.86408191235037 / + data refsys (2, 14) / 1 / + data alphaiw(:,2, 14) / & + & 38.0097750, 36.6441270, 33.3701090, 25.5897470, & + & 19.0941400, 14.3691430, 11.0297080, 8.6569570, & + & 6.9417830, 5.6758970, 4.7217950, 3.9882980, & + & 2.9570580, 2.2858030, 1.8259530, 1.4975500, & + & 1.2548440, 0.8660940, 0.6430810, 0.4060490, & + & 0.2858610, 0.1507420, 0.0943940 / +! REF SiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 14) / 0.24464662605511 / + data refh (3, 14) / -0.12232331302756 / + data gffq (3, 14) / 0.02293812707291 / + data gffh (3, 14) / -0.01146906353645 / + data dftq (3, 14) / 0.09099000000000 / + data dfth (3, 14) / -0.04549600000000 / + data pbcq (3, 14) / 0.24464662605511 / + data pbch (3, 14) / -0.12232331302756 / + data hcount (3, 14) / 2.00000000000000 / + data ascale (3, 14) / 1.00000000000000 / + data refcovcn(3, 14) / 1.82181156460779 / + data refcn (3, 14) / 1.80256111219284 / + data refsys (3, 14) / 1 / + data alphaiw(:,3, 14) / & + & 37.2763200, 36.2054630, 33.4711240, 26.4376500, & + & 20.2438260, 15.5716430, 12.1648030, 9.6798740, & + & 7.8448670, 6.4670510, 5.4140820, 4.5954000, & + & 3.4297600, 2.6610590, 2.1295730, 1.7474840, & + & 1.4637430, 1.0070410, 0.7441640, 0.4650030, & + & 0.3243180, 0.1681920, 0.1042810 / +! REF Si2H4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 14) / 0.20893087907609 / + data refh (4, 14) / -0.10446543953805 / + data gffq (4, 14) / 0.01691048695485 / + data gffh (4, 14) / -0.00845524347743 / + data dftq (4, 14) / 0.08951100000000 / + data dfth (4, 14) / -0.04475900000000 / + data pbcq (4, 14) / 0.20893087907609 / + data pbch (4, 14) / -0.10446543953805 / + data hcount (4, 14) / 4.00000000000000 / + data ascale (4, 14) / 0.50000000000000 / + data refcovcn(4, 14) / 2.79965041679015 / + data refcn (4, 14) / 2.76456855307177 / + data refsys (4, 14) / 1 / + data alphaiw(:,4, 14) / & + & 75.2662880, 72.3612970, 65.6345910, 50.8100850, & + & 38.9033790, 30.0787730, 23.6268450, 18.8896320, & + & 15.3681050, 12.7085630, 10.6661350, 9.0717390, & + & 6.7912830, 5.2803260, 4.2321590, 3.4767820, & + & 2.9147970, 2.0082810, 1.4853250, 0.9289700, & + & 0.6481770, 0.3362410, 0.2084750 / +! REF Si2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 14) / 0.36245313625297 / + data refh (5, 14) / -0.12081771208432 / + data gffq (5, 14) / 0.01748123904384 / + data gffh (5, 14) / -0.00582707968128 / + data dftq (5, 14) / 0.18170400000000 / + data dfth (5, 14) / -0.06057216666667 / + data pbcq (5, 14) / 0.36245313625297 / + data pbch (5, 14) / -0.12081771208432 / + data hcount (5, 14) / 6.00000000000000 / + data ascale (5, 14) / 0.50000000000000 / + data refcovcn(5, 14) / 3.66688254214575 / + data refcn (5, 14) / 3.57011674436198 / + data refsys (5, 14) / 1 / + data alphaiw(:,5, 14) / & + & 61.7861480, 60.8116450, 58.0975290, 49.5798710, & + & 40.2758690, 32.2331470, 25.8672360, 20.9751250, & + & 17.2319240, 14.3488200, 12.1032080, 10.3316220, & + & 7.7698820, 6.0547620, 4.8568220, 3.9895410, & + & 3.3422950, 2.2952740, 1.6903860, 1.0479590, & + & 0.7255320, 0.3711770, 0.2282300 / + data refn(14) / 5 / +! REF P - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 15) / -0.00000000000000 / + data refh (1, 15) / 0.00000000000000 / + data gffq (1, 15) / 0.00000000000000 / + data gffh (1, 15) / 0.00000000000000 / + data dftq (1, 15) / -0.00000000000000 / + data dfth (1, 15) / 0.00000000000000 / + data pbcq (1, 15) / -0.00000000000000 / + data pbch (1, 15) / 0.00000000000000 / + data hcount (1, 15) / 0.00000000000000 / + data ascale (1, 15) / 1.00000000000000 / + data refcovcn(1, 15) / 0.00000000000000 / + data refcn (1, 15) / 0.00000000000000 / + data refsys (1, 15) / 1 / + data alphaiw(:,1, 15) / & + & 25.9470070, 25.4290340, 24.0216260, 19.8723550, & + & 15.6749860, 12.2514680, 9.6516650, 7.7129690, & + & 6.2628530, 5.1656700, 4.3233980, 3.6669330, & + & 2.7311570, 2.1144260, 1.6888290, 1.3835900, & + & 1.1574800, 0.7949870, 0.5875340, 0.3687610, & + & 0.2592740, 0.1378720, 0.0875080 / +! REF PH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 15) / -0.08781918655144 / + data refh (2, 15) / 0.08781918655141 / + data gffq (2, 15) / 0.00085250738672 / + data gffh (2, 15) / -0.00085250738672 / + data dftq (2, 15) / 0.02053400000000 / + data dfth (2, 15) / -0.02053400000000 / + data pbcq (2, 15) / -0.08781918655144 / + data pbch (2, 15) / 0.08781918655141 / + data hcount (2, 15) / 1.00000000000000 / + data ascale (2, 15) / 1.00000000000000 / + data refcovcn(2, 15) / 0.97417010657999 / + data refcn (2, 15) / 0.96332271856743 / + data refsys (2, 15) / 1 / + data alphaiw(:,2, 15) / & + & 27.8753970, 27.3122270, 25.8232190, 21.5634300, & + & 17.2591270, 13.6872210, 10.9190600, 8.8162050, & + & 7.2183460, 5.9933920, 5.0426620, 4.2948080, & + & 3.2172770, 2.4989620, 1.9991280, 1.6384630, & + & 1.3701110, 0.9379270, 0.6897680, 0.4281650, & + & 0.2979330, 0.1553700, 0.0974170 / +! REF P2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 15) / -0.03728533692564 / + data refh (3, 15) / 0.03728533692564 / + data gffq (3, 15) / -0.00627936010368 / + data gffh (3, 15) / 0.00627936010368 / + data dftq (3, 15) / 0.00896800000000 / + data dfth (3, 15) / -0.00896100000000 / + data pbcq (3, 15) / -0.03728533692564 / + data pbch (3, 15) / 0.03728533692564 / + data hcount (3, 15) / 2.00000000000000 / + data ascale (3, 15) / 0.50000000000000 / + data refcovcn(3, 15) / 1.97021206212254 / + data refcn (3, 15) / 2.02148824007263 / + data refsys (3, 15) / 1 / + data alphaiw(:,3, 15) / & + & 55.7853670, 54.5314410, 51.2683850, 42.3425800, & + & 33.7346300, 26.7484370, 21.3755400, 17.2987970, & + & 14.1966540, 11.8128320, 9.9578290, 8.4949500, & + & 6.3802250, 4.9651180, 3.9775280, 3.2633040, & + & 2.7309600, 1.8718860, 1.3776140, 0.8557670, & + & 0.5956760, 0.3107310, 0.1948320 / +! REF PH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 15) / -0.11027373030425 / + data refh (4, 15) / 0.03675791010142 / + data gffq (4, 15) / -0.03543913828014 / + data gffh (4, 15) / 0.01181304609338 / + data dftq (4, 15) / 0.01948500000000 / + data dfth (4, 15) / -0.00648966666667 / + data pbcq (4, 15) / -0.11027373030425 / + data pbch (4, 15) / 0.03675791010142 / + data hcount (4, 15) / 3.00000000000000 / + data ascale (4, 15) / 1.00000000000000 / + data refcovcn(4, 15) / 2.92433580420873 / + data refcn (4, 15) / 2.89792992286545 / + data refsys (4, 15) / 1 / + data alphaiw(:,4, 15) / & + & 30.4586930, 29.9832590, 28.6718190, 24.6351360, & + & 20.2683100, 16.4561420, 13.3810200, 10.9693570, & + & 9.0896850, 7.6189190, 6.4582620, 5.5327160, & + & 4.1782340, 3.2605350, 2.6145330, 2.1444890, & + & 1.7926280, 1.2223890, 0.8934200, 0.5466340, & + & 0.3750780, 0.1903100, 0.1172040 / + data refn(15) / 4 / +! REF S - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 16) / 0.00000000000000 / + data refh (1, 16) / 0.00000000000000 / + data gffq (1, 16) / 0.00000000000000 / + data gffh (1, 16) / 0.00000000000000 / + data dftq (1, 16) / 0.00000000000000 / + data dfth (1, 16) / 0.00000000000000 / + data pbcq (1, 16) / 0.00000000000000 / + data pbch (1, 16) / 0.00000000000000 / + data hcount (1, 16) / 0.00000000000000 / + data ascale (1, 16) / 1.00000000000000 / + data refcovcn(1, 16) / 0.00000000000000 / + data refcn (1, 16) / 0.00000000000000 / + data refsys (1, 16) / 1 / + data alphaiw(:,1, 16) / & + & 19.6135110, 19.3396950, 18.5777950, 16.1740460, & + & 13.4828010, 11.0662650, 9.0764420, 7.4918500, & + & 6.2419920, 5.2546810, 4.4695850, 3.8397190, & + & 2.9119750, 2.2796060, 1.8328050, 1.5069310, & + & 1.2625940, 0.8658660, 0.6364800, 0.3940160, & + & 0.2736140, 0.1429400, 0.0902880 / +! REF SH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 16) / -0.17222508480771 / + data refh (2, 16) / 0.17222508480770 / + data gffq (2, 16) / -0.03269622227579 / + data gffh (2, 16) / 0.03269622227579 / + data dftq (2, 16) / -0.06020800000000 / + data dfth (2, 16) / 0.06020800000000 / + data pbcq (2, 16) / -0.17222508480771 / + data pbch (2, 16) / 0.17222508480770 / + data hcount (2, 16) / 1.00000000000000 / + data ascale (2, 16) / 1.00000000000000 / + data refcovcn(2, 16) / 0.92122075317937 / + data refcn (2, 16) / 0.96403891613090 / + data refsys (2, 16) / 1 / + data alphaiw(:,2, 16) / & + & 22.2041430, 21.8891090, 21.0218000, 18.3279640, & + & 15.3337320, 12.6407210, 10.4119420, 8.6265960, & + & 7.2105080, 6.0862970, 5.1884110, 4.4652670, & + & 3.3950220, 2.6615450, 2.1411100, 1.7603030, & + & 1.4740840, 1.0081850, 0.7383390, 0.4532570, & + & 0.3121980, 0.1604390, 0.1002160 / +! REF SH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 16) / -0.34208315600281 / + data refh (3, 16) / 0.17104157800140 / + data gffq (3, 16) / -0.08087317297997 / + data gffh (3, 16) / 0.04043658648998 / + data dftq (3, 16) / -0.12414700000000 / + data dfth (3, 16) / 0.06208000000000 / + data pbcq (3, 16) / -0.34208315600281 / + data pbch (3, 16) / 0.17104157800140 / + data hcount (3, 16) / 2.00000000000000 / + data ascale (3, 16) / 1.00000000000000 / + data refcovcn(3, 16) / 1.84305370631051 / + data refcn (3, 16) / 1.93090704363577 / + data refsys (3, 16) / 1 / + data alphaiw(:,3, 16) / & + & 24.5118610, 24.1774360, 23.2503900, 20.3440110, & + & 17.0929990, 14.1530500, 11.7050130, 9.7320240, & + & 8.1583820, 6.9030290, 5.8962250, 5.0824590, & + & 3.8729230, 3.0400830, 2.4470470, 2.0119580, & + & 1.6842890, 1.1498080, 0.8397730, 0.5122980, & + & 0.3506710, 0.1779010, 0.1101270 / + data refn(16) / 3 / +! REF Cl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 17) / 0.00000000000002 / + data refh (1, 17) / 0.00000000000000 / + data gffq (1, 17) / 0.00000000000000 / + data gffh (1, 17) / 0.00000000000000 / + data dftq (1, 17) / 0.00000000000002 / + data dfth (1, 17) / 0.00000000000000 / + data pbcq (1, 17) / 0.00000000000002 / + data pbch (1, 17) / 0.00000000000000 / + data hcount (1, 17) / 0.00000000000000 / + data ascale (1, 17) / 1.00000000000000 / + data refcovcn(1, 17) / 0.00000000000000 / + data refcn (1, 17) / 0.00000000000000 / + data refsys (1, 17) / 1 / + data alphaiw(:,1, 17) / & + & 14.6510610, 14.5166850, 14.1329320, 12.8305660, & + & 11.2118050, 9.6110460, 8.1817260, 6.9658720, & + & 5.9541940, 5.1193500, 4.4310730, 3.8619390, & + & 2.9935150, 2.3788950, 1.9324470, 1.6000440, & + & 1.3469040, 0.9286160, 0.6827690, 0.4202900, & + & 0.2895830, 0.1489740, 0.0934510 / +! REF ClH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 17) / -0.33096562467171 / + data refh (2, 17) / 0.33096562467171 / + data gffq (2, 17) / -0.09786652098161 / + data gffh (2, 17) / 0.09786652098161 / + data dftq (2, 17) / -0.13139700000000 / + data dfth (2, 17) / 0.13139800000000 / + data pbcq (2, 17) / -0.33096562467171 / + data pbch (2, 17) / 0.33096562467171 / + data hcount (2, 17) / 1.00000000000000 / + data ascale (2, 17) / 1.00000000000000 / + data refcovcn(2, 17) / 0.84388620987588 / + data refcn (2, 17) / 0.97514777355994 / + data refsys (2, 17) / 1 / + data alphaiw(:,2, 17) / & + & 17.2630540, 17.0983080, 16.6294740, 15.0531340, & + & 13.1168290, 11.2193720, 9.5356020, 8.1091300, & + & 6.9254200, 5.9504380, 5.1476860, 4.4845120, & + & 3.4734290, 2.7582120, 2.2387270, 1.8518950, & + & 1.5572580, 1.0703600, 0.7842990, 0.4793850, & + & 0.3280880, 0.1664540, 0.1033810 / + data refn(17) / 2 / +! REF Ar - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 18) / -0.00000000000000 / + data refh (1, 18) / 0.00000000000000 / + data gffq (1, 18) / 0.00000000000000 / + data gffh (1, 18) / 0.00000000000000 / + data dftq (1, 18) / -0.00000000000000 / + data dfth (1, 18) / 0.00000000000000 / + data pbcq (1, 18) / -0.00000000000000 / + data pbch (1, 18) / 0.00000000000000 / + data hcount (1, 18) / 0.00000000000000 / + data ascale (1, 18) / 1.00000000000000 / + data refcovcn(1, 18) / 0.00000000000000 / + data refcn (1, 18) / 0.00000000000000 / + data refsys (1, 18) / 1 / + data alphaiw(:,1, 18) / & + & 11.1080370, 11.0394140, 10.8402330, 10.1295640, & + & 9.1733700, 8.1487470, 7.1654820, 6.2757630, & + & 5.4960060, 4.8240080, 4.2494460, 3.7594860, & + & 2.9839560, 2.4128240, 1.9852170, 1.6593100, & + & 1.4065440, 0.9797740, 0.7235180, 0.4456840, & + & 0.3060220, 0.1557480, 0.0970350 / + data refn(18) / 1 / +! REF K - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 19) / -0.00000000000000 / + data refh (1, 19) / 0.00000000000000 / + data gffq (1, 19) / 0.00000000000000 / + data gffh (1, 19) / 0.00000000000000 / + data dftq (1, 19) / -0.00000000000000 / + data dfth (1, 19) / 0.00000000000000 / + data pbcq (1, 19) / -0.00000000000000 / + data pbch (1, 19) / 0.00000000000000 / + data hcount (1, 19) / 0.00000000000000 / + data ascale (1, 19) / 1.00000000000000 / + data refcovcn(1, 19) / 0.00000000000000 / + data refcn (1, 19) / 0.00000000000000 / + data refsys (1, 19) / 1 / + data alphaiw(:,1, 19) / & + & 366.6173270, 195.2407260, 83.8654450, 28.8051330, & + & 15.9216120, 10.9496410, 8.4035800, 6.8431600, & + & 5.7666680, 4.9640380, 4.3344440, 3.8237620, & + & 3.0427910, 2.4756550, 2.0494570, 1.7214130, & + & 1.4641050, 1.0222030, 0.7516860, 0.4544310, & + & 0.3045490, 0.1458010, 0.0862690 / +! REF KH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 19) / 0.44920397032585 / + data refh (2, 19) / -0.44920397032585 / + data gffq (2, 19) / 0.12113338232182 / + data gffh (2, 19) / -0.12113338232182 / + data dftq (2, 19) / 0.43084800000000 / + data dfth (2, 19) / -0.43085400000000 / + data pbcq (2, 19) / 0.44920397032585 / + data pbch (2, 19) / -0.44920397032585 / + data hcount (2, 19) / 1.00000000000000 / + data ascale (2, 19) / 1.00000000000000 / + data refcovcn(2, 19) / 0.77312853926110 / + data refcn (2, 19) / 0.91180474071639 / + data refsys (2, 19) / 1 / + data alphaiw(:,2, 19) / & + & 53.4389170, 47.8463210, 37.7399140, 23.4699070, & + & 16.3225240, 12.3576000, 9.8698810, 8.1579680, & + & 6.9001080, 5.9321790, 5.1625350, 4.5358880, & + & 3.5804740, 2.8930340, 2.3815560, 1.9913210, & + & 1.6874660, 1.1703840, 0.8568800, 0.5151140, & + & 0.3439260, 0.1635940, 0.0963540 / + data refn(19) / 2 / +! REF Ca - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 20) / -0.00000000000000 / + data refh (1, 20) / 0.00000000000000 / + data gffq (1, 20) / 0.00000000000000 / + data gffh (1, 20) / 0.00000000000000 / + data dftq (1, 20) / -0.00000000000000 / + data dfth (1, 20) / 0.00000000000000 / + data pbcq (1, 20) / -0.00000000000000 / + data pbch (1, 20) / 0.00000000000000 / + data hcount (1, 20) / 0.00000000000000 / + data ascale (1, 20) / 1.00000000000000 / + data refcovcn(1, 20) / 0.00000000000000 / + data refcn (1, 20) / 0.00000000000000 / + data refsys (1, 20) / 1 / + data alphaiw(:,1, 20) / & + & 167.3331200, 138.7350820, 92.3660100, 41.0298690, & + & 22.5025050, 14.5451620, 10.4632190, 8.0723760, & + & 6.5267080, 5.4500180, 4.6561940, 4.0450480, & + & 3.1618950, 2.5524970, 2.1073550, 1.7698140, & + & 1.5069710, 1.0569390, 0.7807210, 0.4750180, & + & 0.3195680, 0.1538130, 0.0914010 / +! REF CaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 20) / 0.42382311940694 / + data refh (2, 20) / -0.42382311940694 / + data gffq (2, 20) / 0.13354655405404 / + data gffh (2, 20) / -0.13354655405404 / + data dftq (2, 20) / 0.31763200000000 / + data dfth (2, 20) / -0.31762900000000 / + data pbcq (2, 20) / 0.42382311940694 / + data pbch (2, 20) / -0.42382311940694 / + data hcount (2, 20) / 1.00000000000000 / + data ascale (2, 20) / 1.00000000000000 / + data refcovcn(2, 20) / 0.80088400421066 / + data refcn (2, 20) / 0.92676969472116 / + data refsys (2, 20) / 1 / + data alphaiw(:,2, 20) / & + & 158.1508830, 111.6461600, 67.9213530, 33.9702430, & + & 21.3038760, 15.0163380, 11.3779670, 9.0482850, & + & 7.4431400, 6.2742820, 5.3861210, 4.6885960, & + & 3.6641970, 2.9506000, 2.4285760, 2.0334750, & + & 1.7267590, 1.2044810, 0.8862100, 0.5363960, & + & 0.3596090, 0.1720510, 0.1017830 / +! REF CaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 20) / 0.53704914572145 / + data refh (3, 20) / -0.26852457286073 / + data gffq (3, 20) / 0.21015575980979 / + data gffh (3, 20) / -0.10507787990489 / + data dftq (3, 20) / 0.67361800000000 / + data dfth (3, 20) / -0.33680900000000 / + data pbcq (3, 20) / 0.53704914572145 / + data pbch (3, 20) / -0.26852457286073 / + data hcount (3, 20) / 2.00000000000000 / + data ascale (3, 20) / 1.00000000000000 / + data refcovcn(3, 20) / 1.57633534940378 / + data refcn (3, 20) / 1.78565138243945 / + data refsys (3, 20) / 1 / + data alphaiw(:,3, 20) / & + & 47.8971840, 45.8022250, 40.7933190, 29.6764790, & + & 21.5460190, 16.2269040, 12.6953380, 10.2550730, & + & 8.4973390, 7.1832110, 6.1691650, 5.3658830, & + & 4.1801140, 3.3536760, 2.7508620, 2.2964010, & + & 1.9450020, 1.3500690, 0.9899710, 0.5965960, & + & 0.3988370, 0.1899030, 0.1119470 / + data refn(20) / 3 / +! REF Sc - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 21) / -0.00000000016425 / + data refh (1, 21) / 0.00000000000000 / + data gffq (1, 21) / 0.00000000000000 / + data gffh (1, 21) / 0.00000000000000 / + data dftq (1, 21) / -0.00000000016425 / + data dfth (1, 21) / 0.00000000000000 / + data pbcq (1, 21) / -0.00000000016425 / + data pbch (1, 21) / 0.00000000000000 / + data hcount (1, 21) / 0.00000000000000 / + data ascale (1, 21) / 1.00000000000000 / + data refcovcn(1, 21) / 0.00000000000000 / + data refcn (1, 21) / 0.00000000000000 / + data refsys (1, 21) / 1 / + data alphaiw(:,1, 21) / & + & 125.6799050, 108.3144390, 77.2929700, 37.1320260, & + & 20.7670580, 13.4119080, 9.5811350, 7.3353090, & + & 5.8931080, 4.8989950, 4.1745440, 3.6229180, & + & 2.8357880, 2.2984530, 1.9074130, 1.6106400, & + & 1.3787470, 0.9784770, 0.7296280, 0.4499330, & + & 0.3052790, 0.1484840, 0.0886520 / +! REF ScH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 21) / 0.19081367607365 / + data refh (2, 21) / -0.09540683803683 / + data gffq (2, 21) / 0.16424719339177 / + data gffh (2, 21) / -0.08212359669588 / + data dftq (2, 21) / 0.52024200000000 / + data dfth (2, 21) / -0.26011800000000 / + data pbcq (2, 21) / 0.19081367607365 / + data pbch (2, 21) / -0.09540683803683 / + data hcount (2, 21) / 2.00000000000000 / + data ascale (2, 21) / 1.00000000000000 / + data refcovcn(2, 21) / 1.60634108029179 / + data refcn (2, 21) / 1.67229481348806 / + data refsys (2, 21) / 1 / + data alphaiw(:,2, 21) / & + & 43.3830910, 45.0959100, 39.5276970, 28.9987430, & + & 21.3879050, 16.2717510, 12.7943430, 10.3540150, & + & 8.5813500, 7.2517530, 6.2258690, 5.4147740, & + & 4.2221260, 3.3947970, 2.7929060, 2.3393880, & + & 1.9883760, 1.3919190, 1.0282690, 0.6267560, & + & 0.4221330, 0.2026710, 0.1197200 / +! REF ScH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 21) / 0.57391132615916 / + data refh (3, 21) / -0.19130377538639 / + data gffq (3, 21) / 0.30394667835492 / + data gffh (3, 21) / -0.10131555945164 / + data dftq (3, 21) / 0.76227500000000 / + data dfth (3, 21) / -0.25408833333333 / + data pbcq (3, 21) / 0.57391132615916 / + data pbch (3, 21) / -0.19130377538639 / + data hcount (3, 21) / 3.00000000000000 / + data ascale (3, 21) / 1.00000000000000 / + data refcovcn(3, 21) / 2.50080824322592 / + data refcn (3, 21) / 2.67392930638083 / + data refsys (3, 21) / 1 / + data alphaiw(:,3, 21) / & + & 45.7861990, 44.3266490, 40.7084650, 31.7823730, & + & 24.2343690, 18.7383620, 14.8308240, 12.0175160, & + & 9.9446720, 8.3787230, 7.1672090, 6.2095210, & + & 4.8060710, 3.8394390, 3.1416970, 2.6197890, & + & 2.2184260, 1.5421450, 1.1337000, 0.6865730, & + & 0.4605190, 0.2197990, 0.1294090 / + data refn(21) / 3 / +! REF Ti - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 22) / -0.00000000032848 / + data refh (1, 22) / 0.00000000000000 / + data gffq (1, 22) / 0.00000000000000 / + data gffh (1, 22) / 0.00000000000000 / + data dftq (1, 22) / -0.00000000032848 / + data dfth (1, 22) / 0.00000000000000 / + data pbcq (1, 22) / -0.00000000032848 / + data pbch (1, 22) / 0.00000000000000 / + data hcount (1, 22) / 0.00000000000000 / + data ascale (1, 22) / 1.00000000000000 / + data refcovcn(1, 22) / 0.00000000000000 / + data refcn (1, 22) / 0.00000000000000 / + data refsys (1, 22) / 1 / + data alphaiw(:,1, 22) / & + & 114.7243640, 99.7786920, 73.3046090, 37.5872700, & + & 22.0065650, 14.6330060, 10.6399730, 8.2278720, & + & 6.6441090, 5.5356020, 4.7202080, 4.0964710, & + & 3.2058500, 2.6004600, 2.1623770, 1.8313070, & + & 1.5731530, 1.1271400, 0.8480460, 0.5303920, & + & 0.3633330, 0.1787040, 0.1068890 / +! REF TiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 22) / 0.38775697397568 / + data refh (2, 22) / -0.19387848698785 / + data gffq (2, 22) / 0.15240863048582 / + data gffh (2, 22) / -0.07620431524291 / + data dftq (2, 22) / 0.45792800000000 / + data dfth (2, 22) / -0.22896250000000 / + data pbcq (2, 22) / 0.38775697397568 / + data pbch (2, 22) / -0.19387848698785 / + data hcount (2, 22) / 2.00000000000000 / + data ascale (2, 22) / 1.00000000000000 / + data refcovcn(2, 22) / 1.62296772732717 / + data refcn (2, 22) / 1.63061819777480 / + data refsys (2, 22) / 1 / + data alphaiw(:,2, 22) / & + & 46.0919720, 42.4892580, 37.6213730, 28.0117340, & + & 20.8457830, 15.9626110, 12.6095600, 10.2373540, & + & 8.5034920, 7.1973670, 6.1869270, 5.3870300, & + & 4.2107080, 3.3956060, 2.8031890, 2.3567820, & + & 2.0108410, 1.4205320, 1.0576160, 0.6522060, & + & 0.4427770, 0.2149140, 0.1275310 / +! REF TiH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 22) / 0.97207442754444 / + data refh (3, 22) / -0.24301860688613 / + data gffq (3, 22) / 0.39621801026751 / + data gffh (3, 22) / -0.09905450256688 / + data dftq (3, 22) / 0.65603200000000 / + data dfth (3, 22) / -0.16400650000000 / + data pbcq (3, 22) / 0.97207442754444 / + data pbch (3, 22) / -0.24301860688613 / + data hcount (3, 22) / 4.00000000000000 / + data ascale (3, 22) / 1.00000000000000 / + data refcovcn(3, 22) / 3.43013285969257 / + data refcn (3, 22) / 3.56703341479940 / + data refsys (3, 22) / 1 / + data alphaiw(:,3, 22) / & + & 48.7114030, 47.2968810, 43.6774280, 34.4392690, & + & 26.5310300, 20.7154850, 16.5179260, 13.4481710, & + & 11.1565010, 9.4084180, 8.0473770, 6.9676210, & + & 5.3829550, 4.2933920, 3.5097360, 2.9257120, & + & 2.4779210, 1.7256070, 1.2717960, 0.7740440, & + & 0.5212220, 0.2500910, 0.1474550 / + data refn(22) / 3 / +! REF V - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 23) / -0.00000000016528 / + data refh (1, 23) / 0.00000000000000 / + data gffq (1, 23) / 0.00000000000000 / + data gffh (1, 23) / 0.00000000000000 / + data dftq (1, 23) / -0.00000000016528 / + data dfth (1, 23) / 0.00000000000000 / + data pbcq (1, 23) / -0.00000000016528 / + data pbch (1, 23) / 0.00000000000000 / + data hcount (1, 23) / 0.00000000000000 / + data ascale (1, 23) / 1.00000000000000 / + data refcovcn(1, 23) / 0.00000000000000 / + data refcn (1, 23) / 0.00000000000000 / + data refsys (1, 23) / 1 / + data alphaiw(:,1, 23) / & + & 100.9910610, 88.6597800, 66.6115730, 35.5163660, & + & 21.2160720, 14.2442310, 10.4067670, 8.0678270, & + & 6.5248700, 5.4425580, 4.6458490, 4.0364450, & + & 3.1669610, 2.5767360, 2.1500770, 1.8277610, & + & 1.5763140, 1.1406790, 0.8660900, 0.5494430, & + & 0.3799770, 0.1891620, 0.1136620 / +! REF VH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 23) / 0.30616799263115 / + data refh (2, 23) / -0.15308399631594 / + data gffq (2, 23) / 0.19195727162461 / + data gffh (2, 23) / -0.09597863581231 / + data dftq (2, 23) / 0.44073500000000 / + data dfth (2, 23) / -0.22036500000000 / + data pbcq (2, 23) / 0.30616799263115 / + data pbch (2, 23) / -0.15308399631594 / + data hcount (2, 23) / 2.00000000000000 / + data ascale (2, 23) / 1.00000000000000 / + data refcovcn(2, 23) / 1.72116325742038 / + data refcn (2, 23) / 1.74817105231865 / + data refsys (2, 23) / 1 / + data alphaiw(:,2, 23) / & + & 44.7007430, 42.0873530, 37.1472140, 27.4044260, & + & 20.3770970, 15.6299000, 12.3710770, 10.0613500, & + & 8.3699050, 7.0937900, 6.1054940, 5.3225590, & + & 4.1705140, 3.3719800, 2.7915250, 2.3540000, & + & 2.0147100, 1.4344300, 1.0757290, 0.6710700, & + & 0.4591900, 0.2251960, 0.1341810 / +! REF VH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 23) / 0.39411626004032 / + data refh (3, 23) / -0.13137208670294 / + data gffq (3, 23) / 0.31545326538048 / + data gffh (3, 23) / -0.10515108846016 / + data dftq (3, 23) / 0.54271700000000 / + data dfth (3, 23) / -0.18090200000000 / + data pbcq (3, 23) / 0.39411626004032 / + data pbch (3, 23) / -0.13137208670294 / + data hcount (3, 23) / 3.00000000000000 / + data ascale (3, 23) / 1.00000000000000 / + data refcovcn(3, 23) / 2.61801552434433 / + data refcn (3, 23) / 2.69529753740716 / + data refsys (3, 23) / 1 / + data alphaiw(:,3, 23) / & + & 43.8589710, 41.9185700, 37.9612250, 29.4769420, & + & 22.6653000, 17.7162500, 14.1578990, 11.5615470, & + & 9.6256600, 8.1492470, 6.9989060, 6.0850100, & + & 4.7397660, 3.8101490, 3.1377770, 2.6337640, & + & 2.2450370, 1.5855880, 1.1821140, 0.7316980, & + & 0.4982510, 0.2427270, 0.1441100 / + data refn(23) / 3 / +! REF Cr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 24) / -0.00000000000207 / + data refh (1, 24) / 0.00000000000000 / + data gffq (1, 24) / 0.00000000000000 / + data gffh (1, 24) / 0.00000000000000 / + data dftq (1, 24) / -0.00000000000207 / + data dfth (1, 24) / 0.00000000000000 / + data pbcq (1, 24) / -0.00000000000207 / + data pbch (1, 24) / 0.00000000000000 / + data hcount (1, 24) / 0.00000000000000 / + data ascale (1, 24) / 1.00000000000000 / + data refcovcn(1, 24) / 0.00000000000000 / + data refcn (1, 24) / 0.00000000000000 / + data refsys (1, 24) / 1 / + data alphaiw(:,1, 24) / & + & 81.4204420, 70.3861320, 51.0334860, 26.6035920, & + & 16.4401450, 11.5586160, 8.7956620, 7.0404390, & + & 5.8344750, 4.9584520, 4.2948990, 3.7754900, & + & 3.0150310, 2.4847490, 2.0937350, 1.7938190, & + & 1.5570520, 1.1409650, 0.8747790, 0.5634010, & + & 0.3939510, 0.1991850, 0.1204340 / +! REF CrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 24) / 0.53605375773272 / + data refh (2, 24) / -0.26802687864245 / + data gffq (2, 24) / 0.15144755877083 / + data gffh (2, 24) / -0.07572377938541 / + data dftq (2, 24) / 0.34570100000000 / + data dfth (2, 24) / -0.17284850000000 / + data pbcq (2, 24) / 0.53605375773272 / + data pbch (2, 24) / -0.26802687864245 / + data hcount (2, 24) / 2.00000000000000 / + data ascale (2, 24) / 1.00000000000000 / + data refcovcn(2, 24) / 1.65061427742932 / + data refcn (2, 24) / 1.62693700886264 / + data refsys (2, 24) / 1 / + data alphaiw(:,2, 24) / & + & 45.3318020, 42.4171170, 37.0714340, 26.9188730, & + & 19.8754030, 15.2233940, 12.0588400, 9.8211890, & + & 8.1820250, 6.9441660, 5.9847000, 5.2241990, & + & 4.1047330, 3.3284220, 2.7636460, 2.3373710, & + & 2.0062470, 1.4381260, 1.0851790, 0.6841550, & + & 0.4719940, 0.2343080, 0.1403490 / +! REF CrH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 24) / 0.32327905860354 / + data refh (3, 24) / -0.02693992155030 / + data gffq (3, 24) / 0.69746868687599 / + data gffh (3, 24) / -0.05812239057300 / + data dftq (3, 24) / 0.08030700000000 / + data dfth (3, 24) / -0.00671033333333 / + data pbcq (3, 24) / 0.32327905860354 / + data pbch (3, 24) / -0.02693992155030 / + data hcount (3, 24) / 12.00000000000000 / + data ascale (3, 24) / 1.00000000000000 / + data refcovcn(3, 24) / 9.59459173238909 / + data refcn (3, 24) / 9.37919277074494 / + data refsys (3, 24) / 1 / + data alphaiw(:,3, 24) / & + & 56.4761320, 55.4404440, 52.7176090, 45.1454930, & + & 37.6466880, 31.2740070, 26.0862050, 21.9197000, & + & 18.5802620, 15.8937900, 13.7180050, 11.9412500, & + & 9.2607000, 7.3778240, 6.0116860, 4.9917560, & + & 4.2112130, 2.9083100, 2.1307140, 1.2874000, & + & 0.8631570, 0.4110260, 0.2406390 / +! REF CrO6C6 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 24) / 0.17433883898316 / + data refh (4, 24) / -0.12896186599997 / + data gffq (4, 24) / 1.12630717883735 / + data gffh (4, 24) / -0.23630535115561 / + data dftq (4, 24) / 0.00077600000000 / + data dfth (4, 24) / -0.10629100000000 / + data pbcq (4, 24) / 0.17433883898316 / + data pbch (4, 24) / -0.12896186599997 / + data hcount (4, 24) / 6.00000000000000 / + data ascale (4, 24) / 1.00000000000000 / + data refcovcn(4, 24) / 5.18745373580796 / + data refcn (4, 24) / 6.17089811484066 / + data refsys (4, 24) / 8 / + data alphaiw(:,4, 24) / & + & 119.6067900, 117.3611800, 111.4540000, 95.2456700, & + & 79.7390500, 66.9517800, 56.7007000, 48.4921200, & + & 41.8757900, 36.4928900, 32.0685600, 28.3948300, & + & 22.7080700, 18.5713200, 15.4707700, 13.0875400, & + & 11.2163200, 7.9816700, 5.9708100, 3.7056100, & + & 2.5262500, 1.2328500, 0.7325600 / + data refn(24) / 4 / +! REF Mn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 25) / 0.00000000016528 / + data refh (1, 25) / 0.00000000000000 / + data gffq (1, 25) / 0.00000000000000 / + data gffh (1, 25) / 0.00000000000000 / + data dftq (1, 25) / 0.00000000016528 / + data dfth (1, 25) / 0.00000000000000 / + data pbcq (1, 25) / 0.00000000016528 / + data pbch (1, 25) / 0.00000000000000 / + data hcount (1, 25) / 0.00000000000000 / + data ascale (1, 25) / 1.00000000000000 / + data refcovcn(1, 25) / 0.00000000000000 / + data refcn (1, 25) / 0.00000000000000 / + data refsys (1, 25) / 1 / + data alphaiw(:,1, 25) / & + & 82.1201120, 73.0648270, 56.5578050, 31.8457630, & + & 19.5848590, 13.3420540, 9.8197330, 7.6416120, & + & 6.1931620, 5.1733980, 4.4221950, 3.8482630, & + & 3.0320160, 2.4803430, 2.0824750, 1.7818650, & + & 1.5468520, 1.1371080, 0.8757490, 0.5688430, & + & 0.4003450, 0.2041230, 0.1236650 / +! REF MnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 25) / 0.72909351631063 / + data refh (2, 25) / -0.36454675816782 / + data gffq (2, 25) / 0.11465852455873 / + data gffh (2, 25) / -0.05732926227936 / + data dftq (2, 25) / 0.46128400000000 / + data dfth (2, 25) / -0.23064400000000 / + data pbcq (2, 25) / 0.72909351631063 / + data pbch (2, 25) / -0.36454675816782 / + data hcount (2, 25) / 2.00000000000000 / + data ascale (2, 25) / 1.00000000000000 / + data refcovcn(2, 25) / 1.45731357617270 / + data refcn (2, 25) / 1.44182570877863 / + data refsys (2, 25) / 1 / + data alphaiw(:,2, 25) / & + & 37.5942320, 36.5102540, 33.7065530, 26.3778710, & + & 20.0194940, 15.4093840, 12.1689910, 9.8609100, & + & 8.1746400, 6.9089940, 5.9348110, 5.1678620, & + & 4.0486360, 3.2798880, 2.7243850, 2.3069400, & + & 1.9834830, 1.4290960, 1.0840060, 0.6895570, & + & 0.4788650, 0.2397600, 0.1439400 / +! REF MnH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 25) / -1.38549690907285 / + data refh (3, 25) / 0.12595426446117 / + data gffq (3, 25) / 0.68695114341501 / + data gffh (3, 25) / -0.06245010394682 / + data dftq (3, 25) / 0.06015500000000 / + data dfth (3, 25) / -0.00551827272727 / + data pbcq (3, 25) / -1.38549690907285 / + data pbch (3, 25) / 0.12595426446117 / + data hcount (3, 25) / 11.00000000000000 / + data ascale (3, 25) / 1.00000000000000 / + data refcovcn(3, 25) / 8.78055090230604 / + data refcn (3, 25) / 8.77831093512477 / + data refsys (3, 25) / 1 / + data alphaiw(:,3, 25) / & + & 48.8093290, 48.0980790, 46.1748290, 40.4031130, & + & 34.1760690, 28.6218290, 23.9924040, 20.2296980, & + & 17.1934700, 14.7402990, 12.7472650, 11.1157910, & + & 8.6475930, 6.9086080, 5.6437710, 4.6974660, & + & 3.9718750, 2.7571320, 2.0290510, 1.2349290, & + & 0.8324270, 0.3994510, 0.2345940 / + data refn(25) / 3 / +! REF Fe - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 26) / 0.00000000032849 / + data refh (1, 26) / 0.00000000000000 / + data gffq (1, 26) / 0.00000000000000 / + data gffh (1, 26) / 0.00000000000000 / + data dftq (1, 26) / 0.00000000032849 / + data dfth (1, 26) / 0.00000000000000 / + data pbcq (1, 26) / 0.00000000032849 / + data pbch (1, 26) / 0.00000000000000 / + data hcount (1, 26) / 0.00000000000000 / + data ascale (1, 26) / 1.00000000000000 / + data refcovcn(1, 26) / 0.00000000000000 / + data refcn (1, 26) / 0.00000000000000 / + data refsys (1, 26) / 1 / + data alphaiw(:,1, 26) / & + & 65.1578920, 57.4961000, 43.3419800, 23.8760970, & + & 15.1156130, 10.7673250, 8.2713540, 6.6686050, & + & 5.5550430, 4.7375840, 4.1131870, 3.6217190, & + & 2.8999580, 2.3973090, 2.0280480, 1.7456620, & + & 1.5229730, 1.1305990, 0.8773050, 0.5763700, & + & 0.4092270, 0.2118590, 0.1294110 / +! REF FeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 26) / 0.89971257477785 / + data refh (2, 26) / -0.44985628738899 / + data gffq (2, 26) / 0.11568372935870 / + data gffh (2, 26) / -0.05784186467935 / + data dftq (2, 26) / 0.42463700000000 / + data dfth (2, 26) / -0.21232300000000 / + data pbcq (2, 26) / 0.89971257477785 / + data pbch (2, 26) / -0.44985628738899 / + data hcount (2, 26) / 2.00000000000000 / + data ascale (2, 26) / 1.00000000000000 / + data refcovcn(2, 26) / 1.52863138177313 / + data refcn (2, 26) / 1.44839851963522 / + data refsys (2, 26) / 1 / + data alphaiw(:,2, 26) / & + & 34.5401790, 33.5667420, 31.1228640, 24.7676090, & + & 19.0811590, 14.8373870, 11.7962700, 9.6020150, & + & 7.9844480, 6.7625510, 5.8177240, 5.0715270, & + & 3.9797330, 3.2288080, 2.6862250, 2.2786720, & + & 1.9629540, 1.4214720, 1.0834860, 0.6950870, & + & 0.4860810, 0.2464070, 0.1489560 / +! REF FeH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 26) / -0.19731323296572 / + data refh (3, 26) / 0.01973132329657 / + data gffq (3, 26) / 0.68374414180538 / + data gffh (3, 26) / -0.06837441418054 / + data dftq (3, 26) / 0.02104900000000 / + data dfth (3, 26) / -0.00211300000000 / + data pbcq (3, 26) / -0.19731323296572 / + data pbch (3, 26) / 0.01973132329657 / + data hcount (3, 26) / 10.00000000000000 / + data ascale (3, 26) / 1.00000000000000 / + data refcovcn(3, 26) / 8.47433918929179 / + data refcn (3, 26) / 8.17568368002646 / + data refsys (3, 26) / 1 / + data alphaiw(:,3, 26) / & + & 45.9056800, 45.2093150, 43.3396340, 37.7811330, & + & 31.8440890, 26.6022340, 22.2699010, 18.7694260, & + & 15.9553430, 13.6865850, 11.8454300, 10.3389430, & + & 8.0596090, 6.4524730, 5.2822830, 4.4057560, & + & 3.7328380, 2.6038570, 1.9248540, 1.1805840, & + & 0.8007680, 0.3884140, 0.2295320 / + data refn(26) / 3 / +! REF Co - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 27) / 0.00000000016422 / + data refh (1, 27) / 0.00000000000000 / + data gffq (1, 27) / 0.00000000000000 / + data gffh (1, 27) / 0.00000000000000 / + data dftq (1, 27) / 0.00000000016422 / + data dfth (1, 27) / 0.00000000000000 / + data pbcq (1, 27) / 0.00000000016422 / + data pbch (1, 27) / 0.00000000000000 / + data hcount (1, 27) / 0.00000000000000 / + data ascale (1, 27) / 1.00000000000000 / + data refcovcn(1, 27) / 0.00000000000000 / + data refcn (1, 27) / 0.00000000000000 / + data refsys (1, 27) / 1 / + data alphaiw(:,1, 27) / & + & 60.7910330, 56.2385650, 46.3237860, 28.3000530, & + & 18.0784830, 12.5506200, 9.3329520, 7.3060380, & + & 5.9416390, 4.9729450, 4.2552790, 3.7050500, & + & 2.9212400, 2.3925770, 2.0131210, 1.7278630, & + & 1.5057010, 1.1191290, 0.8715490, 0.5771900, & + & 0.4126650, 0.2164470, 0.1333190 / +! REF CoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 27) / 0.33885248594219 / + data refh (2, 27) / -0.16942624296990 / + data gffq (2, 27) / 0.12582490405968 / + data gffh (2, 27) / -0.06291245202984 / + data dftq (2, 27) / 0.35760200000000 / + data dfth (2, 27) / -0.17879750000000 / + data pbcq (2, 27) / 0.33885248594219 / + data pbch (2, 27) / -0.16942624296990 / + data hcount (2, 27) / 2.00000000000000 / + data ascale (2, 27) / 1.00000000000000 / + data refcovcn(2, 27) / 1.60256917349345 / + data refcn (2, 27) / 1.50846004192115 / + data refsys (2, 27) / 1 / + data alphaiw(:,2, 27) / & + & 33.6766540, 32.2795850, 29.8110510, 23.6860370, & + & 18.3057380, 14.2980140, 11.4150610, 9.3244580, & + & 7.7757940, 6.6008390, 5.6888800, 4.9663640, & + & 3.9055760, 3.1737960, 2.6443420, 2.2465040, & + & 1.9383190, 1.4096790, 1.0792130, 0.6978430, & + & 0.4912380, 0.2521090, 0.1535920 / +! REF CoH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 27) / 0.06673678386798 / + data refh (3, 27) / -0.02224559462243 / + data gffq (3, 27) / 0.33462157890429 / + data gffh (3, 27) / -0.11154052630143 / + data dftq (3, 27) / 0.23613400000000 / + data dfth (3, 27) / -0.07871533333333 / + data pbcq (3, 27) / 0.06673678386798 / + data pbch (3, 27) / -0.02224559462243 / + data hcount (3, 27) / 3.00000000000000 / + data ascale (3, 27) / 1.00000000000000 / + data refcovcn(3, 27) / 2.73469030219021 / + data refcn (3, 27) / 2.72685893947489 / + data refsys (3, 27) / 1 / + data alphaiw(:,3, 27) / & + & 33.0681610, 31.8814040, 29.3779300, 23.6057900, & + & 18.6463550, 14.9145580, 12.1627890, 10.1071300, & + & 8.5395170, 7.3190970, 6.3509310, 5.5699740, & + & 4.4005400, 3.5786790, 2.9775460, 2.5232770, & + & 2.1705940, 1.5662690, 1.1907560, 0.7619390, & + & 0.5325880, 0.2706440, 0.1640920 / +! REF CoH9 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 27) / -0.99920959642375 / + data refh (4, 27) / 0.11102328849153 / + data gffq (4, 27) / 0.58893715801575 / + data gffh (4, 27) / -0.06543746200175 / + data dftq (4, 27) / -0.01502600000000 / + data dfth (4, 27) / 0.00166588888889 / + data pbcq (4, 27) / -0.99920959642375 / + data pbch (4, 27) / 0.11102328849153 / + data hcount (4, 27) / 9.00000000000000 / + data ascale (4, 27) / 1.00000000000000 / + data refcovcn(4, 27) / 7.26922101990987 / + data refcn (4, 27) / 6.98680472139121 / + data refsys (4, 27) / 1 / + data alphaiw(:,4, 27) / & + & 44.7198600, 43.9726200, 41.9679160, 36.1202890, & + & 30.0864670, 24.9191710, 20.7437800, 17.4226860, & + & 14.7811930, 12.6668970, 10.9594050, 9.5668070, & + & 7.4655900, 5.9866860, 4.9103160, 4.1038230, & + & 3.4842290, 2.4429010, 1.8145610, 1.1222760, & + & 0.7664210, 0.3762730, 0.2239990 / + data refn(27) / 4 / +! REF Ni - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 28) / -0.00000000000000 / + data refh (1, 28) / 0.00000000000000 / + data gffq (1, 28) / 0.00000000000000 / + data gffh (1, 28) / 0.00000000000000 / + data dftq (1, 28) / -0.00000000000000 / + data dfth (1, 28) / 0.00000000000000 / + data pbcq (1, 28) / -0.00000000000000 / + data pbch (1, 28) / 0.00000000000000 / + data hcount (1, 28) / 0.00000000000000 / + data ascale (1, 28) / 1.00000000000000 / + data refcovcn(1, 28) / 0.00000000000000 / + data refcn (1, 28) / 0.00000000000000 / + data refsys (1, 28) / 1 / + data alphaiw(:,1, 28) / & + & 65.1471670, 59.7497700, 48.4286590, 28.5849020, & + & 17.8269450, 12.1955640, 8.9866060, 6.9942690, & + & 5.6675310, 4.7335770, 4.0463770, 3.5223700, & + & 2.7801490, 2.2820840, 1.9256220, 1.6580700, & + & 1.4498280, 1.0871500, 0.8537840, 0.5733100, & + & 0.4140840, 0.2208130, 0.1373770 / +! REF NiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 28) / -0.02893913432097 / + data refh (2, 28) / 0.01446956727814 / + data gffq (2, 28) / 0.14217953348687 / + data gffh (2, 28) / -0.07108976674344 / + data dftq (2, 28) / 0.27996500000000 / + data dfth (2, 28) / -0.13998200000000 / + data pbcq (2, 28) / -0.02893913432097 / + data pbch (2, 28) / 0.01446956727814 / + data hcount (2, 28) / 2.00000000000000 / + data ascale (2, 28) / 1.00000000000000 / + data refcovcn(2, 28) / 1.68396529719812 / + data refcn (2, 28) / 1.58885049491094 / + data refsys (2, 28) / 1 / + data alphaiw(:,2, 28) / & + & 33.2010460, 31.9092910, 29.3670970, 23.1912300, & + & 17.8686070, 13.9453180, 11.1368280, 9.1041990, & + & 7.5992180, 6.4570670, 5.5699260, 4.8664170, & + & 3.8320980, 3.1174810, 2.6000250, 2.2111480, & + & 1.9099840, 1.3937010, 1.0709720, 0.6975870, & + & 0.4941560, 0.2566390, 0.1576070 / +! REF NiH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 28) / -1.41046622828552 / + data refh (3, 28) / 0.17630827853569 / + data gffq (3, 28) / 0.44237409680752 / + data gffh (3, 28) / -0.05529676210094 / + data dftq (3, 28) / -0.01765800000000 / + data dfth (3, 28) / 0.00222650000000 / + data pbcq (3, 28) / -1.41046622828552 / + data pbch (3, 28) / 0.17630827853569 / + data hcount (3, 28) / 8.00000000000000 / + data ascale (3, 28) / 1.00000000000000 / + data refcovcn(3, 28) / 6.14526642401268 / + data refcn (3, 28) / 5.81775562968779 / + data refsys (3, 28) / 1 / + data alphaiw(:,3, 28) / & + & 43.8557940, 42.9928330, 40.7502500, 34.4926310, & + & 28.3244810, 23.2253070, 19.2045670, 16.0592920, & + & 13.5864050, 11.6233040, 10.0473580, 8.7676580, & + & 6.8450210, 5.4965520, 4.5167510, 3.7830110, & + & 3.2192030, 2.2703070, 1.6957880, 1.0589930, & + & 0.7288230, 0.3627090, 0.2177520 / +! REF NiH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 28) / -1.49871995508056 / + data refh (4, 28) / 0.18733999438507 / + data gffq (4, 28) / 0.39045033155474 / + data gffh (4, 28) / -0.04880629144434 / + data dftq (4, 28) / -0.09074300000000 / + data dfth (4, 28) / 0.01131500000000 / + data pbcq (4, 28) / -1.49871995508056 / + data pbch (4, 28) / 0.18733999438507 / + data hcount (4, 28) / 8.00000000000000 / + data ascale (4, 28) / 1.00000000000000 / + data refcovcn(4, 28) / 5.90675422300837 / + data refcn (4, 28) / 5.54517503566431 / + data refsys (4, 28) / 1 / + data alphaiw(:,4, 28) / & + & 46.9971430, 45.7683980, 42.6546550, 34.8257600, & + & 28.0599290, 22.8623880, 18.8881430, 15.8119240, & + & 13.3988200, 11.4815020, 9.9393620, 8.6844580, & + & 6.7937410, 5.4634420, 4.4945350, 3.7676420, & + & 3.2083130, 2.2653470, 1.6933670, 1.0583620, & + & 0.7286770, 0.3627700, 0.2178100 / + data refn(28) / 4 / +! REF Cu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 29) / -0.00000000000000 / + data refh (1, 29) / 0.00000000000000 / + data gffq (1, 29) / 0.00000000000000 / + data gffh (1, 29) / 0.00000000000000 / + data dftq (1, 29) / -0.00000000000000 / + data dfth (1, 29) / 0.00000000000000 / + data pbcq (1, 29) / -0.00000000000000 / + data pbch (1, 29) / 0.00000000000000 / + data hcount (1, 29) / 0.00000000000000 / + data ascale (1, 29) / 1.00000000000000 / + data refcovcn(1, 29) / 0.00000000000000 / + data refcn (1, 29) / 0.00000000000000 / + data refsys (1, 29) / 1 / + data alphaiw(:,1, 29) / & + & 51.7659850, 46.4291690, 36.0204980, 20.5952700, & + & 13.2155350, 9.4590740, 7.2960120, 5.9145750, & + & 4.9593020, 4.2583130, 3.7208220, 3.2950100, & + & 2.6629290, 2.2171860, 1.8871890, 1.6338740, & + & 1.4337810, 1.0804860, 0.8509580, 0.5739100, & + & 0.4162210, 0.2239360, 0.1401690 / +! REF CuH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 29) / 0.17543554476562 / + data refh (2, 29) / -0.17543554476563 / + data gffq (2, 29) / 0.10003763415531 / + data gffh (2, 29) / -0.10003763415531 / + data dftq (2, 29) / 0.10146900000000 / + data dfth (2, 29) / -0.10146900000000 / + data pbcq (2, 29) / 0.17543554476562 / + data pbch (2, 29) / -0.17543554476563 / + data hcount (2, 29) / 1.00000000000000 / + data ascale (2, 29) / 1.00000000000000 / + data refcovcn(2, 29) / 0.89765368910304 / + data refcn (2, 29) / 0.87530314223610 / + data refsys (2, 29) / 1 / + data alphaiw(:,2, 29) / & + & 32.2640590, 30.7643190, 27.3346460, 19.9931860, & + & 14.6605450, 11.1745880, 8.8578670, 7.2504740, & + & 6.0856020, 5.2091410, 4.5290430, 3.9879440, & + & 3.1856560, 2.6238350, 2.2117070, 1.8983580, & + & 1.6531670, 1.2266060, 0.9549290, 0.6340400, & + & 0.4552650, 0.2415160, 0.1500870 / + data refn(29) / 2 / +! REF Zn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 30) / 0.00000000000000 / + data refh (1, 30) / 0.00000000000000 / + data gffq (1, 30) / 0.00000000000000 / + data gffh (1, 30) / 0.00000000000000 / + data dftq (1, 30) / 0.00000000000000 / + data dfth (1, 30) / 0.00000000000000 / + data pbcq (1, 30) / 0.00000000000000 / + data pbch (1, 30) / 0.00000000000000 / + data hcount (1, 30) / 0.00000000000000 / + data ascale (1, 30) / 1.00000000000000 / + data refcovcn(1, 30) / 0.00000000000000 / + data refcn (1, 30) / 0.00000000000000 / + data refsys (1, 30) / 1 / + data alphaiw(:,1, 30) / & + & 44.8764280, 42.4015380, 36.5011020, 24.0580460, & + & 15.9961690, 11.3275720, 8.5125980, 6.7050110, & + & 5.4750510, 4.5962800, 3.9426060, 3.4399690, & + & 2.7216070, 2.2355020, 1.8860970, 1.6235520, & + & 1.4194560, 1.0657210, 0.8398960, 0.5698780, & + & 0.4161790, 0.2271770, 0.1438000 / +! REF ZnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 30) / 0.22218834256977 / + data refh (2, 30) / -0.11109417128489 / + data gffq (2, 30) / 0.21786728320838 / + data gffh (2, 30) / -0.10893364160419 / + data dftq (2, 30) / 0.33446100000000 / + data dfth (2, 30) / -0.16722700000000 / + data pbcq (2, 30) / 0.22218834256977 / + data pbch (2, 30) / -0.11109417128489 / + data hcount (2, 30) / 2.00000000000000 / + data ascale (2, 30) / 1.00000000000000 / + data refcovcn(2, 30) / 1.75183559258217 / + data refcn (2, 30) / 1.79928139122702 / + data refsys (2, 30) / 1 / + data alphaiw(:,2, 30) / & + & 29.2304490, 28.6434220, 27.0389880, 22.2870810, & + & 17.5546960, 13.8059590, 11.0322270, 8.9976380, & + & 7.4858160, 6.3399040, 5.4528720, 4.7523760, & + & 3.7286630, 3.0264940, 2.5210460, 2.1430610, & + & 1.8515770, 1.3547510, 1.0459910, 0.6893360, & + & 0.4939420, 0.2624940, 0.1638640 / + data refn(30) / 2 / +! REF Ga - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 31) / -0.00000000000001 / + data refh (1, 31) / 0.00000000000000 / + data gffq (1, 31) / 0.00000000000000 / + data gffh (1, 31) / 0.00000000000000 / + data dftq (1, 31) / -0.00000000000001 / + data dfth (1, 31) / 0.00000000000000 / + data pbcq (1, 31) / -0.00000000000001 / + data pbch (1, 31) / 0.00000000000000 / + data hcount (1, 31) / 0.00000000000000 / + data ascale (1, 31) / 1.00000000000000 / + data refcovcn(1, 31) / 0.00000000000000 / + data refcn (1, 31) / 0.00000000000000 / + data refsys (1, 31) / 1 / + data alphaiw(:,1, 31) / & + & 56.2798430, 51.9167870, 43.2310870, 28.1416200, & + & 18.8462820, 13.2994650, 9.8600450, 7.6193980, & + & 6.0894620, 5.0007640, 4.1981820, 3.5884760, & + & 2.7347440, 2.1738840, 1.7818110, 1.4944090, & + & 1.2758120, 0.9086190, 0.6839730, 0.4300690, & + & 0.2959040, 0.1458990, 0.0867970 / +! REF GaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 31) / 0.30692521379218 / + data refh (2, 31) / -0.30692521379218 / + data gffq (2, 31) / 0.10198748567175 / + data gffh (2, 31) / -0.10198748567175 / + data dftq (2, 31) / 0.04558400000000 / + data dfth (2, 31) / -0.04558400000000 / + data pbcq (2, 31) / 0.30692521379218 / + data pbch (2, 31) / -0.30692521379218 / + data hcount (2, 31) / 1.00000000000000 / + data ascale (2, 31) / 1.00000000000000 / + data refcovcn(2, 31) / 0.88765003458575 / + data refcn (2, 31) / 0.87944535708464 / + data refsys (2, 31) / 1 / + data alphaiw(:,2, 31) / & + & 53.3046110, 49.9067250, 42.6926500, 29.2253470, & + & 20.4243950, 14.8882280, 11.2916180, 8.8592270, & + & 7.1500550, 5.9073300, 4.9763880, 4.2607350, & + & 3.2471250, 2.5751450, 2.1036730, 1.7579590, & + & 1.4954520, 1.0567390, 0.7907280, 0.4933050, & + & 0.3378040, 0.1654770, 0.0980990 / +! REF GaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 31) / 0.25583223823961 / + data refh (3, 31) / -0.12791611911981 / + data gffq (3, 31) / 0.20680141283446 / + data gffh (3, 31) / -0.10340070641723 / + data dftq (3, 31) / 0.23997400000000 / + data dfth (3, 31) / -0.11998000000000 / + data pbcq (3, 31) / 0.25583223823961 / + data pbch (3, 31) / -0.12791611911981 / + data hcount (3, 31) / 2.00000000000000 / + data ascale (3, 31) / 1.00000000000000 / + data refcovcn(3, 31) / 1.78586303206200 / + data refcn (3, 31) / 1.77933489963497 / + data refsys (3, 31) / 1 / + data alphaiw(:,3, 31) / & + & 40.6953470, 38.6598060, 34.9271010, 27.0292080, & + & 20.5104160, 15.7311360, 12.3171900, 9.8626390, & + & 8.0655210, 6.7210170, 5.6931530, 4.8912630, & + & 3.7391050, 2.9659310, 2.4200560, 2.0186870, & + & 1.7137410, 1.2049770, 0.8979620, 0.5570650, & + & 0.3801550, 0.1853670, 0.1096290 / + data refn(31) / 3 / +! REF Ge - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 32) / 0.00000000000003 / + data refh (1, 32) / 0.00000000000000 / + data gffq (1, 32) / 0.00000000000000 / + data gffh (1, 32) / 0.00000000000000 / + data dftq (1, 32) / 0.00000000000003 / + data dfth (1, 32) / 0.00000000000000 / + data pbcq (1, 32) / 0.00000000000003 / + data pbch (1, 32) / 0.00000000000000 / + data hcount (1, 32) / 0.00000000000000 / + data ascale (1, 32) / 1.00000000000000 / + data refcovcn(1, 32) / 0.00000000000000 / + data refcn (1, 32) / 0.00000000000000 / + data refsys (1, 32) / 1 / + data alphaiw(:,1, 32) / & + & 41.6184280, 39.9833160, 35.9872960, 26.6103970, & + & 19.2286830, 14.1743150, 10.7638470, 8.4179500, & + & 6.7587960, 5.5514820, 4.6493180, 3.9588270, & + & 2.9887560, 2.3535080, 1.9131390, 1.5937360, & + & 1.3534810, 0.9566170, 0.7184900, 0.4529630, & + & 0.3132500, 0.1561230, 0.0935260 / +! REF GeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 32) / 0.15565309485082 / + data refh (2, 32) / -0.15565309485083 / + data gffq (2, 32) / 0.00784410604334 / + data gffh (2, 32) / -0.00784410604334 / + data dftq (2, 32) / 0.11484500000000 / + data dfth (2, 32) / -0.11484500000000 / + data pbcq (2, 32) / 0.15565309485082 / + data pbch (2, 32) / -0.15565309485083 / + data hcount (2, 32) / 1.00000000000000 / + data ascale (2, 32) / 1.00000000000000 / + data refcovcn(2, 32) / 0.89917386448712 / + data refcn (2, 32) / 0.85294146377636 / + data refsys (2, 32) / 1 / + data alphaiw(:,2, 32) / & + & 40.4520440, 39.0264160, 35.5809840, 27.3666530, & + & 20.5342330, 15.5791490, 12.0769830, 9.5821540, & + & 7.7708270, 6.4264770, 5.4066710, 4.6170600, & + & 3.4943900, 2.7511970, 2.2328710, 1.8558220, & + & 1.5719620, 1.1037790, 0.8243160, 0.5154070, & + & 0.3545620, 0.1754620, 0.1047250 / +! REF GeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 32) / 0.19488810415161 / + data refh (3, 32) / -0.09744405207581 / + data gffq (3, 32) / 0.01160760063300 / + data gffh (3, 32) / -0.00580380031650 / + data dftq (3, 32) / 0.06815900000000 / + data dfth (3, 32) / -0.03407600000000 / + data pbcq (3, 32) / 0.19488810415161 / + data pbch (3, 32) / -0.09744405207581 / + data hcount (3, 32) / 2.00000000000000 / + data ascale (3, 32) / 1.00000000000000 / + data refcovcn(3, 32) / 1.85358232059955 / + data refcn (3, 32) / 1.80485546103336 / + data refsys (3, 32) / 1 / + data alphaiw(:,3, 32) / & + & 40.4418220, 39.2545360, 36.2478860, 28.6222220, & + & 21.9792320, 16.9925560, 13.3626540, 10.7138950, & + & 8.7539710, 7.2776830, 6.1448790, 5.2599430, & + & 3.9900180, 3.1421830, 2.5480020, 2.1146930, & + & 1.7881720, 1.2499950, 0.9298180, 0.5780120, & + & 0.3961690, 0.1950880, 0.1161420 / +! REF GeH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 32) / 0.07796166799740 / + data refh (4, 32) / -0.02598722266580 / + data gffq (4, 32) / 0.00800213959829 / + data gffh (4, 32) / -0.00266737986610 / + data dftq (4, 32) / 0.15846000000000 / + data dfth (4, 32) / -0.05282400000000 / + data pbcq (4, 32) / 0.07796166799740 / + data pbch (4, 32) / -0.02598722266580 / + data hcount (4, 32) / 3.00000000000000 / + data ascale (4, 32) / 1.00000000000000 / + data refcovcn(4, 32) / 2.78194898233170 / + data refcn (4, 32) / 2.71067912497141 / + data refsys (4, 32) / 1 / + data alphaiw(:,4, 32) / & + & 37.6716300, 36.8525860, 34.6926590, 28.6826580, & + & 22.8485090, 18.1179570, 14.4936950, 11.7568160, & + & 9.6831810, 8.0946770, 6.8606380, 5.8877070, & + & 4.4784020, 3.5295510, 2.8613170, 2.3726930, & + & 2.0040290, 1.3963730, 1.0356150, 0.6409590, & + & 0.4381220, 0.2150380, 0.1278320 / +! REF GeH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 32) / 0.08330038404527 / + data refh (5, 32) / -0.02082509601132 / + data gffq (5, 32) / -0.00009030812627 / + data gffh (5, 32) / 0.00002257703157 / + data dftq (5, 32) / 0.22355800000000 / + data dfth (5, 32) / -0.05588500000000 / + data pbcq (5, 32) / 0.08330038404527 / + data pbch (5, 32) / -0.02082509601132 / + data hcount (5, 32) / 4.00000000000000 / + data ascale (5, 32) / 1.00000000000000 / + data refcovcn(5, 32) / 3.71473851363558 / + data refcn (5, 32) / 3.62623607395667 / + data refsys (5, 32) / 1 / + data alphaiw(:,5, 32) / & + & 34.9443880, 34.4589550, 33.0932300, 28.6849650, & + & 23.6815050, 19.2193090, 15.6074480, 12.7869910, & + & 10.6029230, 8.9045950, 7.5710690, 6.5114240, & + & 4.9643950, 3.9154690, 3.1737400, 2.6301480, & + & 2.2195640, 1.5427250, 1.1415220, 0.7041370, & + & 0.4803530, 0.2352710, 0.1397600 / + data refn(32) / 5 / +! REF As - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 33) / -0.00000000000000 / + data refh (1, 33) / 0.00000000000000 / + data gffq (1, 33) / 0.00000000000000 / + data gffh (1, 33) / 0.00000000000000 / + data dftq (1, 33) / -0.00000000000000 / + data dfth (1, 33) / 0.00000000000000 / + data pbcq (1, 33) / -0.00000000000000 / + data pbch (1, 33) / 0.00000000000000 / + data hcount (1, 33) / 0.00000000000000 / + data ascale (1, 33) / 1.00000000000000 / + data refcovcn(1, 33) / 0.00000000000000 / + data refcn (1, 33) / 0.00000000000000 / + data refsys (1, 33) / 1 / + data alphaiw(:,1, 33) / & + & 30.9622720, 30.2682480, 28.4117290, 23.1419060, & + & 18.0459760, 14.0238200, 11.0354630, 8.8374630, & + & 7.2065030, 5.9774600, 5.0352070, 4.3004040, & + & 3.2496190, 2.5521200, 2.0662400, 1.7139300, & + & 1.4497910, 1.0172000, 0.7612360, 0.4798100, & + & 0.3329600, 0.1673800, 0.1007870 / +! REF AsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 33) / 0.05341391472278 / + data refh (2, 33) / -0.05341391472275 / + data gffq (2, 33) / 0.00137906177833 / + data gffh (2, 33) / -0.00137906177833 / + data dftq (2, 33) / 0.03562600000000 / + data dfth (2, 33) / -0.03562800000000 / + data pbcq (2, 33) / 0.05341391472278 / + data pbch (2, 33) / -0.05341391472275 / + data hcount (2, 33) / 1.00000000000000 / + data ascale (2, 33) / 1.00000000000000 / + data refcovcn(2, 33) / 0.96708664880050 / + data refcn (2, 33) / 0.94306587992213 / + data refsys (2, 33) / 1 / + data alphaiw(:,2, 33) / & + & 32.9857230, 32.2738720, 30.3903080, 25.0725470, & + & 19.8545550, 15.6403290, 12.4395230, 10.0416420, & + & 8.2363030, 6.8602630, 5.7958010, 4.9597520, & + & 3.7548970, 2.9491190, 2.3851990, 1.9752150, & + & 1.6674560, 1.1635310, 0.8662610, 0.5416150, & + & 0.3738430, 0.1866530, 0.1120540 / +! REF AsH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 33) / 0.08123444850635 / + data refh (3, 33) / -0.04061722425317 / + data gffq (3, 33) / -0.00851926426335 / + data gffh (3, 33) / 0.00425963213168 / + data dftq (3, 33) / 0.05560200000000 / + data dfth (3, 33) / -0.02779700000000 / + data pbcq (3, 33) / 0.08123444850635 / + data pbch (3, 33) / -0.04061722425317 / + data hcount (3, 33) / 2.00000000000000 / + data ascale (3, 33) / 1.00000000000000 / + data refcovcn(3, 33) / 1.93561912674135 / + data refcn (3, 33) / 1.89072710756507 / + data refsys (3, 33) / 1 / + data alphaiw(:,3, 33) / & + & 34.5403260, 33.8506380, 32.0374310, 26.8393630, & + & 21.5730010, 17.1996430, 13.8049410, 11.2190870, & + & 9.2473150, 7.7296440, 6.5466390, 5.6118890, & + & 4.2560500, 3.3436390, 2.7026150, 2.2355180, & + & 1.8844910, 1.3096800, 0.9712870, 0.6035540, & + & 0.4148920, 0.2060850, 0.1234480 / +! REF AsH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 33) / 0.09121569904242 / + data refh (4, 33) / -0.03040523301414 / + data gffq (4, 33) / -0.02635080867265 / + data gffh (4, 33) / 0.00878360289088 / + data dftq (4, 33) / 0.06023400000000 / + data dfth (4, 33) / -0.02007466666667 / + data pbcq (4, 33) / 0.09121569904242 / + data pbch (4, 33) / -0.03040523301414 / + data hcount (4, 33) / 3.00000000000000 / + data ascale (4, 33) / 1.00000000000000 / + data refcovcn(4, 33) / 2.90531543918623 / + data refcn (4, 33) / 2.84226063273097 / + data refsys (4, 33) / 1 / + data alphaiw(:,4, 33) / & + & 35.5626970, 34.9738250, 33.3553240, 28.4265670, & + & 23.1867600, 18.6947170, 15.1290090, 12.3689250, & + & 10.2393320, 8.5855950, 7.2877370, 6.2567940, & + & 4.7529590, 3.7354930, 3.0182630, 2.4945970, & + & 2.1006490, 1.4553950, 1.0760650, 0.6653780, & + & 0.4558740, 0.2254990, 0.1348450 / + data refn(33) / 4 / +! REF Se - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 34) / -0.00000000000003 / + data refh (1, 34) / 0.00000000000000 / + data gffq (1, 34) / 0.00000000000000 / + data gffh (1, 34) / 0.00000000000000 / + data dftq (1, 34) / -0.00000000000003 / + data dfth (1, 34) / 0.00000000000000 / + data pbcq (1, 34) / -0.00000000000003 / + data pbch (1, 34) / 0.00000000000000 / + data hcount (1, 34) / 0.00000000000000 / + data ascale (1, 34) / 1.00000000000000 / + data refcovcn(1, 34) / 0.00000000000000 / + data refcn (1, 34) / 0.00000000000000 / + data refsys (1, 34) / 1 / + data alphaiw(:,1, 34) / & + & 25.7234860, 25.2967560, 24.1266960, 20.5754680, & + & 16.8021780, 13.5652820, 10.9952140, 9.0046390, & + & 7.4667080, 6.2701390, 5.3290860, 4.5800740, & + & 3.4849480, 2.7424650, 2.2186000, 1.8360660, & + & 1.5483750, 1.0775180, 0.8008720, 0.5007840, & + & 0.3466260, 0.1746160, 0.1055700 / +! REF SeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 34) / -0.14680241961220 / + data refh (2, 34) / 0.14680241961218 / + data gffq (2, 34) / -0.02491594709689 / + data gffh (2, 34) / 0.02491594709689 / + data dftq (2, 34) / -0.03943200000000 / + data dfth (2, 34) / 0.03943100000000 / + data pbcq (2, 34) / -0.14680241961220 / + data pbch (2, 34) / 0.14680241961218 / + data hcount (2, 34) / 1.00000000000000 / + data ascale (2, 34) / 1.00000000000000 / + data refcovcn(2, 34) / 0.92100334566471 / + data refcn (2, 34) / 0.94662311744428 / + data refsys (2, 34) / 1 / + data alphaiw(:,2, 34) / & + & 28.5144970, 28.0475240, 26.7740720, 22.9293920, & + & 18.8329680, 15.2899050, 12.4503800, 10.2324530, & + & 8.5069500, 7.1570530, 6.0907950, 5.2391750, & + & 3.9892260, 3.1385090, 2.5367660, 2.0966900, & + & 1.7654690, 1.2233860, 0.9054680, 0.5621910, & + & 0.3871530, 0.1936670, 0.1167080 / +! REF SeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 34) / -0.30550760817005 / + data refh (3, 34) / 0.15275380408502 / + data gffq (3, 34) / -0.06237969267495 / + data gffh (3, 34) / 0.03118984633747 / + data dftq (3, 34) / -0.08485500000000 / + data dfth (3, 34) / 0.04243500000000 / + data pbcq (3, 34) / -0.30550760817005 / + data pbch (3, 34) / 0.15275380408502 / + data hcount (3, 34) / 2.00000000000000 / + data ascale (3, 34) / 1.00000000000000 / + data refcovcn(3, 34) / 1.84306188659300 / + data refcn (3, 34) / 1.89693028894722 / + data refsys (3, 34) / 1 / + data alphaiw(:,3, 34) / & + & 30.9890680, 30.5032140, 29.1715810, 25.1156940, & + & 20.7515920, 16.9397500, 13.8556780, 11.4267060, & + & 9.5242290, 8.0279190, 6.8410310, 5.8898910, & + & 4.4887500, 3.5316780, 2.8531070, 2.3561140, & + & 1.9817540, 1.3689360, 1.0099510, 0.6236450, & + & 0.4277790, 0.2128400, 0.1279540 / + data refn(34) / 3 / +! REF Br - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 35) / -0.00000000000000 / + data refh (1, 35) / 0.00000000000000 / + data gffq (1, 35) / 0.00000000000000 / + data gffh (1, 35) / 0.00000000000000 / + data dftq (1, 35) / -0.00000000000000 / + data dfth (1, 35) / 0.00000000000000 / + data pbcq (1, 35) / -0.00000000000000 / + data pbch (1, 35) / 0.00000000000000 / + data hcount (1, 35) / 0.00000000000000 / + data ascale (1, 35) / 1.00000000000000 / + data refcovcn(1, 35) / 0.00000000000000 / + data refcn (1, 35) / 0.00000000000000 / + data refsys (1, 35) / 1 / + data alphaiw(:,1, 35) / & + & 20.8160780, 20.5760200, 19.8987130, 17.6813900, & + & 15.0736970, 12.6318500, 10.5528970, 8.8524810, & + & 7.4812900, 6.3774160, 5.4848940, 4.7581530, & + & 3.6676360, 2.9082370, 2.3624100, 1.9587510, & + & 1.6526030, 1.1479460, 0.8506710, 0.5297310, & + & 0.3663790, 0.1854320, 0.1127450 / +! REF BrH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 35) / -0.26466203331564 / + data refh (2, 35) / 0.26466203331564 / + data gffq (2, 35) / -0.07877455390040 / + data gffh (2, 35) / 0.07877455390040 / + data dftq (2, 35) / -0.10565600000000 / + data dfth (2, 35) / 0.10565500000000 / + data pbcq (2, 35) / -0.26466203331564 / + data pbch (2, 35) / 0.26466203331564 / + data hcount (2, 35) / 1.00000000000000 / + data ascale (2, 35) / 1.00000000000000 / + data refcovcn(2, 35) / 0.87090202739242 / + data refcn (2, 35) / 0.97604926492724 / + data refsys (2, 35) / 1 / + data alphaiw(:,2, 35) / & + & 23.7818040, 23.5043600, 22.7232600, 20.1781530, & + & 17.1975750, 14.4112140, 12.0390110, 10.0975330, & + & 8.5309690, 7.2693050, 6.2490260, 5.4182350, & + & 4.1716820, 3.3037540, 2.6800190, 2.2188460, & + & 1.8691920, 1.2933190, 0.9547540, 0.5906060, & + & 0.4063970, 0.2041110, 0.1236350 / + data refn(35) / 2 / +! REF Kr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 36) / 0.00000000000000 / + data refh (1, 36) / 0.00000000000000 / + data gffq (1, 36) / 0.00000000000000 / + data gffh (1, 36) / 0.00000000000000 / + data dftq (1, 36) / 0.00000000000000 / + data dfth (1, 36) / 0.00000000000000 / + data pbcq (1, 36) / 0.00000000000000 / + data pbch (1, 36) / 0.00000000000000 / + data hcount (1, 36) / 0.00000000000000 / + data ascale (1, 36) / 1.00000000000000 / + data refcovcn(1, 36) / 0.00000000000000 / + data refcn (1, 36) / 0.00000000000000 / + data refsys (1, 36) / 1 / + data alphaiw(:,1, 36) / & + & 16.8771250, 16.7404080, 16.3473440, 14.9868570, & + & 13.2465280, 11.4802080, 9.8697990, 8.4773240, & + & 7.3035050, 6.3243740, 5.5096050, 4.8302660, & + & 3.7825130, 3.0313660, 2.4797800, 2.0653280, & + & 1.7472760, 1.2164410, 0.9007200, 0.5591630, & + & 0.3861250, 0.1959080, 0.1197080 / + data refn(36) / 1 / +! REF Rb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 37) / 0.00000000000000 / + data refh (1, 37) / 0.00000000000000 / + data gffq (1, 37) / 0.00000000000000 / + data gffh (1, 37) / 0.00000000000000 / + data dftq (1, 37) / 0.00000000000000 / + data dfth (1, 37) / 0.00000000000000 / + data pbcq (1, 37) / 0.00000000000000 / + data pbch (1, 37) / 0.00000000000000 / + data hcount (1, 37) / 0.00000000000000 / + data ascale (1, 37) / 1.00000000000000 / + data refcovcn(1, 37) / 0.00000000000000 / + data refcn (1, 37) / 0.00000000000000 / + data refsys (1, 37) / 1 / + data alphaiw(:,1, 37) / & + & 410.1570650, 214.3629420, 92.2189500, 33.0762760, & + & 19.1702550, 13.6453490, 10.6953320, 8.8115010, & + & 7.4699530, 6.4487380, 5.6381240, 4.9766630, & + & 3.9619960, 3.2244460, 2.6697510, 2.2421050, & + & 1.9059170, 1.3262900, 0.9698860, 0.5775830, & + & 0.3804570, 0.1743570, 0.0992380 / +! REF RbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 37) / 0.38169237797782 / + data refh (2, 37) / -0.38169237797782 / + data gffq (2, 37) / 0.11676523733414 / + data gffh (2, 37) / -0.11676523733414 / + data dftq (2, 37) / 0.43412900000000 / + data dfth (2, 37) / -0.43413500000000 / + data pbcq (2, 37) / 0.38169237797782 / + data pbch (2, 37) / -0.38169237797782 / + data hcount (2, 37) / 1.00000000000000 / + data ascale (2, 37) / 1.00000000000000 / + data refcovcn(2, 37) / 0.77083338817886 / + data refcn (2, 37) / 0.90555970354741 / + data refsys (2, 37) / 1 / + data alphaiw(:,2, 37) / & + & 62.1046880, 55.3737420, 43.5682870, 27.4983580, & + & 19.5497690, 15.0663500, 12.1785660, 10.1413920, & + & 8.6158260, 7.4268580, 6.4740940, 5.6949060, & + & 4.5031460, 3.6435490, 3.0024770, 2.5119750, & + & 2.1288570, 1.4737190, 1.0743370, 0.6377080, & + & 0.4194260, 0.1919380, 0.1091900 / + data refn(37) / 2 / +! REF Sr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 38) / 0.00000000000000 / + data refh (1, 38) / 0.00000000000000 / + data gffq (1, 38) / 0.00000000000000 / + data gffh (1, 38) / 0.00000000000000 / + data dftq (1, 38) / 0.00000000000000 / + data dfth (1, 38) / 0.00000000000000 / + data pbcq (1, 38) / 0.00000000000000 / + data pbch (1, 38) / 0.00000000000000 / + data hcount (1, 38) / 0.00000000000000 / + data ascale (1, 38) / 1.00000000000000 / + data refcovcn(1, 38) / 0.00000000000000 / + data refcn (1, 38) / 0.00000000000000 / + data refsys (1, 38) / 1 / + data alphaiw(:,1, 38) / & + & 207.0959830, 167.4062640, 107.5395190, 46.8864590, & + & 26.2027860, 17.4151700, 12.8603380, 10.1317340, & + & 8.3169810, 7.0156000, 6.0305450, 5.2554110, & + & 4.1095420, 3.3041900, 2.7115560, 2.2617260, & + & 1.9123040, 1.3185610, 0.9589950, 0.5679990, & + & 0.3733060, 0.1708320, 0.0972390 / +! REF SrH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 38) / 0.35645439636781 / + data refh (2, 38) / -0.35645439636781 / + data gffq (2, 38) / 0.12712730526513 / + data gffh (2, 38) / -0.12712730526513 / + data dftq (2, 38) / 0.33280500000000 / + data dfth (2, 38) / -0.33280600000000 / + data pbcq (2, 38) / 0.35645439636781 / + data pbch (2, 38) / -0.35645439636781 / + data hcount (2, 38) / 1.00000000000000 / + data ascale (2, 38) / 1.00000000000000 / + data refcovcn(2, 38) / 0.79212641125145 / + data refcn (2, 38) / 0.91950009069848 / + data refsys (2, 38) / 1 / + data alphaiw(:,2, 38) / & + & 203.7569620, 136.2520380, 79.3342830, 39.0709150, & + & 24.8495540, 17.8598820, 13.7760240, 11.1115300, & + & 9.2347870, 7.8382880, 6.7567000, 5.8938450, & + & 4.6058940, 3.6968050, 3.0281860, 2.5217330, & + & 2.1292640, 1.4647060, 1.0638290, 0.6292740, & + & 0.4133770, 0.1891240, 0.1076560 / +! REF SrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 38) / 0.49180166385295 / + data refh (3, 38) / -0.24590083192648 / + data gffq (3, 38) / 0.19236208946339 / + data gffh (3, 38) / -0.09618104473169 / + data dftq (3, 38) / 0.72209300000000 / + data dfth (3, 38) / -0.36105100000000 / + data pbcq (3, 38) / 0.49180166385295 / + data pbch (3, 38) / -0.24590083192648 / + data hcount (3, 38) / 2.00000000000000 / + data ascale (3, 38) / 1.00000000000000 / + data refcovcn(3, 38) / 1.54719636232060 / + data refcn (3, 38) / 1.74909407731366 / + data refsys (3, 38) / 1 / + data alphaiw(:,3, 38) / & + & 56.7366690, 53.8312150, 47.2695200, 33.9461020, & + & 24.8182410, 18.9521460, 15.0374310, 12.2916810, & + & 10.2772390, 8.7433090, 7.5399850, 6.5735100, & + & 5.1255840, 4.1035260, 3.3535750, 2.7871740, & + & 2.3494990, 1.6113550, 1.1681150, 0.6895060, & + & 0.4524650, 0.2067690, 0.1176430 / + data refn(38) / 3 / +! REF Y - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 39) / -0.00000000016424 / + data refh (1, 39) / 0.00000000000000 / + data gffq (1, 39) / 0.00000000000000 / + data gffh (1, 39) / 0.00000000000000 / + data dftq (1, 39) / -0.00000000016424 / + data dfth (1, 39) / 0.00000000000000 / + data pbcq (1, 39) / -0.00000000016424 / + data pbch (1, 39) / 0.00000000000000 / + data hcount (1, 39) / 0.00000000000000 / + data ascale (1, 39) / 1.00000000000000 / + data refcovcn(1, 39) / 0.00000000000000 / + data refcn (1, 39) / 0.00000000000000 / + data refsys (1, 39) / 1 / + data alphaiw(:,1, 39) / & + & 156.5816530, 133.4096570, 94.6810390, 47.1887390, & + & 27.8621270, 18.8348770, 13.9092620, 10.8900460, & + & 8.8730220, 7.4352670, 6.3585500, 5.5211390, & + & 4.3014730, 3.4566600, 2.8399260, 2.3734080, & + & 2.0112610, 1.3945770, 1.0190510, 0.6075350, & + & 0.4008910, 0.1843540, 0.1051420 / +! REF YH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 39) / 0.24428539364778 / + data refh (2, 39) / -0.12214269682390 / + data gffq (2, 39) / 0.19309828041689 / + data gffh (2, 39) / -0.09654914020844 / + data dftq (2, 39) / 0.52663000000000 / + data dfth (2, 39) / -0.26330900000000 / + data pbcq (2, 39) / 0.24428539364778 / + data pbch (2, 39) / -0.12214269682390 / + data hcount (2, 39) / 2.00000000000000 / + data ascale (2, 39) / 1.00000000000000 / + data refcovcn(2, 39) / 1.61578949544540 / + data refcn (2, 39) / 1.75076738113048 / + data refsys (2, 39) / 1 / + data alphaiw(:,2, 39) / & + & 126.8052320, 88.7747170, 64.1464690, 40.2998810, & + & 28.2499780, 21.0643660, 16.4186290, 13.2334170, & + & 10.9441490, 9.2339520, 7.9151340, 6.8713270, & + & 5.3330370, 4.2636390, 3.4855460, 2.9002550, & + & 2.4485960, 1.6861640, 1.2266060, 0.7275190, & + & 0.4787640, 0.2194880, 0.1250190 / +! REF YH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 39) / 0.57366532212987 / + data refh (3, 39) / -0.19122177404328 / + data gffq (3, 39) / 0.29513338272997 / + data gffh (3, 39) / -0.09837779424332 / + data dftq (3, 39) / 0.82670000000000 / + data dfth (3, 39) / -0.27556766666667 / + data pbcq (3, 39) / 0.57366532212987 / + data pbch (3, 39) / -0.19122177404328 / + data hcount (3, 39) / 3.00000000000000 / + data ascale (3, 39) / 1.00000000000000 / + data refcovcn(3, 39) / 2.43825157691554 / + data refcn (3, 39) / 2.65617970827840 / + data refsys (3, 39) / 1 / + data alphaiw(:,3, 39) / & + & 51.9455750, 50.4162010, 46.5373240, 36.6790590, & + & 28.1986330, 21.9785510, 17.5295770, 14.3039920, & + & 11.9077650, 10.0810740, 8.6547010, 7.5170970, & + & 5.8310100, 4.6555680, 3.8004240, 3.1579800, & + & 2.6630160, 1.8296590, 1.3289880, 0.7868860, & + & 0.5173750, 0.2369610, 0.1349160 / + data refn(39) / 3 / +! REF Zr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 40) / -0.00000000032846 / + data refh (1, 40) / 0.00000000000000 / + data gffq (1, 40) / 0.00000000000000 / + data gffh (1, 40) / 0.00000000000000 / + data dftq (1, 40) / -0.00000000032846 / + data dfth (1, 40) / 0.00000000000000 / + data pbcq (1, 40) / -0.00000000032846 / + data pbch (1, 40) / 0.00000000000000 / + data hcount (1, 40) / 0.00000000000000 / + data ascale (1, 40) / 1.00000000000000 / + data refcovcn(1, 40) / 0.00000000000000 / + data refcn (1, 40) / 0.00000000000000 / + data refsys (1, 40) / 1 / + data alphaiw(:,1, 40) / & + & 129.1649250, 112.9115260, 84.2744150, 45.2123570, & + & 27.6899320, 19.0856380, 14.2390790, 11.2024000, & + & 9.1447760, 7.6666660, 6.5563690, 5.6928180, & + & 4.4382110, 3.5726300, 2.9422010, 2.4654780, & + & 2.0949780, 1.4616900, 1.0734540, 0.6444360, & + & 0.4270850, 0.1974770, 0.1128890 / +! REF ZrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 40) / 0.23434852198855 / + data refh (2, 40) / -0.11717426106778 / + data gffq (2, 40) / 0.21081023346530 / + data gffh (2, 40) / -0.10540511673265 / + data dftq (2, 40) / 0.47058500000000 / + data dfth (2, 40) / -0.23528100000000 / + data pbcq (2, 40) / 0.23434852198855 / + data pbch (2, 40) / -0.11717426106778 / + data hcount (2, 40) / 2.00000000000000 / + data ascale (2, 40) / 1.00000000000000 / + data refcovcn(2, 40) / 1.66130789598081 / + data refcn (2, 40) / 1.78685605100651 / + data refsys (2, 40) / 1 / + data alphaiw(:,2, 40) / & + & 59.5329360, 59.0731440, 49.3004260, 35.6901590, & + & 26.5930640, 20.4777520, 16.2621680, 13.2552040, & + & 11.0380980, 9.3543390, 8.0423850, 6.9973630, & + & 5.4495930, 4.3698600, 3.5825450, 2.9890610, & + & 2.5300090, 1.7518420, 1.2798730, 0.7635970, & + & 0.5043350, 0.2322730, 0.1325630 / +! REF ZrH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 40) / 1.20638836094816 / + data refh (3, 40) / -0.30159709023704 / + data gffq (3, 40) / 0.44796431177018 / + data gffh (3, 40) / -0.11199107794255 / + data dftq (3, 40) / 0.76303600000000 / + data dfth (3, 40) / -0.19075400000000 / + data pbcq (3, 40) / 1.20638836094816 / + data pbch (3, 40) / -0.30159709023704 / + data hcount (3, 40) / 4.00000000000000 / + data ascale (3, 40) / 1.00000000000000 / + data refcovcn(3, 40) / 3.35655164859138 / + data refcn (3, 40) / 3.65537177996117 / + data refsys (3, 40) / 1 / + data alphaiw(:,3, 40) / & + & 53.7033680, 52.3694770, 48.8771380, 39.4788990, & + & 30.9424830, 24.4286920, 19.6266710, 16.0687640, & + & 13.3881100, 11.3281120, 9.7137520, 8.4253900, & + & 6.5198670, 5.1977820, 4.2403830, 3.5235900, & + & 2.9725540, 2.0460840, 1.4892320, 0.8847240, & + & 0.5830200, 0.2678100, 0.1526730 / + data refn(40) / 3 / +! REF Nb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 41) / -0.00000000016533 / + data refh (1, 41) / 0.00000000000000 / + data gffq (1, 41) / 0.00000000000000 / + data gffh (1, 41) / 0.00000000000000 / + data dftq (1, 41) / -0.00000000016533 / + data dfth (1, 41) / 0.00000000000000 / + data pbcq (1, 41) / -0.00000000016533 / + data pbch (1, 41) / 0.00000000000000 / + data hcount (1, 41) / 0.00000000000000 / + data ascale (1, 41) / 1.00000000000000 / + data refcovcn(1, 41) / 0.00000000000000 / + data refcn (1, 41) / 0.00000000000000 / + data refsys (1, 41) / 1 / + data alphaiw(:,1, 41) / & + & 112.5868220, 98.9946210, 75.5219100, 42.5430350, & + & 26.8101620, 18.7904950, 14.1713590, 11.2319370, & + & 9.2165940, 7.7556700, 6.6508620, 5.7874800, & + & 4.5279270, 3.6564020, 3.0206270, 2.5390860, & + & 2.1640690, 1.5202440, 1.1226240, 0.6790940, & + & 0.4521310, 0.2102320, 0.1204560 / +! REF NbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 41) / 0.07227669467688 / + data refh (2, 41) / -0.03613834733846 / + data gffq (2, 41) / 0.23514356571410 / + data gffh (2, 41) / -0.11757178285705 / + data dftq (2, 41) / 0.46105300000000 / + data dfth (2, 41) / -0.23052400000000 / + data pbcq (2, 41) / 0.07227669467688 / + data pbch (2, 41) / -0.03613834733846 / + data hcount (2, 41) / 2.00000000000000 / + data ascale (2, 41) / 1.00000000000000 / + data refcovcn(2, 41) / 1.74962294625092 / + data refcn (2, 41) / 1.82584727850431 / + data refsys (2, 41) / 1 / + data alphaiw(:,2, 41) / & + & 55.9986780, 60.8749560, 50.6953400, 35.6643390, & + & 26.4531740, 20.4359360, 16.2988900, 13.3351670, & + & 11.1377280, 9.4604950, 8.1484630, 7.1004180, & + & 5.5443520, 4.4569430, 3.6632070, 3.0641820, & + & 2.6001160, 1.8107380, 1.3291220, 0.7982160, & + & 0.5293550, 0.2450550, 0.1401740 / +! REF NbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 41) / 0.29184614357127 / + data refh (3, 41) / -0.09728204785709 / + data gffq (3, 41) / 0.32943559121786 / + data gffh (3, 41) / -0.10981186373929 / + data dftq (3, 41) / 0.68809500000000 / + data dfth (3, 41) / -0.22936433333333 / + data pbcq (3, 41) / 0.29184614357127 / + data pbch (3, 41) / -0.09728204785709 / + data hcount (3, 41) / 3.00000000000000 / + data ascale (3, 41) / 1.00000000000000 / + data refcovcn(3, 41) / 2.61619772287172 / + data refcn (3, 41) / 2.71880181566053 / + data refsys (3, 41) / 1 / + data alphaiw(:,3, 41) / & + & 51.3329100, 49.0284950, 44.6433950, 35.3677840, & + & 27.6830280, 21.9413960, 17.7220800, 14.5880150, & + & 12.2159700, 10.3838810, 8.9410440, 7.7843510, & + & 6.0637690, 4.8619510, 3.9865780, 3.3277110, & + & 2.8186730, 1.9562960, 1.4327150, 0.8581570, & + & 0.5683180, 0.2626950, 0.1501750 / + data refn(41) / 3 / +! REF Mo - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 42) / 0.00000000000203 / + data refh (1, 42) / 0.00000000000000 / + data gffq (1, 42) / 0.00000000000000 / + data gffh (1, 42) / 0.00000000000000 / + data dftq (1, 42) / 0.00000000000203 / + data dfth (1, 42) / 0.00000000000000 / + data pbcq (1, 42) / 0.00000000000203 / + data pbch (1, 42) / 0.00000000000000 / + data hcount (1, 42) / 0.00000000000000 / + data ascale (1, 42) / 1.00000000000000 / + data refcovcn(1, 42) / 0.00000000000000 / + data refcn (1, 42) / 0.00000000000000 / + data refsys (1, 42) / 1 / + data alphaiw(:,1, 42) / & + & 80.1166370, 72.0033490, 56.3464510, 33.3622730, & + & 22.2521730, 16.3666450, 12.8045350, 10.4296810, & + & 8.7352680, 7.4656260, 6.4789340, 5.6904860, & + & 4.5115160, 3.6758650, 3.0566210, 2.5826100, & + & 2.2106410, 1.5662560, 1.1641470, 0.7106370, & + & 0.4758290, 0.2228080, 0.1280230 / +! REF MoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 42) / 0.41711439597335 / + data refh (2, 42) / -0.20855719798790 / + data gffq (2, 42) / 0.21802518573780 / + data gffh (2, 42) / -0.10901259286890 / + data dftq (2, 42) / 0.35668400000000 / + data dfth (2, 42) / -0.17833900000000 / + data pbcq (2, 42) / 0.41711439597335 / + data pbch (2, 42) / -0.20855719798790 / + data hcount (2, 42) / 2.00000000000000 / + data ascale (2, 42) / 1.00000000000000 / + data refcovcn(2, 42) / 1.89345363426006 / + data refcn (2, 42) / 1.79954799418696 / + data refsys (2, 42) / 1 / + data alphaiw(:,2, 42) / & + & 57.3696220, 53.6619600, 46.4519190, 33.7721100, & + & 25.3796990, 19.8008640, 15.9255030, 13.1223040, & + & 11.0249000, 9.4107880, 8.1389620, 7.1166930, & + & 5.5878340, 4.5113880, 3.7214650, 3.1229210, & + & 2.6576930, 1.8625700, 1.3742440, 0.8315500, & + & 0.5541640, 0.2581730, 0.1480840 / +! REF MoH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 42) / 0.79304819614723 / + data refh (3, 42) / -0.06608734967894 / + data gffq (3, 42) / 0.79304819614723 / + data gffh (3, 42) / -0.06608734967894 / + data dftq (3, 42) / 0.25593400000000 / + data dfth (3, 42) / -0.02134716666667 / + data pbcq (3, 42) / 0.79304819614723 / + data pbch (3, 42) / -0.06608734967894 / + data hcount (3, 42) / 12.00000000000000 / + data ascale (3, 42) / 1.00000000000000 / + data refcovcn(3, 42) / 10.77910900784515 / + data refcn (3, 42) / 9.87750625611842 / + data refsys (3, 42) / 1 / + data alphaiw(:,3, 42) / & + & 67.2624950, 66.0303950, 62.7575620, 53.5269770, & + & 44.3751560, 36.6776440, 30.4829790, 25.5527440, & + & 21.6261800, 18.4804960, 15.9392930, 13.8670690, & + & 10.7428020, 8.5472490, 6.9523710, 5.7601520, & + & 4.8468120, 3.3211190, 2.4114970, 1.4303190, & + & 0.9425060, 0.4333420, 0.2472210 / +! REF MoH6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 42) / -0.06533740441058 / + data refh (4, 42) / 0.01088956740177 / + data gffq (4, 42) / 0.54492523630954 / + data gffh (4, 42) / -0.09082087271826 / + data dftq (4, 42) / 0.47071000000000 / + data dfth (4, 42) / -0.07844700000000 / + data pbcq (4, 42) / -0.06533740441058 / + data pbch (4, 42) / 0.01088956740177 / + data hcount (4, 42) / 6.00000000000000 / + data ascale (4, 42) / 1.00000000000000 / + data refcovcn(4, 42) / 5.59340268879407 / + data refcn (4, 42) / 5.25344963518716 / + data refsys (4, 42) / 1 / + data alphaiw(:,4, 42) / & + & 57.1122440, 54.5507140, 49.8607540, 40.5094150, & + & 32.7396620, 26.6350470, 21.9139730, 18.2593580, & + & 15.4061580, 13.1523240, 11.3489830, 9.8875440, & + & 7.6939570, 6.1540760, 5.0326460, 4.1907210, & + & 3.5424610, 2.4502640, 1.7914150, 1.0718980, & + & 0.7099120, 0.3284040, 0.1878520 / + data refn(42) / 4 / +! REF Tc - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 43) / 0.00000000016528 / + data refh (1, 43) / 0.00000000000000 / + data gffq (1, 43) / 0.00000000000000 / + data gffh (1, 43) / 0.00000000000000 / + data dftq (1, 43) / 0.00000000016528 / + data dfth (1, 43) / 0.00000000000000 / + data pbcq (1, 43) / 0.00000000016528 / + data pbch (1, 43) / 0.00000000000000 / + data hcount (1, 43) / 0.00000000000000 / + data ascale (1, 43) / 1.00000000000000 / + data refcovcn(1, 43) / 0.00000000000000 / + data refcn (1, 43) / 0.00000000000000 / + data refsys (1, 43) / 1 / + data alphaiw(:,1, 43) / & + & 92.9387160, 81.9452450, 63.3698580, 37.3296730, & + & 24.3564850, 17.4779390, 13.4110250, 10.7755340, & + & 8.9429790, 7.5986600, 6.5712030, 5.7605070, & + & 4.5631700, 3.7227110, 3.1024520, 2.6281370, & + & 2.2556760, 1.6085080, 1.2022890, 0.7402780, & + & 0.4986150, 0.2353880, 0.1357590 / +! REF TcH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 43) / 0.64591835698755 / + data refh (2, 43) / -0.32295917850378 / + data gffq (2, 43) / 0.11846682740687 / + data gffh (2, 43) / -0.05923341370344 / + data dftq (2, 43) / 0.60722100000000 / + data dfth (2, 43) / -0.30360700000000 / + data pbcq (2, 43) / 0.64591835698755 / + data pbch (2, 43) / -0.32295917850378 / + data hcount (2, 43) / 2.00000000000000 / + data ascale (2, 43) / 1.00000000000000 / + data refcovcn(2, 43) / 1.56369995778657 / + data refcn (2, 43) / 1.46575906526689 / + data refsys (2, 43) / 1 / + data alphaiw(:,2, 43) / & + & 75.8730320, 65.9104100, 51.9040420, 34.7083320, & + & 25.4784390, 19.7433960, 15.8501840, 13.0603640, & + & 10.9826550, 9.3875760, 8.1320480, 7.1229420, & + & 5.6121410, 4.5457470, 3.7609510, 3.1646320, & + & 2.6999290, 1.9026050, 1.4102760, 0.8594030, & + & 0.5755190, 0.2699220, 0.1552940 / +! REF TcH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 43) / -0.23793410606473 / + data refh (3, 43) / 0.02163037327861 / + data gffq (3, 43) / 0.62323644298075 / + data gffh (3, 43) / -0.05665785845280 / + data dftq (3, 43) / 0.48260600000000 / + data dfth (3, 43) / -0.04394809090909 / + data pbcq (3, 43) / -0.23793410606473 / + data pbch (3, 43) / 0.02163037327861 / + data hcount (3, 43) / 11.00000000000000 / + data ascale (3, 43) / 1.00000000000000 / + data refcovcn(3, 43) / 8.94274664990806 / + data refcn (3, 43) / 8.42073055060411 / + data refsys (3, 43) / 1 / + data alphaiw(:,3, 43) / & + & 58.5751980, 57.7047570, 55.3283600, 48.1684600, & + & 40.5340630, 33.8274610, 28.3028200, 23.8467240, & + & 20.2669430, 17.3809560, 15.0378770, 13.1192270, & + & 10.2118960, 8.1570940, 6.6575030, 5.5321270, & + & 4.6670770, 3.2152040, 2.3443700, 1.3987970, & + & 0.9253150, 0.4276690, 0.2445830 / + data refn(43) / 3 / +! REF Ru - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 44) / 0.00000000032851 / + data refh (1, 44) / 0.00000000000000 / + data gffq (1, 44) / 0.00000000000000 / + data gffh (1, 44) / 0.00000000000000 / + data dftq (1, 44) / 0.00000000032851 / + data dfth (1, 44) / 0.00000000000000 / + data pbcq (1, 44) / 0.00000000032851 / + data pbch (1, 44) / 0.00000000000000 / + data hcount (1, 44) / 0.00000000000000 / + data ascale (1, 44) / 1.00000000000000 / + data refcovcn(1, 44) / 0.00000000000000 / + data refcn (1, 44) / 0.00000000000000 / + data refsys (1, 44) / 1 / + data alphaiw(:,1, 44) / & + & 64.2873650, 58.2984130, 46.6241190, 28.9081460, & + & 19.8860070, 14.9414970, 11.8820490, 9.8067370, & + & 8.3050910, 7.1669030, 6.2736860, 5.5536060, & + & 4.4638560, 3.6792510, 3.0894480, 2.6322260, & + & 2.2694820, 1.6317090, 1.2266730, 0.7613680, & + & 0.5156110, 0.2453210, 0.1420300 / +! REF RuH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 44) / 0.33760878762189 / + data refh (2, 44) / -0.16880439381094 / + data gffq (2, 44) / 0.16251797730319 / + data gffh (2, 44) / -0.08125898865160 / + data dftq (2, 44) / 0.37327600000000 / + data dfth (2, 44) / -0.18663700000000 / + data pbcq (2, 44) / 0.33760878762189 / + data pbch (2, 44) / -0.16880439381094 / + data hcount (2, 44) / 2.00000000000000 / + data ascale (2, 44) / 1.00000000000000 / + data refcovcn(2, 44) / 1.82286865027740 / + data refcn (2, 44) / 1.66660775566897 / + data refsys (2, 44) / 1 / + data alphaiw(:,2, 44) / & + & 45.7015170, 44.1640550, 40.0828620, 30.9952860, & + & 23.8618350, 18.8259100, 15.2521470, 12.6439180, & + & 10.6826650, 9.1676420, 7.9697090, 7.0033880, & + & 5.5501890, 4.5187320, 3.7556240, 3.1728410, & + & 2.7165260, 1.9281300, 1.4370560, 0.8825770, & + & 0.5941370, 0.2807420, 0.1621180 / +! REF RuH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 44) / -0.70670539646795 / + data refh (3, 44) / 0.07067053964679 / + data gffq (3, 44) / 0.64951798108234 / + data gffh (3, 44) / -0.06495179810823 / + data dftq (3, 44) / 0.22154000000000 / + data dfth (3, 44) / -0.02217640000000 / + data pbcq (3, 44) / -0.70670539646795 / + data pbch (3, 44) / 0.07067053964679 / + data hcount (3, 44) / 10.00000000000000 / + data ascale (3, 44) / 1.00000000000000 / + data refcovcn(3, 44) / 8.71933128560278 / + data refcn (3, 44) / 7.94600640199834 / + data refsys (3, 44) / 1 / + data alphaiw(:,3, 44) / & + & 53.6449610, 52.9021650, 50.8530030, 44.5291150, & + & 37.6245730, 31.4884170, 26.4097500, 22.3040630, & + & 19.0002040, 16.3321480, 14.1620830, 12.3817320, & + & 9.6763600, 7.7570110, 6.3512380, 5.2927530, & + & 4.4766230, 3.1006590, 2.2704610, 1.3630470, & + & 0.9053930, 0.4209110, 0.2414160 / + data refn(44) / 3 / +! REF Rh - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 45) / 0.00000000016423 / + data refh (1, 45) / 0.00000000000000 / + data gffq (1, 45) / 0.00000000000000 / + data gffh (1, 45) / 0.00000000000000 / + data dftq (1, 45) / 0.00000000016423 / + data dfth (1, 45) / 0.00000000000000 / + data pbcq (1, 45) / 0.00000000016423 / + data pbch (1, 45) / 0.00000000000000 / + data hcount (1, 45) / 0.00000000000000 / + data ascale (1, 45) / 1.00000000000000 / + data refcovcn(1, 45) / 0.00000000000000 / + data refcn (1, 45) / 0.00000000000000 / + data refsys (1, 45) / 1 / + data alphaiw(:,1, 45) / & + & 68.1542450, 62.9960050, 52.0807400, 32.9144330, & + & 22.1117060, 16.1257920, 12.5115460, 10.1406800, & + & 8.4788070, 7.2525150, 6.3108490, 5.5647590, & + & 4.4563970, 3.6717400, 3.0873140, 2.6361620, & + & 2.2786150, 1.6486870, 1.2462650, 0.7799260, & + & 0.5311430, 0.2547010, 0.1480120 / +! REF RhH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 45) / 0.13533304529954 / + data refh (2, 45) / -0.06766652261418 / + data gffq (2, 45) / 0.18300080954982 / + data gffh (2, 45) / -0.09150040477491 / + data dftq (2, 45) / 0.28998000000000 / + data dfth (2, 45) / -0.14499100000000 / + data pbcq (2, 45) / 0.13533304529954 / + data pbch (2, 45) / -0.06766652261418 / + data hcount (2, 45) / 2.00000000000000 / + data ascale (2, 45) / 1.00000000000000 / + data refcovcn(2, 45) / 1.84167950726198 / + data refcn (2, 45) / 1.72647338139393 / + data refsys (2, 45) / 1 / + data alphaiw(:,2, 45) / & + & 43.3417530, 41.4841810, 37.5198890, 29.0651560, & + & 22.5178410, 17.8848750, 14.5797210, 12.1532300, & + & 10.3179030, 8.8923860, 7.7596700, 6.8419520, & + & 5.4542350, 4.4628030, 3.7251260, 3.1588890, & + & 2.7134840, 1.9388590, 1.4524300, 0.8985520, & + & 0.6078940, 0.2892870, 0.1676290 / +! REF RhH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 45) / -0.06807726208408 / + data refh (3, 45) / 0.02269242069469 / + data gffq (3, 45) / 0.43690993371780 / + data gffh (3, 45) / -0.14563664457260 / + data dftq (3, 45) / 0.21996900000000 / + data dfth (3, 45) / -0.07331066666667 / + data pbcq (3, 45) / -0.06807726208408 / + data pbch (3, 45) / 0.02269242069469 / + data hcount (3, 45) / 3.00000000000000 / + data ascale (3, 45) / 1.00000000000000 / + data refcovcn(3, 45) / 2.87792190276896 / + data refcn (3, 45) / 2.83795533004653 / + data refsys (3, 45) / 1 / + data alphaiw(:,3, 45) / & + & 37.7442490, 36.6313080, 34.0210470, 27.9047180, & + & 22.6219420, 18.5364410, 15.4279090, 13.0366770, & + & 11.1653460, 9.6752930, 8.4697300, 7.4802140, & + & 5.9656450, 4.8738020, 4.0587720, 3.4331020, & + & 2.9417130, 2.0906290, 1.5597110, 0.9597480, & + & 0.6472660, 0.3069220, 0.1776240 / +! REF RhH5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 45) / -0.00946475725579 / + data refh (4, 45) / 0.00189295139201 / + data gffq (4, 45) / 0.56762619475044 / + data gffh (4, 45) / -0.11352523895009 / + data dftq (4, 45) / 0.17843100000000 / + data dfth (4, 45) / -0.03568620000000 / + data pbcq (4, 45) / -0.00946475725579 / + data pbch (4, 45) / 0.00189295139201 / + data hcount (4, 45) / 5.00000000000000 / + data ascale (4, 45) / 1.00000000000000 / + data refcovcn(4, 45) / 4.69465793770488 / + data refcn (4, 45) / 4.52316210167621 / + data refsys (4, 45) / 1 / + data alphaiw(:,4, 45) / & + & 50.7362600, 49.4436100, 46.2123700, 37.7336800, & + & 30.0265600, 24.1196600, 19.7259100, 16.4228700, & + & 13.8898500, 11.9075300, 10.3272700, 9.0468100, & + & 7.1181400, 5.7535600, 4.7506500, 3.9906900, & + & 3.4003100, 2.3920200, 1.7726100, 1.0819100, & + & 0.7262700, 0.3424400, 0.1977000 / + data refn(45) / 4 / +! REF Pd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 46) / 0.00000000000000 / + data refh (1, 46) / 0.00000000000000 / + data gffq (1, 46) / 0.00000000000000 / + data gffh (1, 46) / 0.00000000000000 / + data dftq (1, 46) / 0.00000000000000 / + data dfth (1, 46) / 0.00000000000000 / + data pbcq (1, 46) / 0.00000000000000 / + data pbch (1, 46) / 0.00000000000000 / + data hcount (1, 46) / 0.00000000000000 / + data ascale (1, 46) / 1.00000000000000 / + data refcovcn(1, 46) / 0.00000000000000 / + data refcn (1, 46) / 0.00000000000000 / + data refsys (1, 46) / 1 / + data alphaiw(:,1, 46) / & + & 60.8864630, 56.8478940, 47.8540600, 30.9841900, & + & 21.0472500, 15.4485530, 12.0425860, 9.7984690, & + & 8.2204320, 7.0529890, 6.1545310, 5.4412960, & + & 4.3791150, 3.6247120, 3.0609020, 2.6240310, & + & 2.2764150, 1.6598380, 1.2622490, 0.7967230, & + & 0.5457380, 0.2639640, 0.1541040 / +! REF PdH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 46) / 0.13729638825113 / + data refh (2, 46) / -0.06864819412537 / + data gffq (2, 46) / 0.16438450753999 / + data gffh (2, 46) / -0.08219225376999 / + data dftq (2, 46) / 0.32441800000000 / + data dfth (2, 46) / -0.16221000000000 / + data pbcq (2, 46) / 0.13729638825113 / + data pbch (2, 46) / -0.06864819412537 / + data hcount (2, 46) / 2.00000000000000 / + data ascale (2, 46) / 1.00000000000000 / + data refcovcn(2, 46) / 1.82739108314379 / + data refcn (2, 46) / 1.67274186609821 / + data refsys (2, 46) / 1 / + data alphaiw(:,2, 46) / & + & 40.2110290, 38.5072500, 34.8932240, 27.2138020, & + & 21.2371640, 16.9805470, 13.9260910, 11.6707350, & + & 9.9551980, 8.6156180, 7.5460330, 6.6757400, & + & 5.3527110, 4.4016410, 3.6902360, 3.1415360, & + & 2.7079930, 1.9489220, 1.4681030, 0.9154940, & + & 0.6227080, 0.2987130, 0.1738250 / +! REF PdH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 46) / -1.40281731197057 / + data refh (3, 46) / 0.17535216399632 / + data gffq (3, 46) / 0.37380735747699 / + data gffh (3, 46) / -0.04672591968462 / + data dftq (3, 46) / 0.42916900000000 / + data dfth (3, 46) / -0.05363000000000 / + data pbcq (3, 46) / -1.40281731197057 / + data pbch (3, 46) / 0.17535216399632 / + data hcount (3, 46) / 8.00000000000000 / + data ascale (3, 46) / 1.00000000000000 / + data refcovcn(3, 46) / 5.60021701268619 / + data refcn (3, 46) / 5.20419180948025 / + data refsys (3, 46) / 1 / + data alphaiw(:,3, 46) / & + & 52.9449710, 51.8101820, 48.8650090, 40.9527250, & + & 33.5198470, 27.5254650, 22.8486080, 19.2026620, & + & 16.3345560, 14.0509400, 12.2094700, 10.7060500, & + & 8.4272930, 6.8085780, 5.6176560, 4.7154850, & + & 4.0151810, 2.8211020, 2.0891520, 1.2745700, & + & 0.8557330, 0.4038840, 0.2333960 / + data refn(46) / 3 / +! REF Ag - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 47) / 0.00000000000088 / + data refh (1, 47) / 0.00000000000000 / + data gffq (1, 47) / 0.00000000000000 / + data gffh (1, 47) / 0.00000000000000 / + data dftq (1, 47) / 0.00000000000088 / + data dfth (1, 47) / 0.00000000000000 / + data pbcq (1, 47) / 0.00000000000088 / + data pbch (1, 47) / 0.00000000000000 / + data hcount (1, 47) / 0.00000000000000 / + data ascale (1, 47) / 1.00000000000000 / + data refcovcn(1, 47) / 0.00000000000000 / + data refcn (1, 47) / 0.00000000000000 / + data refsys (1, 47) / 1 / + data alphaiw(:,1, 47) / & + & 54.1989880, 49.0489660, 38.9829400, 23.9821320, & + & 16.6050290, 12.6373760, 10.1995360, 8.5437370, & + & 7.3366070, 6.4116550, 5.6772120, 5.0784690, & + & 4.1592690, 3.4860530, 2.9720170, 2.5673730, & + & 2.2414010, 1.6540770, 1.2685970, 0.8095530, & + & 0.5581500, 0.2721620, 0.1594640 / +! REF AgH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 47) / 0.07743656293148 / + data refh (2, 47) / -0.07743656293148 / + data gffq (2, 47) / 0.10942251171806 / + data gffh (2, 47) / -0.10942251171806 / + data dftq (2, 47) / 0.13411500000000 / + data dfth (2, 47) / -0.13411300000000 / + data pbcq (2, 47) / 0.07743656293148 / + data pbch (2, 47) / -0.07743656293148 / + data hcount (2, 47) / 1.00000000000000 / + data ascale (2, 47) / 1.00000000000000 / + data refcovcn(2, 47) / 0.91142279834760 / + data refcn (2, 47) / 0.89365191586322 / + data refsys (2, 47) / 1 / + data alphaiw(:,2, 47) / & + & 36.6000980, 35.1208740, 31.6461790, 24.0228290, & + & 18.3425350, 14.4988310, 11.8463360, 9.9378870, & + & 8.5081750, 7.4002440, 6.5179040, 5.7995690, & + & 4.7030760, 3.9082530, 3.3079420, 2.8402610, & + & 2.4670520, 1.8034180, 1.3743830, 0.8703890, & + & 0.5975480, 0.2899250, 0.1695250 / + data refn(47) / 2 / +! REF Cd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 48) / 0.00000000000000 / + data refh (1, 48) / 0.00000000000000 / + data gffq (1, 48) / 0.00000000000000 / + data gffh (1, 48) / 0.00000000000000 / + data dftq (1, 48) / 0.00000000000000 / + data dfth (1, 48) / 0.00000000000000 / + data pbcq (1, 48) / 0.00000000000000 / + data pbch (1, 48) / 0.00000000000000 / + data hcount (1, 48) / 0.00000000000000 / + data ascale (1, 48) / 1.00000000000000 / + data refcovcn(1, 48) / 0.00000000000000 / + data refcn (1, 48) / 0.00000000000000 / + data refsys (1, 48) / 1 / + data alphaiw(:,1, 48) / & + & 51.2430300, 48.3502990, 41.5746300, 27.7890000, & + & 19.1321820, 14.1382230, 11.0784560, 9.0587800, & + & 7.6378310, 6.5859030, 5.7753370, 5.1307120, & + & 4.1675160, 3.4798590, 2.9630260, 2.5600920, & + & 2.2373290, 1.6578750, 1.2772960, 0.8215180, & + & 0.5698100, 0.2806600, 0.1654590 / +! REF CdH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 48) / 0.33653720780788 / + data refh (2, 48) / -0.16826860390394 / + data gffq (2, 48) / 0.23420887211747 / + data gffh (2, 48) / -0.11710443605873 / + data dftq (2, 48) / 0.30941500000000 / + data dfth (2, 48) / -0.15470600000000 / + data pbcq (2, 48) / 0.33653720780788 / + data pbch (2, 48) / -0.16826860390394 / + data hcount (2, 48) / 2.00000000000000 / + data ascale (2, 48) / 1.00000000000000 / + data refcovcn(2, 48) / 1.77356071373368 / + data refcn (2, 48) / 1.82453559051755 / + data refsys (2, 48) / 1 / + data alphaiw(:,2, 48) / & + & 35.9140330, 35.1566180, 33.1068480, 27.1969530, & + & 21.5145310, 17.1191360, 13.8992970, 11.5355770, & + & 9.7648350, 8.4054680, 7.3368940, 6.4788070, & + & 5.1930790, 4.2809850, 3.6036050, 3.0826690, & + & 2.6710330, 1.9469920, 1.4831570, 0.9406720, & + & 0.6472420, 0.3156970, 0.1853400 / + data refn(48) / 2 / +! REF In - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 49) / -0.00000000000000 / + data refh (1, 49) / 0.00000000000000 / + data gffq (1, 49) / 0.00000000000000 / + data gffh (1, 49) / 0.00000000000000 / + data dftq (1, 49) / -0.00000000000000 / + data dfth (1, 49) / 0.00000000000000 / + data pbcq (1, 49) / -0.00000000000000 / + data pbch (1, 49) / 0.00000000000000 / + data hcount (1, 49) / 0.00000000000000 / + data ascale (1, 49) / 1.00000000000000 / + data refcovcn(1, 49) / 0.00000000000000 / + data refcn (1, 49) / 0.00000000000000 / + data refsys (1, 49) / 1 / + data alphaiw(:,1, 49) / & + & 72.9150960, 66.0753600, 53.3578280, 33.5644110, & + & 22.4687340, 16.1472430, 12.3105260, 9.8245790, & + & 8.1173940, 6.8860560, 5.9610840, 5.2425400, & + & 4.1995990, 3.4778910, 2.9472540, 2.5398030, & + & 2.2168390, 1.6430710, 1.2690370, 0.8214960, & + & 0.5729700, 0.2844110, 0.1681820 / +! REF InH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 49) / 0.34258065548557 / + data refh (2, 49) / -0.34258065548557 / + data gffq (2, 49) / 0.10483799257123 / + data gffh (2, 49) / -0.10483799257123 / + data dftq (2, 49) / 0.03759200000000 / + data dfth (2, 49) / -0.03759100000000 / + data pbcq (2, 49) / 0.34258065548557 / + data pbch (2, 49) / -0.34258065548557 / + data hcount (2, 49) / 1.00000000000000 / + data ascale (2, 49) / 1.00000000000000 / + data refcovcn(2, 49) / 0.88657450742441 / + data refcn (2, 49) / 0.88517624327841 / + data refsys (2, 49) / 1 / + data alphaiw(:,2, 49) / & + & 68.5448320, 63.3499550, 52.9158640, 35.1620400, & + & 24.4638730, 18.0151280, 13.9204010, 11.1780650, & + & 9.2513440, 7.8406570, 6.7710770, 5.9359020, & + & 4.7209280, 3.8821540, 3.2690480, 2.8016450, & + & 2.4338840, 1.7877840, 1.3722790, 0.8814810, & + & 0.6120400, 0.3021170, 0.1782190 / +! REF InH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 49) / 0.26652401062014 / + data refh (3, 49) / -0.13326200531007 / + data gffq (3, 49) / 0.21326805205120 / + data gffh (3, 49) / -0.10663402602560 / + data dftq (3, 49) / 0.24762500000000 / + data dfth (3, 49) / -0.12381400000000 / + data pbcq (3, 49) / 0.26652401062014 / + data pbch (3, 49) / -0.13326200531007 / + data hcount (3, 49) / 2.00000000000000 / + data ascale (3, 49) / 1.00000000000000 / + data refcovcn(3, 49) / 1.78348093076281 / + data refcn (3, 49) / 1.79129806658495 / + data refsys (3, 49) / 1 / + data alphaiw(:,3, 49) / & + & 50.7622140, 48.0385490, 43.0567370, 32.8278830, & + & 24.7634540, 19.0651230, 15.0969960, 12.2851460, & + & 10.2375520, 8.7031490, 7.5220080, 6.5906520, & + & 5.2252970, 4.2790840, 3.5880180, 3.0628180, & + & 2.6512680, 1.9334490, 1.4763250, 0.9418740, & + & 0.6513060, 0.3198580, 0.1882630 / +! REF InH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 49) / 0.20507523779438 / + data refh (4, 49) / -0.06835841259813 / + data gffq (4, 49) / 0.34832077850130 / + data gffh (4, 49) / -0.11610692616710 / + data dftq (4, 49) / 0.37119300000000 / + data dfth (4, 49) / -0.12373100000000 / + data pbcq (4, 49) / 0.20507523779438 / + data pbch (4, 49) / -0.06835841259813 / + data hcount (4, 49) / 3.00000000000000 / + data ascale (4, 49) / 1.00000000000000 / + data refcovcn(4, 49) / 2.70147195305915 / + data refcn (4, 49) / 2.74682510535446 / + data refsys (4, 49) / 1 / + data alphaiw(:,4, 49) / & + & 41.1871070, 40.4130170, 38.2892500, 31.9210850, & + & 25.4481130, 20.2225040, 16.3010840, 13.3954500, & + & 11.2196820, 9.5597380, 8.2670060, 7.2399920, & + & 5.7255130, 4.6728770, 3.9045910, 3.3221260, & + & 2.8671790, 2.0782430, 1.5798240, 1.0020180, & + & 0.6904450, 0.3375630, 0.1982910 / + data refn(49) / 4 / +! REF Sn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 50) / -0.00000000000002 / + data refh (1, 50) / 0.00000000000000 / + data gffq (1, 50) / 0.00000000000000 / + data gffh (1, 50) / 0.00000000000000 / + data dftq (1, 50) / -0.00000000000002 / + data dfth (1, 50) / 0.00000000000000 / + data pbcq (1, 50) / -0.00000000000002 / + data pbch (1, 50) / 0.00000000000000 / + data hcount (1, 50) / 0.00000000000000 / + data ascale (1, 50) / 1.00000000000000 / + data refcovcn(1, 50) / 0.00000000000000 / + data refcn (1, 50) / 0.00000000000000 / + data refsys (1, 50) / 1 / + data alphaiw(:,1, 50) / & + & 57.3040270, 54.4476260, 47.7957070, 33.6841460, & + & 23.7376670, 17.3960520, 13.3024310, 10.5620400, & + & 8.6525610, 7.2708170, 6.2366020, 5.4393040, & + & 4.2988630, 3.5266460, 2.9701000, 2.5497820, & + & 2.2208960, 1.6446800, 1.2728700, 0.8288590, & + & 0.5812410, 0.2912600, 0.1732200 / +! REF SnH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 50) / 0.11709040355612 / + data refh (2, 50) / -0.11709040355611 / + data gffq (2, 50) / 0.01043386694409 / + data gffh (2, 50) / -0.01043386694409 / + data dftq (2, 50) / 0.12898600000000 / + data dfth (2, 50) / -0.12898400000000 / + data pbcq (2, 50) / 0.11709040355612 / + data pbch (2, 50) / -0.11709040355611 / + data hcount (2, 50) / 1.00000000000000 / + data ascale (2, 50) / 1.00000000000000 / + data refcovcn(2, 50) / 0.90003831659603 / + data refcn (2, 50) / 0.86524686508693 / + data refsys (2, 50) / 1 / + data alphaiw(:,2, 50) / & + & 53.7298320, 51.4329790, 46.0716700, 34.2024090, & + & 25.1302790, 18.9316540, 14.7246270, 11.8066270, & + & 9.7217990, 8.1863100, 7.0228060, 6.1183050, & + & 4.8155710, 3.9303330, 3.2929680, 2.8132790, & + & 2.4396930, 1.7907330, 1.3769680, 0.8891430, & + & 0.6203820, 0.3088870, 0.1831710 / +! REF SnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 50) / 0.20024051476081 / + data refh (3, 50) / -0.10012025738040 / + data gffq (3, 50) / 0.01739304427273 / + data gffh (3, 50) / -0.00869652213637 / + data dftq (3, 50) / 0.08512300000000 / + data dfth (3, 50) / -0.04256400000000 / + data pbcq (3, 50) / 0.20024051476081 / + data pbch (3, 50) / -0.10012025738040 / + data hcount (3, 50) / 2.00000000000000 / + data ascale (3, 50) / 1.00000000000000 / + data refcovcn(3, 50) / 1.84510601734520 / + data refcn (3, 50) / 1.81710556404413 / + data refsys (3, 50) / 1 / + data alphaiw(:,3, 50) / & + & 53.3912050, 51.4589370, 46.7536920, 35.7231120, & + & 26.8682930, 20.5832790, 16.1845180, 13.0610500, & + & 10.7905050, 9.0973330, 7.8031170, 6.7910320, & + & 5.3263460, 4.3288220, 3.6113910, 3.0730140, & + & 2.6553170, 1.9347190, 1.4797110, 0.9488200, & + & 0.6592330, 0.3264620, 0.1931150 / +! REF SnH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 50) / 0.07115564009502 / + data refh (4, 50) / -0.02371854669834 / + data gffq (4, 50) / 0.01628297315884 / + data gffh (4, 50) / -0.00542765771961 / + data dftq (4, 50) / 0.19655800000000 / + data dfth (4, 50) / -0.06551966666667 / + data pbcq (4, 50) / 0.07115564009502 / + data pbch (4, 50) / -0.02371854669834 / + data hcount (4, 50) / 3.00000000000000 / + data ascale (4, 50) / 1.00000000000000 / + data refcovcn(4, 50) / 2.76781424671966 / + data refcn (4, 50) / 2.72601148786274 / + data refsys (4, 50) / 1 / + data alphaiw(:,4, 50) / & + & 48.1721000, 46.9654470, 43.8406630, 35.4940690, & + & 27.7965480, 21.8303470, 17.4239690, 14.1866160, & + & 11.7798410, 9.9575870, 8.5500830, 7.4414740, & + & 5.8269560, 4.7227970, 3.9280720, 3.3323920, & + & 2.8712630, 2.0794750, 1.5831290, 1.0088640, & + & 0.6982730, 0.3440760, 0.2030650 / +! REF SnH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 50) / 0.02040017976503 / + data refh (5, 50) / -0.00510004494126 / + data gffq (5, 50) / 0.01092765131631 / + data gffh (5, 50) / -0.00273191282908 / + data dftq (5, 50) / 0.26602400000000 / + data dfth (5, 50) / -0.06650775000000 / + data pbcq (5, 50) / 0.02040017976503 / + data pbch (5, 50) / -0.00510004494126 / + data hcount (5, 50) / 4.00000000000000 / + data ascale (5, 50) / 1.00000000000000 / + data refcovcn(5, 50) / 3.70093651404814 / + data refcn (5, 50) / 3.65926356859704 / + data refsys (5, 50) / 1 / + data alphaiw(:,5, 50) / & + & 44.3809730, 43.6657010, 41.6751380, 35.4583760, & + & 28.7575380, 23.0706960, 18.6492860, 15.2988620, & + & 12.7583260, 10.8093490, 9.2904440, 8.0867420, & + & 6.3242650, 5.1145440, 4.2431700, 3.5905930, & + & 3.0863030, 2.2237000, 1.6862000, 1.0687380, & + & 0.7372220, 0.3616620, 0.2130010 / + data refn(50) / 5 / +! REF Sb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 51) / -0.00000000000000 / + data refh (1, 51) / 0.00000000000000 / + data gffq (1, 51) / 0.00000000000000 / + data gffh (1, 51) / 0.00000000000000 / + data dftq (1, 51) / -0.00000000000000 / + data dfth (1, 51) / 0.00000000000000 / + data pbcq (1, 51) / -0.00000000000000 / + data pbch (1, 51) / 0.00000000000000 / + data hcount (1, 51) / 0.00000000000000 / + data ascale (1, 51) / 1.00000000000000 / + data refcovcn(1, 51) / 0.00000000000000 / + data refcn (1, 51) / 0.00000000000000 / + data refsys (1, 51) / 1 / + data alphaiw(:,1, 51) / & + & 44.8358450, 43.5130560, 40.0926450, 31.1774780, & + & 23.4511520, 17.8471750, 13.9239600, 11.1566290, & + & 9.1627500, 7.6898730, 6.5744680, 5.7098380, & + & 4.4725460, 3.6404470, 3.0472370, 2.6044190, & + & 2.2616350, 1.6693460, 1.2920700, 0.8442200, & + & 0.5942970, 0.2999110, 0.1791200 / +! REF SbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 51) / 0.11698708932495 / + data refh (2, 51) / -0.11698708932494 / + data gffq (2, 51) / 0.00806872265975 / + data gffh (2, 51) / -0.00806872265975 / + data dftq (2, 51) / 0.05481200000000 / + data dfth (2, 51) / -0.05481000000000 / + data pbcq (2, 51) / 0.11698708932495 / + data pbch (2, 51) / -0.11698708932494 / + data hcount (2, 51) / 1.00000000000000 / + data ascale (2, 51) / 1.00000000000000 / + data refcovcn(2, 51) / 0.93491838689194 / + data refcn (2, 51) / 0.90788074666234 / + data refsys (2, 51) / 1 / + data alphaiw(:,2, 51) / & + & 45.9916410, 44.7450290, 41.5208600, 32.9820310, & + & 25.3160810, 19.5590470, 15.4150740, 12.4297230, & + & 10.2444980, 8.6111660, 7.3634730, 6.3902070, & + & 4.9895020, 4.0440290, 3.3698710, 2.8676280, & + & 2.4801170, 1.8150710, 1.3958700, 0.9043070, & + & 0.6333220, 0.3175040, 0.1890550 / +! REF SbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 51) / 0.18479851760471 / + data refh (3, 51) / -0.09239925880235 / + data gffq (3, 51) / 0.00775205868040 / + data gffh (3, 51) / -0.00387602934020 / + data dftq (3, 51) / 0.09655800000000 / + data dfth (3, 51) / -0.04828200000000 / + data pbcq (3, 51) / 0.18479851760471 / + data pbch (3, 51) / -0.09239925880235 / + data hcount (3, 51) / 2.00000000000000 / + data ascale (3, 51) / 1.00000000000000 / + data refcovcn(3, 51) / 1.87215177906141 / + data refcn (3, 51) / 1.82098244290343 / + data refsys (3, 51) / 1 / + data alphaiw(:,3, 51) / & + & 46.6496880, 45.5197710, 42.5927060, 34.6039430, & + & 27.0775160, 21.2059700, 16.8636310, 13.6742900, & + & 11.3067400, 9.5188430, 8.1427680, 7.0635060, & + & 5.5024820, 4.4452150, 3.6909720, 3.1298080, & + & 2.6978790, 1.9604550, 1.4994800, 0.9643160, & + & 0.6723070, 0.3350840, 0.1989840 / +! REF SbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 51) / 0.23470995271879 / + data refh (4, 51) / -0.07823665090626 / + data gffq (4, 51) / 0.00168241486479 / + data gffh (4, 51) / -0.00056080495493 / + data dftq (4, 51) / 0.12434700000000 / + data dfth (4, 51) / -0.04144666666667 / + data pbcq (4, 51) / 0.23470995271879 / + data pbch (4, 51) / -0.07823665090626 / + data hcount (4, 51) / 3.00000000000000 / + data ascale (4, 51) / 1.00000000000000 / + data refcovcn(4, 51) / 2.81114801552867 / + data refcn (4, 51) / 2.73819892332714 / + data refsys (4, 51) / 1 / + data alphaiw(:,4, 51) / & + & 46.7552750, 45.8323020, 43.3346180, 36.0394380, & + & 28.7272660, 22.7845200, 18.2688140, 14.8903330, & + & 12.3496050, 10.4129670, 8.9123290, 7.7296420, & + & 6.0113260, 4.8438310, 4.0103740, 3.3908020, & + & 2.9147740, 2.1053690, 1.6027900, 1.0241710, & + & 0.7112070, 0.3526470, 0.2089120 / + data refn(51) / 4 / +! REF Te - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 52) / -0.00000000000003 / + data refh (1, 52) / 0.00000000000000 / + data gffq (1, 52) / 0.00000000000000 / + data gffh (1, 52) / 0.00000000000000 / + data dftq (1, 52) / -0.00000000000003 / + data dfth (1, 52) / 0.00000000000000 / + data pbcq (1, 52) / -0.00000000000003 / + data pbch (1, 52) / 0.00000000000000 / + data hcount (1, 52) / 0.00000000000000 / + data ascale (1, 52) / 1.00000000000000 / + data refcovcn(1, 52) / 0.00000000000000 / + data refcn (1, 52) / 0.00000000000000 / + data refsys (1, 52) / 1 / + data alphaiw(:,1, 52) / & + & 38.7558670, 37.8891050, 35.5765770, 29.0541470, & + & 22.7985480, 17.8842260, 14.2354170, 11.5477160, & + & 9.5486370, 8.0375580, 6.8745420, 5.9631130, & + & 4.6477480, 3.7603970, 3.1299390, 2.6624490, & + & 2.3034360, 1.6910060, 1.3067460, 0.8554460, & + & 0.6045040, 0.3075880, 0.1846460 / +! REF TeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 52) / -0.00520369699072 / + data refh (2, 52) / 0.00520369699070 / + data gffq (2, 52) / 0.00587536894620 / + data gffh (2, 52) / -0.00587536894620 / + data dftq (2, 52) / -0.01560200000000 / + data dfth (2, 52) / 0.01560400000000 / + data pbcq (2, 52) / -0.00520369699072 / + data pbch (2, 52) / 0.00520369699070 / + data hcount (2, 52) / 1.00000000000000 / + data ascale (2, 52) / 1.00000000000000 / + data refcovcn(2, 52) / 0.94800646544307 / + data refcn (2, 52) / 0.92201737539140 / + data refsys (2, 52) / 1 / + data alphaiw(:,2, 52) / & + & 41.2800660, 40.4036870, 38.0648030, 31.4147320, & + & 24.9165410, 19.7095440, 15.7789570, 12.8463230, & + & 10.6436490, 8.9662810, 7.6680330, 6.6463830, & + & 5.1661270, 4.1647840, 3.4530650, 2.9259730, & + & 2.5221220, 1.8367870, 1.4105310, 0.9154730, & + & 0.6434690, 0.3251430, 0.1945560 / +! REF TeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 52) / -0.00151930752838 / + data refh (3, 52) / 0.00075965376419 / + data gffq (3, 52) / 0.00242563253146 / + data gffh (3, 52) / -0.00121281626573 / + data dftq (3, 52) / -0.03860500000000 / + data dfth (3, 52) / 0.01930100000000 / + data pbcq (3, 52) / -0.00151930752838 / + data pbch (3, 52) / 0.00075965376419 / + data hcount (3, 52) / 2.00000000000000 / + data ascale (3, 52) / 1.00000000000000 / + data refcovcn(3, 52) / 1.89753805559430 / + data refcn (3, 52) / 1.84790600202640 / + data refsys (3, 52) / 1 / + data alphaiw(:,3, 52) / & + & 43.3767540, 42.5220370, 40.2233370, 33.5679210, & + & 26.9051580, 21.4529440, 17.2695530, 14.1098870, & + & 11.7148730, 9.8784450, 8.4497140, 7.3210330, & + & 5.6796140, 4.5661840, 3.7742540, 3.1881760, & + & 2.7398680, 1.9821020, 1.5140480, 0.9753820, & + & 0.6823680, 0.3426700, 0.2044490 / + data refn(52) / 3 / +! REF I - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 53) / -0.00000000000002 / + data refh (1, 53) / 0.00000000000000 / + data gffq (1, 53) / 0.00000000000000 / + data gffh (1, 53) / 0.00000000000000 / + data dftq (1, 53) / -0.00000000000002 / + data dfth (1, 53) / 0.00000000000000 / + data pbcq (1, 53) / -0.00000000000002 / + data pbch (1, 53) / 0.00000000000000 / + data hcount (1, 53) / 0.00000000000000 / + data ascale (1, 53) / 1.00000000000000 / + data refcovcn(1, 53) / 0.00000000000000 / + data refcn (1, 53) / 0.00000000000000 / + data refsys (1, 53) / 1 / + data alphaiw(:,1, 53) / & + & 32.5364480, 32.0135530, 30.5701660, 26.1371840, & + & 21.4024280, 17.3505230, 14.1439250, 11.6664030, & + & 9.7557500, 8.2712240, 7.1046010, 6.1759850, & + & 4.8153900, 3.8867100, 3.2241390, 2.7330620, & + & 2.3571070, 1.7206990, 1.3260350, 0.8674990, & + & 0.6140980, 0.3141040, 0.1892860 / +! REF IH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 53) / -0.18609229986073 / + data refh (2, 53) / 0.18609229986073 / + data gffq (2, 53) / -0.04533167587181 / + data gffh (2, 53) / 0.04533167587181 / + data dftq (2, 53) / -0.07928000000000 / + data dfth (2, 53) / 0.07928200000000 / + data pbcq (2, 53) / -0.18609229986073 / + data pbch (2, 53) / 0.18609229986073 / + data hcount (2, 53) / 1.00000000000000 / + data ascale (2, 53) / 1.00000000000000 / + data refcovcn(2, 53) / 0.91180512496551 / + data refcn (2, 53) / 0.97321191840778 / + data refsys (2, 53) / 1 / + data alphaiw(:,2, 53) / & + & 35.5939760, 35.0391840, 33.5058920, 28.7725970, & + & 23.6664920, 19.2510560, 15.7268020, 12.9864250, & + & 10.8631350, 9.2076450, 7.9032670, 6.8629800, & + & 5.3359890, 4.2925500, 3.5482480, 2.9972560, & + & 2.5762480, 1.8666410, 1.4298640, 0.9275130, & + & 0.6530570, 0.3316710, 0.1992050 / + data refn(53) / 2 / +! REF 1e - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 54) / -0.00000000000000 / + data refh (1, 54) / 0.00000000000000 / + data gffq (1, 54) / 0.00000000000000 / + data gffh (1, 54) / 0.00000000000000 / + data dftq (1, 54) / -0.00000000000000 / + data dfth (1, 54) / 0.00000000000000 / + data pbcq (1, 54) / -0.00000000000000 / + data pbch (1, 54) / 0.00000000000000 / + data hcount (1, 54) / 0.00000000000000 / + data ascale (1, 54) / 1.00000000000000 / + data refcovcn(1, 54) / 0.00000000000000 / + data refcn (1, 54) / 0.00000000000000 / + data refsys (1, 54) / 1 / + data alphaiw(:,1, 54) / & + & 27.3277050, 27.0110760, 26.1157860, 23.1734500, & + & 19.7140260, 16.4952160, 13.7782840, 11.5745650, & + & 9.8106950, 8.3998660, 7.2654260, 6.3458240, & + & 4.9718440, 4.0169210, 3.3286250, 2.8159860, & + & 2.4230090, 1.7595470, 1.3513270, 0.8819580, & + & 0.6246870, 0.3206970, 0.1938380 / + data refn(54) / 1 / +! REF Cs - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 55) / 0.00000000000000 / + data refh (1, 55) / 0.00000000000000 / + data gffq (1, 55) / 0.00000000000000 / + data gffh (1, 55) / 0.00000000000000 / + data dftq (1, 55) / 0.00000000000000 / + data dfth (1, 55) / 0.00000000000000 / + data pbcq (1, 55) / 0.00000000000000 / + data pbch (1, 55) / 0.00000000000000 / + data hcount (1, 55) / 0.00000000000000 / + data ascale (1, 55) / 1.00000000000000 / + data refcovcn(1, 55) / 0.00000000000000 / + data refcn (1, 55) / 0.00000000000000 / + data refsys (1, 55) / 1 / + data alphaiw(:,1, 55) / & + & 537.0897540, 251.2031120, 104.6716850, 40.1908390, & + & 24.9381150, 18.3967650, 14.5779860, 11.9651660, & + & 10.0264350, 8.5234170, 7.3270290, 6.3574360, & + & 4.8990430, 3.8742590, 3.1301840, 2.5751510, & + & 2.1515440, 1.4501300, 1.0384390, 0.6036570, & + & 0.3927120, 0.1776630, 0.1006850 / +! REF CsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 55) / 0.44073695717098 / + data refh (2, 55) / -0.44073695717098 / + data gffq (2, 55) / 0.16053023734475 / + data gffh (2, 55) / -0.16053023734475 / + data dftq (2, 55) / 0.44691000000000 / + data dfth (2, 55) / -0.44691400000000 / + data pbcq (2, 55) / 0.44073695717098 / + data pbch (2, 55) / -0.44073695717098 / + data hcount (2, 55) / 1.00000000000000 / + data ascale (2, 55) / 1.00000000000000 / + data refcovcn(2, 55) / 0.78052808600542 / + data refcn (2, 55) / 0.94924295683713 / + data refsys (2, 55) / 1 / + data alphaiw(:,2, 55) / & + & 65.7018290, 59.8918430, 49.3703130, 33.8726930, & + & 25.2509890, 19.8576040, 16.1061580, 13.3278610, & + & 11.1931740, 9.5136360, 8.1692610, 7.0782580, & + & 5.4392600, 4.2914390, 3.4609450, 2.8433200, & + & 2.3731020, 1.5968080, 1.1424900, 0.6636650, & + & 0.4316520, 0.1952610, 0.1106580 / + data refn(55) / 2 / +! REF Ba - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 56) / 0.00000000000000 / + data refh (1, 56) / 0.00000000000000 / + data gffq (1, 56) / 0.00000000000000 / + data gffh (1, 56) / 0.00000000000000 / + data dftq (1, 56) / 0.00000000000000 / + data dfth (1, 56) / 0.00000000000000 / + data pbcq (1, 56) / 0.00000000000000 / + data pbch (1, 56) / 0.00000000000000 / + data hcount (1, 56) / 0.00000000000000 / + data ascale (1, 56) / 1.00000000000000 / + data refcovcn(1, 56) / 0.00000000000000 / + data refcn (1, 56) / 0.00000000000000 / + data refsys (1, 56) / 1 / + data alphaiw(:,1, 56) / & + & 288.2408830, 220.1240810, 131.4902760, 55.2586600, & + & 31.5893280, 21.6257080, 16.3339130, 13.0455460, & + & 10.7783530, 9.1050960, 7.8133370, 6.7850620, & + & 5.2566000, 4.1863800, 3.4065330, 2.8211540, & + & 2.3711900, 1.6174560, 1.1682080, 0.6862840, & + & 0.4490360, 0.2044320, 0.1161510 / +! REF BaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 56) / 0.39462698828353 / + data refh (2, 56) / -0.39462698828353 / + data gffq (2, 56) / 0.12627740580431 / + data gffh (2, 56) / -0.12627740580431 / + data dftq (2, 56) / 0.34401400000000 / + data dfth (2, 56) / -0.34401600000000 / + data pbcq (2, 56) / 0.39462698828353 / + data pbch (2, 56) / -0.39462698828353 / + data hcount (2, 56) / 1.00000000000000 / + data ascale (2, 56) / 1.00000000000000 / + data refcovcn(2, 56) / 0.78420602551830 / + data refcn (2, 56) / 0.91846540264078 / + data refsys (2, 56) / 1 / + data alphaiw(:,2, 56) / & + & 309.5716070, 175.3545830, 94.6066250, 46.0830780, & + & 30.0147260, 22.0684410, 17.2886740, 14.0639130, & + & 11.7253160, 9.9472460, 8.5510400, 7.4290820, & + & 5.7511370, 4.5735640, 3.7161310, 3.0735940, & + & 2.5806020, 1.7570230, 1.2676610, 0.7440160, & + & 0.4866820, 0.2215860, 0.1259200 / +! REF BaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 56) / 0.56717781846804 / + data refh (3, 56) / -0.28358890923402 / + data gffq (3, 56) / 0.15807413530031 / + data gffh (3, 56) / -0.07903706765016 / + data dftq (3, 56) / 0.80245000000000 / + data dfth (3, 56) / -0.40123000000000 / + data pbcq (3, 56) / 0.56717781846804 / + data pbch (3, 56) / -0.28358890923402 / + data hcount (3, 56) / 2.00000000000000 / + data ascale (3, 56) / 1.00000000000000 / + data refcovcn(3, 56) / 1.47824408016031 / + data refcn (3, 56) / 1.65137179764459 / + data refsys (3, 56) / 1 / + data alphaiw(:,3, 56) / & + & 66.9605790, 63.0034800, 54.8221920, 39.7272000, & + & 29.6372990, 23.0260300, 18.4860590, 15.2106190, & + & 12.7502140, 10.8439290, 9.3316440, 8.1096160, & + & 6.2753070, 4.9860280, 4.0475020, 3.3448150, & + & 2.8062400, 1.9080120, 1.3753850, 0.8064740, & + & 0.5272920, 0.2399460, 0.1363100 / + data refn(56) / 3 / +! REF La - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 57) / -0.00000000016425 / + data refh (1, 57) / 0.00000000000000 / + data gffq (1, 57) / 0.00000000000000 / + data gffh (1, 57) / 0.00000000000000 / + data dftq (1, 57) / -0.00000000016425 / + data dfth (1, 57) / 0.00000000000000 / + data pbcq (1, 57) / -0.00000000016425 / + data pbch (1, 57) / 0.00000000000000 / + data hcount (1, 57) / 0.00000000000000 / + data ascale (1, 57) / 1.00000000000000 / + data refcovcn(1, 57) / 0.00000000000000 / + data refcn (1, 57) / 0.00000000000000 / + data refsys (1, 57) / 1 / + data alphaiw(:,1, 57) / & + & 215.8140220, 176.8449270, 118.3158760, 56.5506640, & + & 33.7025040, 23.2152200, 17.4335570, 13.8111350, & + & 11.3289880, 9.5173300, 8.1343090, 7.0437020, & + & 5.4382140, 4.3231050, 3.5139470, 2.9079640, & + & 2.4428210, 1.6648090, 1.2017740, 0.7056550, & + & 0.4616280, 0.2101180, 0.1193250 / +! REF LaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 57) / 0.14182817636967 / + data refh (2, 57) / -0.07091408859970 / + data gffq (2, 57) / 0.21271899325812 / + data gffh (2, 57) / -0.10635949662906 / + data dftq (2, 57) / 0.59641000000000 / + data dfth (2, 57) / -0.29819600000000 / + data pbcq (2, 57) / 0.14182817636967 / + data pbch (2, 57) / -0.07091408859970 / + data hcount (2, 57) / 2.00000000000000 / + data ascale (2, 57) / 1.00000000000000 / + data refcovcn(2, 57) / 1.60361663331513 / + data refcn (2, 57) / 1.79031562562813 / + data refsys (2, 57) / 1 / + data alphaiw(:,2, 57) / & + & 174.1703670, 109.8104790, 78.4184010, 48.3320410, & + & 33.8987960, 25.4468050, 19.9742230, 16.1822840, & + & 13.4194490, 11.3279880, 9.6974550, 8.3967050, & + & 6.4683870, 5.1269150, 4.1557730, 3.4309420, & + & 2.8764740, 1.9535170, 1.4072110, 0.8245040, & + & 0.5388600, 0.2450480, 0.1391110 / +! REF LaH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 57) / 0.61948899838238 / + data refh (3, 57) / -0.20649633279413 / + data gffq (3, 57) / 0.32308070156111 / + data gffh (3, 57) / -0.10769356718704 / + data dftq (3, 57) / 0.90461800000000 / + data dfth (3, 57) / -0.30154533333333 / + data pbcq (3, 57) / 0.61948899838238 / + data pbch (3, 57) / -0.20649633279413 / + data hcount (3, 57) / 3.00000000000000 / + data ascale (3, 57) / 1.00000000000000 / + data refcovcn(3, 57) / 2.41497339799840 / + data refcn (3, 57) / 2.70843250364611 / + data refsys (3, 57) / 1 / + data alphaiw(:,3, 57) / & + & 66.6599540, 64.3784460, 58.7168170, 45.1581050, & + & 34.3061210, 26.6622110, 21.2769290, 17.3778510, & + & 14.4673110, 12.2338560, 10.4793230, 9.0738430, & + & 6.9849920, 5.5308960, 4.4789930, 3.6947640, & + & 3.0955470, 2.0997350, 1.5114130, 0.8848790, & + & 0.5781220, 0.2628230, 0.1491850 / + data refn(57) / 3 / +! REF CeH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 58) / 0.54768319339154 / + data refh (1, 58) / -0.18256106446385 / + data gffq (1, 58) / 0.24164545208978 / + data gffh (1, 58) / -0.08054848402993 / + data dftq (1, 58) / 0.54768319339154 / + data dfth (1, 58) / -0.18256106446385 / + data pbcq (1, 58) / 0.54768319339154 / + data pbch (1, 58) / -0.18256106446385 / + data hcount (1, 58) / 3.00000000000000 / + data ascale (1, 58) / 1.00000000000000 / + data refcovcn(1, 58) / 2.32425864554012 / + data refcn (1, 58) / 2.51515212532000 / + data refsys (1, 58) / 1 / + data alphaiw(:,1, 58) / & + & 63.1803350, 60.8655150, 55.6077000, 42.9730420, & + & 32.8160560, 25.6410650, 20.5717660, 16.8914020, & + & 14.1378050, 12.0210120, 10.3558470, 9.0204850, & + & 7.0330480, 5.6466750, 4.6410990, 3.8887730, & + & 3.3113370, 2.3420650, 1.7576480, 1.1111050, & + & 0.7737220, 0.3918750, 0.2365100 / + data refn(58) / 1 / +! REF Pr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 59) / -0.00000000020362 / + data refh (1, 59) / 0.00000000000000 / + data gffq (1, 59) / 0.00000000000000 / + data gffh (1, 59) / 0.00000000000000 / + data dftq (1, 59) / -0.00000000020362 / + data dfth (1, 59) / 0.00000000000000 / + data pbcq (1, 59) / -0.00000000020362 / + data pbch (1, 59) / 0.00000000000000 / + data hcount (1, 59) / 0.00000000000000 / + data ascale (1, 59) / 1.00000000000000 / + data refcovcn(1, 59) / 0.00000000000000 / + data refcn (1, 59) / 0.00000000000000 / + data refsys (1, 59) / 1 / + data alphaiw(:,1, 59) / & + & 253.6075830, 185.3478080, 117.3131200, 51.4986990, & + & 29.5194860, 20.1469030, 15.2121030, 12.1925180, & + & 10.1406100, 8.6417550, 7.4910100, 6.5762820, & + & 5.2119620, 4.2469660, 3.5345800, 2.9924220, & + & 2.5699090, 1.8461480, 1.3998220, 0.8963550, & + & 0.6292150, 0.3225380, 0.1960510 / +! REF PrH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 59) / 0.56091540399660 / + data refh (2, 59) / -0.18697180133220 / + data gffq (2, 59) / 0.36107346108318 / + data gffh (2, 59) / -0.12035782036106 / + data dftq (2, 59) / 0.87928200000000 / + data dfth (2, 59) / -0.29309766666667 / + data pbcq (2, 59) / 0.56091540399660 / + data pbch (2, 59) / -0.18697180133220 / + data hcount (2, 59) / 3.00000000000000 / + data ascale (2, 59) / 1.00000000000000 / + data refcovcn(2, 59) / 2.44720397935902 / + data refcn (2, 59) / 2.76364918483924 / + data refsys (2, 59) / 1 / + data alphaiw(:,2, 59) / & + & 61.2373490, 58.9335430, 53.9743400, 41.9343430, & + & 32.1281250, 25.1481370, 20.2000000, 16.6031610, & + & 13.9109010, 11.8406070, 10.2112030, 8.9035100, & + & 6.9541880, 5.5908190, 4.5991840, 3.8553720, & + & 3.2832050, 2.3202580, 1.7385060, 1.0952390, & + & 0.7607110, 0.3842190, 0.2318250 / + data refn(59) / 2 / +! REF Nd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 60) / -0.00000000017477 / + data refh (1, 60) / 0.00000000000000 / + data gffq (1, 60) / 0.00000000000000 / + data gffh (1, 60) / 0.00000000000000 / + data dftq (1, 60) / -0.00000000017477 / + data dfth (1, 60) / 0.00000000000000 / + data pbcq (1, 60) / -0.00000000017477 / + data pbch (1, 60) / 0.00000000000000 / + data hcount (1, 60) / 0.00000000000000 / + data ascale (1, 60) / 1.00000000000000 / + data refcovcn(1, 60) / 0.00000000000000 / + data refcn (1, 60) / 0.00000000000000 / + data refsys (1, 60) / 1 / + data alphaiw(:,1, 60) / & + & 224.5762180, 179.2684400, 114.5509860, 50.7711900, & + & 29.0959830, 19.8086410, 14.9251210, 11.9483050, & + & 9.9338740, 8.4673600, 7.3439400, 6.4519280, & + & 5.1215350, 4.1790220, 3.4814770, 2.9491840, & + & 2.5333290, 1.8187150, 1.3768350, 0.8783290, & + & 0.6146620, 0.3138300, 0.1905480 / +! REF NdH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 60) / 0.57175807814198 / + data refh (2, 60) / -0.19058602604733 / + data gffq (2, 60) / 0.36710780799254 / + data gffh (2, 60) / -0.12236926933085 / + data dftq (2, 60) / 0.87300100000000 / + data dfth (2, 60) / -0.29100533333333 / + data pbcq (2, 60) / 0.57175807814198 / + data pbch (2, 60) / -0.19058602604733 / + data hcount (2, 60) / 3.00000000000000 / + data ascale (2, 60) / 1.00000000000000 / + data refcovcn(2, 60) / 2.45362072732413 / + data refcn (2, 60) / 2.77108534678796 / + data refsys (2, 60) / 1 / + data alphaiw(:,2, 60) / & + & 59.8908920, 57.8663720, 53.0214580, 41.2308960, & + & 31.6026170, 24.7396280, 19.8738380, 16.3389450, & + & 13.6950980, 11.6632880, 10.0646540, 8.7815920, & + & 6.8677690, 5.5271730, 4.5502380, 3.8160260, & + & 3.2502340, 2.2958240, 1.7180490, 1.0790660, & + & 0.7475530, 0.3762800, 0.2268030 / + data refn(60) / 2 / +! REF Pm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 61) / -0.00000000061343 / + data refh (1, 61) / 0.00000000000000 / + data gffq (1, 61) / 0.00000000000000 / + data gffh (1, 61) / 0.00000000000000 / + data dftq (1, 61) / -0.00000000061343 / + data dfth (1, 61) / 0.00000000000000 / + data pbcq (1, 61) / -0.00000000061343 / + data pbch (1, 61) / 0.00000000000000 / + data hcount (1, 61) / 0.00000000000000 / + data ascale (1, 61) / 1.00000000000000 / + data refcovcn(1, 61) / 0.00000000000000 / + data refcn (1, 61) / 0.00000000000000 / + data refsys (1, 61) / 1 / + data alphaiw(:,1, 61) / & + & 216.5540280, 174.0685600, 112.0657200, 49.9521540, & + & 28.5964740, 19.4194800, 14.6027420, 11.6781260, & + & 9.7072940, 8.2773840, 7.1844350, 6.3175570, & + & 5.0245550, 4.1068450, 3.4257530, 2.9044660, & + & 2.4960780, 1.7917290, 1.3546830, 0.8610840, & + & 0.6005800, 0.3050960, 0.1848870 / +! REF PmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 61) / 0.57848635292865 / + data refh (2, 61) / -0.19282878430955 / + data gffq (2, 61) / 0.35883965813414 / + data gffh (2, 61) / -0.11961321937805 / + data dftq (2, 61) / 0.88544700000000 / + data dfth (2, 61) / -0.29514800000000 / + data pbcq (2, 61) / 0.57848635292865 / + data pbch (2, 61) / -0.19282878430955 / + data hcount (2, 61) / 3.00000000000000 / + data ascale (2, 61) / 1.00000000000000 / + data refcovcn(2, 61) / 2.45397857922191 / + data refcn (2, 61) / 2.76081366306308 / + data refsys (2, 61) / 1 / + data alphaiw(:,2, 61) / & + & 57.9857080, 56.0520210, 51.4036550, 40.1715870, & + & 30.9043600, 24.2360810, 19.4864830, 16.0303390, & + & 13.4446280, 11.4577250, 9.8945360, 8.6397290, & + & 6.7667310, 5.4526280, 4.4930820, 3.7704490, & + & 3.2125050, 2.2688980, 1.6962120, 1.0622980, & + & 0.7339400, 0.3678790, 0.2213700 / + data refn(61) / 2 / +! REF Sm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 62) / -0.00000000094043 / + data refh (1, 62) / 0.00000000000000 / + data gffq (1, 62) / 0.00000000000000 / + data gffh (1, 62) / 0.00000000000000 / + data dftq (1, 62) / -0.00000000094043 / + data dfth (1, 62) / 0.00000000000000 / + data pbcq (1, 62) / -0.00000000094043 / + data pbch (1, 62) / 0.00000000000000 / + data hcount (1, 62) / 0.00000000000000 / + data ascale (1, 62) / 1.00000000000000 / + data refcovcn(1, 62) / 0.00000000000000 / + data refcn (1, 62) / 0.00000000000000 / + data refsys (1, 62) / 1 / + data alphaiw(:,1, 62) / & + & 209.4821630, 169.3264270, 109.7496270, 49.1677750, & + & 28.1221600, 19.0508730, 14.2954700, 11.4178440, & + & 9.4862320, 8.0895200, 7.0245330, 6.1810260, & + & 4.9234940, 4.0299890, 3.3654240, 2.8555240, & + & 2.4550980, 1.7622060, 1.3308620, 0.8430750, & + & 0.5860700, 0.2961160, 0.1790130 / +! REF SmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 62) / 0.58363882347163 / + data refh (2, 62) / -0.19454627449054 / + data gffq (2, 62) / 0.33996460643588 / + data gffh (2, 62) / -0.11332153547863 / + data dftq (2, 62) / 0.87510600000000 / + data dfth (2, 62) / -0.29170100000000 / + data pbcq (2, 62) / 0.58363882347163 / + data pbch (2, 62) / -0.19454627449054 / + data hcount (2, 62) / 3.00000000000000 / + data ascale (2, 62) / 1.00000000000000 / + data refcovcn(2, 62) / 2.45230861343426 / + data refcn (2, 62) / 2.73491287571059 / + data refsys (2, 62) / 1 / + data alphaiw(:,2, 62) / & + & 60.4975550, 56.8914260, 51.7310830, 40.1100700, & + & 30.7211290, 24.0196790, 19.2720050, 15.8320160, & + & 13.2674100, 11.3021990, 9.7592770, 8.5225050, & + & 6.6783810, 5.3848030, 4.4395640, 3.7268880, & + & 3.1759310, 2.2423610, 1.6746190, 1.0457120, & + & 0.7204260, 0.3593990, 0.2157950 / + data refn(62) / 2 / +! REF Eu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 63) / -0.00000000037221 / + data refh (1, 63) / 0.00000000000000 / + data gffq (1, 63) / 0.00000000000000 / + data gffh (1, 63) / 0.00000000000000 / + data dftq (1, 63) / -0.00000000037221 / + data dfth (1, 63) / 0.00000000000000 / + data pbcq (1, 63) / -0.00000000037221 / + data pbch (1, 63) / 0.00000000000000 / + data hcount (1, 63) / 0.00000000000000 / + data ascale (1, 63) / 1.00000000000000 / + data refcovcn(1, 63) / 0.00000000000000 / + data refcn (1, 63) / 0.00000000000000 / + data refsys (1, 63) / 1 / + data alphaiw(:,1, 63) / & + & 203.2111900, 165.0774090, 107.6941350, 48.4835280, & + & 27.7173710, 18.7379040, 14.0329820, 11.1932480, & + & 9.2933470, 7.9237680, 6.8819260, 6.0580060, & + & 4.8307140, 3.9582910, 3.3084100, 2.8088210, & + & 2.4157350, 1.7336990, 1.3079430, 0.8259450, & + & 0.5723790, 0.2877150, 0.1735300 / +! REF EuH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 63) / 0.14255163990760 / + data refh (2, 63) / -0.07127581995394 / + data gffq (2, 63) / 0.15198797480570 / + data gffh (2, 63) / -0.07599398740285 / + data dftq (2, 63) / 0.65370700000000 / + data dfth (2, 63) / -0.32684400000000 / + data pbcq (2, 63) / 0.14255163990760 / + data pbch (2, 63) / -0.07127581995394 / + data hcount (2, 63) / 2.00000000000000 / + data ascale (2, 63) / 1.00000000000000 / + data refcovcn(2, 63) / 1.53290142230937 / + data refcn (2, 63) / 1.62900927271271 / + data refsys (2, 63) / 1 / + data alphaiw(:,2, 63) / & + & 58.3846820, 55.5074830, 48.9596600, 35.5239180, & + & 26.2422590, 20.2406920, 16.2113610, 13.3691670, & + & 11.2734740, 9.6705860, 8.4080470, 7.3900200, & + & 5.8559040, 4.7635490, 3.9543760, 3.3370760, & + & 2.8551160, 2.0281870, 1.5187450, 0.9491330, & + & 0.6530540, 0.3246600, 0.1946040 / + data refn(63) / 2 / +! REF Gd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 64) / -0.00000000022003 / + data refh (1, 64) / 0.00000000000000 / + data gffq (1, 64) / 0.00000000000000 / + data gffh (1, 64) / 0.00000000000000 / + data dftq (1, 64) / -0.00000000022003 / + data dfth (1, 64) / 0.00000000000000 / + data pbcq (1, 64) / -0.00000000022003 / + data pbch (1, 64) / 0.00000000000000 / + data hcount (1, 64) / 0.00000000000000 / + data ascale (1, 64) / 1.00000000000000 / + data refcovcn(1, 64) / 0.00000000000000 / + data refcn (1, 64) / 0.00000000000000 / + data refsys (1, 64) / 1 / + data alphaiw(:,1, 64) / & + & 141.8420640, 116.8571040, 82.4531150, 42.8638860, & + & 26.4230410, 18.5963810, 14.2465310, 11.5139220, & + & 9.6332520, 8.2500980, 7.1830900, 6.3311290, & + & 5.0514610, 4.1367300, 3.4541820, 2.9295050, & + & 2.5169890, 1.8023770, 1.3572570, 0.8545860, & + & 0.5909780, 0.2962180, 0.1784510 / +! REF GdH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 64) / 0.58503264080304 / + data refh (2, 64) / -0.19501088026768 / + data gffq (2, 64) / 0.28163074611788 / + data gffh (2, 64) / -0.09387691537263 / + data dftq (2, 64) / 0.81693300000000 / + data dfth (2, 64) / -0.27231133333333 / + data pbcq (2, 64) / 0.58503264080304 / + data pbch (2, 64) / -0.19501088026768 / + data hcount (2, 64) / 3.00000000000000 / + data ascale (2, 64) / 1.00000000000000 / + data refcovcn(2, 64) / 2.41616557918827 / + data refcn (2, 64) / 2.62638311571699 / + data refsys (2, 64) / 1 / + data alphaiw(:,2, 64) / & + & 59.9521870, 57.6299620, 52.3452910, 40.4588930, & + & 30.8901980, 24.0499010, 19.2156040, 15.7302290, & + & 13.1464310, 11.1770130, 9.6378050, 8.4085080, & + & 6.5823240, 5.3050770, 4.3727770, 3.6698530, & + & 3.1261280, 2.2035920, 1.6416690, 1.0191840, & + & 0.6982840, 0.3451090, 0.2062760 / + data refn(64) / 2 / +! REF Tb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 65) / -0.00000000017861 / + data refh (1, 65) / 0.00000000000000 / + data gffq (1, 65) / 0.00000000000000 / + data gffh (1, 65) / 0.00000000000000 / + data dftq (1, 65) / -0.00000000017861 / + data dfth (1, 65) / 0.00000000000000 / + data pbcq (1, 65) / -0.00000000017861 / + data pbch (1, 65) / 0.00000000000000 / + data hcount (1, 65) / 0.00000000000000 / + data ascale (1, 65) / 1.00000000000000 / + data refcovcn(1, 65) / 0.00000000000000 / + data refcn (1, 65) / 0.00000000000000 / + data refsys (1, 65) / 1 / + data alphaiw(:,1, 65) / & + & 229.3015960, 148.7572060, 83.8992590, 37.7525280, & + & 23.0411680, 16.4030610, 12.7361960, 10.4183080, & + & 8.8072510, 7.6095540, 6.6757310, 5.9225500, & + & 4.7760310, 3.9431820, 3.3133000, 2.8236490, & + & 2.4350780, 1.7540070, 1.3245690, 0.8351270, & + & 0.5770300, 0.2882710, 0.1732830 / +! REF TbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 65) / 0.60523267434647 / + data refh (2, 65) / -0.20174422478216 / + data gffq (2, 65) / 0.31280960907057 / + data gffh (2, 65) / -0.10426986969019 / + data dftq (2, 65) / 0.89352700000000 / + data dfth (2, 65) / -0.29784333333333 / + data pbcq (2, 65) / 0.60523267434647 / + data pbch (2, 65) / -0.20174422478216 / + data hcount (2, 65) / 3.00000000000000 / + data ascale (2, 65) / 1.00000000000000 / + data refcovcn(2, 65) / 2.44984812487630 / + data refcn (2, 65) / 2.69055794322260 / + data refsys (2, 65) / 1 / + data alphaiw(:,2, 65) / & + & 55.7777620, 53.9540020, 49.4627260, 38.5259830, & + & 29.5462910, 23.1049190, 18.5294200, 15.2134150, & + & 12.7449150, 10.8576310, 9.3793010, 8.1965330, & + & 6.4356150, 5.2004630, 4.2962800, 3.6126080, & + & 3.0823350, 2.1790430, 1.6261760, 1.0110080, & + & 0.6927930, 0.3420770, 0.2042870 / + data refn(65) / 2 / +! REF Dy - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 66) / -0.00000000016756 / + data refh (1, 66) / 0.00000000000000 / + data gffq (1, 66) / 0.00000000000000 / + data gffh (1, 66) / 0.00000000000000 / + data dftq (1, 66) / -0.00000000016756 / + data dfth (1, 66) / 0.00000000000000 / + data pbcq (1, 66) / -0.00000000016756 / + data pbch (1, 66) / 0.00000000000000 / + data hcount (1, 66) / 0.00000000000000 / + data ascale (1, 66) / 1.00000000000000 / + data refcovcn(1, 66) / 0.00000000000000 / + data refcn (1, 66) / 0.00000000000000 / + data refsys (1, 66) / 1 / + data alphaiw(:,1, 66) / & + & 232.4656730, 135.1836000, 80.1286950, 37.7486970, & + & 23.2434510, 16.5330840, 12.7969630, 10.4341740, & + & 8.7966470, 7.5842480, 6.6428660, 5.8863450, & + & 4.7393580, 3.9091410, 3.2824410, 2.7957150, & + & 2.4096230, 1.7330220, 1.3064720, 0.8207680, & + & 0.5653110, 0.2809900, 0.1685370 / +! REF DyH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 66) / 0.61019768509629 / + data refh (2, 66) / -0.20339922836543 / + data gffq (2, 66) / 0.30072330587672 / + data gffh (2, 66) / -0.10024110195891 / + data dftq (2, 66) / 0.87225900000000 / + data dfth (2, 66) / -0.29075266666667 / + data pbcq (2, 66) / 0.61019768509629 / + data pbch (2, 66) / -0.20339922836543 / + data hcount (2, 66) / 3.00000000000000 / + data ascale (2, 66) / 1.00000000000000 / + data refcovcn(2, 66) / 2.44352467785446 / + data refcn (2, 66) / 2.66758298226453 / + data refsys (2, 66) / 1 / + data alphaiw(:,2, 66) / & + & 60.4090430, 55.9872550, 50.3819660, 38.5219880, & + & 29.3573150, 22.8882210, 18.3247830, 15.0311820, & + & 12.5861420, 10.7203330, 9.2606660, 8.0937380, & + & 6.3571910, 5.1389330, 4.2464670, 3.5710020, & + & 3.0465710, 2.1519680, 1.6036830, 0.9935670, & + & 0.6786190, 0.3332680, 0.1985350 / + data refn(66) / 2 / +! REF Ho - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 67) / -0.00000000016532 / + data refh (1, 67) / 0.00000000000000 / + data gffq (1, 67) / 0.00000000000000 / + data gffh (1, 67) / 0.00000000000000 / + data dftq (1, 67) / -0.00000000016532 / + data dfth (1, 67) / 0.00000000000000 / + data pbcq (1, 67) / -0.00000000016532 / + data pbch (1, 67) / 0.00000000000000 / + data hcount (1, 67) / 0.00000000000000 / + data ascale (1, 67) / 1.00000000000000 / + data refcovcn(1, 67) / 0.00000000000000 / + data refcn (1, 67) / 0.00000000000000 / + data refsys (1, 67) / 1 / + data alphaiw(:,1, 67) / & + & 174.3579710, 145.3475730, 98.3386140, 45.6653390, & + & 26.1535730, 17.5697070, 13.0686310, 10.3734350, & + & 8.5909150, 7.3206360, 6.3633450, 5.6111750, & + & 4.4954000, 3.7014620, 3.1066380, 2.6458480, & + & 2.2803750, 1.6387150, 1.2329370, 0.7701030, & + & 0.5271880, 0.2591200, 0.1545480 / +! REF HoH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 67) / 0.62162972051514 / + data refh (2, 67) / -0.20720990683838 / + data gffq (2, 67) / 0.33173814919346 / + data gffh (2, 67) / -0.11057938306449 / + data dftq (2, 67) / 0.90057300000000 / + data dfth (2, 67) / -0.30018866666667 / + data pbcq (2, 67) / 0.62162972051514 / + data pbch (2, 67) / -0.20720990683838 / + data hcount (2, 67) / 3.00000000000000 / + data ascale (2, 67) / 1.00000000000000 / + data refcovcn(2, 67) / 2.47078283704714 / + data refcn (2, 67) / 2.72243538452085 / + data refsys (2, 67) / 1 / + data alphaiw(:,2, 67) / & + & 52.4790850, 50.9455980, 47.0541390, 37.1641820, & + & 28.6862320, 22.4764090, 18.0300540, 14.8000680, & + & 12.3955370, 10.5586820, 9.1212810, 7.9722170, & + & 6.2625620, 5.0632080, 4.1843110, 3.5187310, & + & 3.0016100, 2.1184470, 1.5764470, 0.9730470, & + & 0.6620460, 0.3227820, 0.1915480 / + data refn(67) / 2 / +! REF Er - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 68) / -0.00000000016453 / + data refh (1, 68) / 0.00000000000000 / + data gffq (1, 68) / 0.00000000000000 / + data gffh (1, 68) / 0.00000000000000 / + data dftq (1, 68) / -0.00000000016453 / + data dfth (1, 68) / 0.00000000000000 / + data pbcq (1, 68) / -0.00000000016453 / + data pbch (1, 68) / 0.00000000000000 / + data hcount (1, 68) / 0.00000000000000 / + data ascale (1, 68) / 1.00000000000000 / + data refcovcn(1, 68) / 0.00000000000000 / + data refcn (1, 68) / 0.00000000000000 / + data refsys (1, 68) / 1 / + data alphaiw(:,1, 68) / & + & 169.5086700, 141.8311300, 96.4854630, 44.9898390, & + & 25.7372660, 17.2457070, 12.7960440, 10.1383860, & + & 8.3867110, 7.1428030, 6.2082610, 5.4756830, & + & 4.3910800, 3.6198210, 3.0414510, 2.5926580, & + & 2.2360160, 1.6079710, 1.2093860, 0.7535860, & + & 0.5142640, 0.2510880, 0.1491740 / +! REF ErH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 68) / 0.62470379260102 / + data refh (2, 68) / -0.20823459753367 / + data gffq (2, 68) / 0.33730319508859 / + data gffh (2, 68) / -0.11243439836286 / + data dftq (2, 68) / 0.90879700000000 / + data dfth (2, 68) / -0.30293100000000 / + data pbcq (2, 68) / 0.62470379260102 / + data pbch (2, 68) / -0.20823459753367 / + data hcount (2, 68) / 3.00000000000000 / + data ascale (2, 68) / 1.00000000000000 / + data refcovcn(2, 68) / 2.47802287405183 / + data refcn (2, 68) / 2.73096064503750 / + data refsys (2, 68) / 1 / + data alphaiw(:,2, 68) / & + & 50.9243700, 49.4869020, 45.8178160, 36.3744420, & + & 28.1606380, 22.0904510, 17.7252050, 14.5487700, & + & 12.1834110, 10.3771780, 8.9646510, 7.8362150, & + & 6.1584380, 4.9818960, 4.1194840, 3.4659310, & + & 2.9576820, 2.0882320, 1.5534830, 0.9571210, & + & 0.6496440, 0.3150810, 0.1863840 / + data refn(68) / 2 / +! REF Tm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 69) / -0.00000000016433 / + data refh (1, 69) / 0.00000000000000 / + data gffq (1, 69) / 0.00000000000000 / + data gffh (1, 69) / 0.00000000000000 / + data dftq (1, 69) / -0.00000000016433 / + data dfth (1, 69) / 0.00000000000000 / + data pbcq (1, 69) / -0.00000000016433 / + data pbch (1, 69) / 0.00000000000000 / + data hcount (1, 69) / 0.00000000000000 / + data ascale (1, 69) / 1.00000000000000 / + data refcovcn(1, 69) / 0.00000000000000 / + data refcn (1, 69) / 0.00000000000000 / + data refsys (1, 69) / 1 / + data alphaiw(:,1, 69) / & + & 164.8744790, 138.5034170, 94.7797640, 44.4385580, & + & 25.4312120, 17.0158970, 12.6028120, 9.9697610, & + & 8.2378580, 7.0109450, 6.0912830, 5.3717500, & + & 4.3084370, 3.5531670, 2.9867270, 2.5468500, & + & 2.1969270, 1.5796200, 1.1870370, 0.7375970, & + & 0.5018220, 0.2436440, 0.1443670 / +! REF TmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 69) / 0.63183135013087 / + data refh (2, 69) / -0.21061045004362 / + data gffq (2, 69) / 0.33217379733602 / + data gffh (2, 69) / -0.11072459911201 / + data dftq (2, 69) / 0.89507300000000 / + data dfth (2, 69) / -0.29835433333333 / + data pbcq (2, 69) / 0.63183135013087 / + data pbch (2, 69) / -0.21061045004362 / + data hcount (2, 69) / 3.00000000000000 / + data ascale (2, 69) / 1.00000000000000 / + data refcovcn(2, 69) / 2.47884926985190 / + data refcn (2, 69) / 2.72311583497293 / + data refsys (2, 69) / 1 / + data alphaiw(:,2, 69) / & + & 50.9258390, 49.3627740, 45.6624910, 36.1857370, & + & 27.9704110, 21.9122080, 17.5625150, 14.4018520, & + & 12.0514680, 10.2590760, 8.8591280, 7.7419770, & + & 6.0830330, 4.9209200, 4.0693970, 3.4240270, & + & 2.9219510, 2.0623180, 1.5329870, 0.9422880, & + & 0.6379740, 0.3079830, 0.1817680 / + data refn(69) / 2 / +! REF Yb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 70) / -0.00000000016423 / + data refh (1, 70) / 0.00000000000000 / + data gffq (1, 70) / 0.00000000000000 / + data gffh (1, 70) / 0.00000000000000 / + data dftq (1, 70) / -0.00000000016423 / + data dfth (1, 70) / 0.00000000000000 / + data pbcq (1, 70) / -0.00000000016423 / + data pbch (1, 70) / 0.00000000000000 / + data hcount (1, 70) / 0.00000000000000 / + data ascale (1, 70) / 1.00000000000000 / + data refcovcn(1, 70) / 0.00000000000000 / + data refcn (1, 70) / 0.00000000000000 / + data refsys (1, 70) / 1 / + data alphaiw(:,1, 70) / & + & 163.7379070, 137.4016000, 93.8094750, 43.7828040, & + & 24.9508110, 16.6301360, 12.2781120, 9.6905770, & + & 7.9955170, 6.7996180, 5.9064770, 5.2097330, & + & 4.1828480, 3.4544290, 2.9077830, 2.4825740, & + & 2.1436170, 1.5435770, 1.1603320, 0.7200560, & + & 0.4887560, 0.2360610, 0.1394570 / +! REF YbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 70) / 0.60550235916170 / + data refh (2, 70) / -0.20183411972057 / + data gffq (2, 70) / 0.26551122390434 / + data gffh (2, 70) / -0.08850374130145 / + data dftq (2, 70) / 0.85697400000000 / + data dfth (2, 70) / -0.28565700000000 / + data pbcq (2, 70) / 0.60550235916170 / + data pbch (2, 70) / -0.20183411972057 / + data hcount (2, 70) / 3.00000000000000 / + data ascale (2, 70) / 1.00000000000000 / + data refcovcn(2, 70) / 2.41791218876304 / + data refcn (2, 70) / 2.58610922708402 / + data refsys (2, 70) / 1 / + data alphaiw(:,2, 70) / & + & 54.1811670, 52.3584220, 48.1909980, 37.7829980, & + & 28.8680310, 22.3694590, 17.7640250, 14.4601420, & + & 12.0316690, 10.1983910, 8.7787560, 7.6539450, & + & 5.9967880, 4.8445850, 4.0040030, 3.3683890, & + & 2.8743980, 2.0286710, 1.5073600, 0.9248310, & + & 0.6246590, 0.3000110, 0.1765320 / + data refn(70) / 2 / +! REF Lu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 71) / -0.00000000016423 / + data refh (1, 71) / 0.00000000000000 / + data gffq (1, 71) / 0.00000000000000 / + data gffh (1, 71) / 0.00000000000000 / + data dftq (1, 71) / -0.00000000016423 / + data dfth (1, 71) / 0.00000000000000 / + data pbcq (1, 71) / -0.00000000016423 / + data pbch (1, 71) / 0.00000000000000 / + data hcount (1, 71) / 0.00000000000000 / + data ascale (1, 71) / 1.00000000000000 / + data refcovcn(1, 71) / 0.00000000000000 / + data refcn (1, 71) / 0.00000000000000 / + data refsys (1, 71) / 1 / + data alphaiw(:,1, 71) / & + & 136.8530670, 104.2975620, 76.5562240, 40.2834860, & + & 24.1515190, 16.4764390, 12.3100420, 9.7790490, & + & 8.0987470, 6.9030530, 6.0050390, 5.3018750, & + & 4.2621270, 3.5227910, 2.9673480, 2.5350740, & + & 2.1903720, 1.5797660, 1.1891950, 0.7393030, & + & 0.5021560, 0.2423920, 0.1430370 / +! REF LuH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 71) / 0.64113093738652 / + data refh (2, 71) / -0.21371031246217 / + data gffq (2, 71) / 0.32862061327953 / + data gffh (2, 71) / -0.10954020442651 / + data dftq (2, 71) / 0.77300000000000 / + data dfth (2, 71) / -0.25766600000000 / + data pbcq (2, 71) / 0.64113093738652 / + data pbch (2, 71) / -0.21371031246217 / + data hcount (2, 71) / 3.00000000000000 / + data ascale (2, 71) / 1.00000000000000 / + data refcovcn(2, 71) / 2.48440969353568 / + data refcn (2, 71) / 2.71749988031277 / + data refsys (2, 71) / 1 / + data alphaiw(:,2, 71) / & + & 48.9452970, 47.6317230, 44.2461460, 35.3576300, & + & 27.4507560, 21.5311680, 17.2508500, 14.1326890, & + & 11.8136070, 10.0470280, 8.6694960, 7.5721550, & + & 5.9462740, 4.8097520, 3.9777670, 3.3472210, & + & 2.8563980, 2.0147310, 1.4952460, 0.9145890, & + & 0.6157550, 0.2938290, 0.1722380 / + data refn(71) / 2 / +! REF Hf - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 72) / -0.00000000032843 / + data refh (1, 72) / 0.00000000000000 / + data gffq (1, 72) / 0.00000000000000 / + data gffh (1, 72) / 0.00000000000000 / + data dftq (1, 72) / -0.00000000032843 / + data dfth (1, 72) / 0.00000000000000 / + data pbcq (1, 72) / -0.00000000032843 / + data pbch (1, 72) / 0.00000000000000 / + data hcount (1, 72) / 0.00000000000000 / + data ascale (1, 72) / 1.00000000000000 / + data refcovcn(1, 72) / 0.00000000000000 / + data refcn (1, 72) / 0.00000000000000 / + data refsys (1, 72) / 1 / + data alphaiw(:,1, 72) / & + & 106.2816210, 95.4891650, 75.3034870, 44.1393100, & + & 28.1355730, 19.6843670, 14.7522820, 11.6120870, & + & 9.4717210, 7.9330520, 6.7792700, 5.8843260, & + & 4.5893730, 3.6999000, 3.0536720, 2.5653680, & + & 2.1856620, 1.5348190, 1.1334250, 0.6859220, & + & 0.4568140, 0.2123490, 0.1215650 / +! REF HfH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 72) / 0.11183006395495 / + data refh (2, 72) / -0.05591503197749 / + data gffq (2, 72) / 0.20117192770600 / + data gffh (2, 72) / -0.10058596385300 / + data dftq (2, 72) / 0.41268900000000 / + data dfth (2, 72) / -0.20633400000000 / + data pbcq (2, 72) / 0.11183006395495 / + data pbch (2, 72) / -0.05591503197749 / + data hcount (2, 72) / 2.00000000000000 / + data ascale (2, 72) / 1.00000000000000 / + data refcovcn(2, 72) / 1.64484082844795 / + data refcn (2, 72) / 1.76815915728778 / + data refsys (2, 72) / 1 / + data alphaiw(:,2, 72) / & + & 82.4536570, 70.5184470, 56.7403060, 38.8993780, & + & 28.3733700, 21.5865770, 16.9965970, 13.7660430, & + & 11.4103040, 9.6381650, 8.2684630, 7.1847890, & + & 5.5917520, 4.4881220, 3.6863220, 3.0827340, & + & 2.6157700, 1.8222580, 1.3383190, 0.8045950, & + & 0.5339520, 0.2472490, 0.1413400 / +! REF HfH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 72) / 1.03177008845117 / + data refh (3, 72) / -0.25794252211279 / + data gffq (3, 72) / 0.41313798532310 / + data gffh (3, 72) / -0.10328449633078 / + data dftq (3, 72) / 0.48654600000000 / + data dfth (3, 72) / -0.12162925000000 / + data pbcq (3, 72) / 1.03177008845117 / + data pbch (3, 72) / -0.25794252211279 / + data hcount (3, 72) / 4.00000000000000 / + data ascale (3, 72) / 1.00000000000000 / + data refcovcn(3, 72) / 3.31805462012756 / + data refcn (3, 72) / 3.59897067160205 / + data refsys (3, 72) / 1 / + data alphaiw(:,3, 72) / & + & 50.2657100, 49.2005530, 46.3604080, 38.3345580, & + & 30.5672240, 24.3724470, 19.6879820, 16.1687550, & + & 13.4975460, 11.4368740, 9.8188790, 8.5264490, & + & 6.6139230, 5.2863370, 4.3241350, 3.6027470, & + & 3.0471630, 2.1096360, 1.5428050, 0.9227930, & + & 0.6106910, 0.2819190, 0.1609740 / + data refn(72) / 3 / +! REF Ta - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 73) / -0.00000000016525 / + data refh (1, 73) / 0.00000000000000 / + data gffq (1, 73) / 0.00000000000000 / + data gffh (1, 73) / 0.00000000000000 / + data dftq (1, 73) / -0.00000000016525 / + data dfth (1, 73) / 0.00000000000000 / + data pbcq (1, 73) / -0.00000000016525 / + data pbch (1, 73) / 0.00000000000000 / + data hcount (1, 73) / 0.00000000000000 / + data ascale (1, 73) / 1.00000000000000 / + data refcovcn(1, 73) / 0.00000000000000 / + data refcn (1, 73) / 0.00000000000000 / + data refsys (1, 73) / 1 / + data alphaiw(:,1, 73) / & + & 88.9256120, 81.9318660, 67.3277280, 41.9543150, & + & 27.7130410, 19.8298060, 15.0833980, 11.9897820, & + & 9.8427490, 8.2781960, 7.0935190, 6.1684980, & + & 4.8227300, 3.8952850, 3.2207380, 2.7107210, & + & 2.3138110, 1.6320700, 1.2099340, 0.7365720, & + & 0.4925290, 0.2302270, 0.1321400 / +! REF TaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 73) / 0.16442410362569 / + data refh (2, 73) / -0.08221205184466 / + data gffq (2, 73) / 0.22284390845149 / + data gffh (2, 73) / -0.11142195422574 / + data dftq (2, 73) / 0.35175200000000 / + data dfth (2, 73) / -0.17587200000000 / + data pbcq (2, 73) / 0.16442410362569 / + data pbch (2, 73) / -0.08221205184466 / + data hcount (2, 73) / 2.00000000000000 / + data ascale (2, 73) / 1.00000000000000 / + data refcovcn(2, 73) / 1.71515171091977 / + data refcn (2, 73) / 1.80746357879194 / + data refsys (2, 73) / 1 / + data alphaiw(:,2, 73) / & + & 69.3801270, 62.6525490, 52.3321990, 37.2824880, & + & 27.8804010, 21.6007000, 17.2276620, 14.0778720, & + & 11.7401200, 9.9582810, 8.5679630, 7.4606290, & + & 5.8231300, 4.6837700, 3.8543220, 3.2291230, & + & 2.7448770, 1.9201830, 1.4153120, 0.8555430, & + & 0.5698730, 0.2652310, 0.1519760 / +! REF TaH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 73) / 0.50274999066270 / + data refh (3, 73) / -0.16758333022090 / + data gffq (3, 73) / 0.30285205987521 / + data gffh (3, 73) / -0.10095068662507 / + data dftq (3, 73) / 0.50043500000000 / + data dfth (3, 73) / -0.16681166666667 / + data pbcq (3, 73) / 0.50274999066270 / + data pbch (3, 73) / -0.16758333022090 / + data hcount (3, 73) / 3.00000000000000 / + data ascale (3, 73) / 1.00000000000000 / + data refcovcn(3, 73) / 2.55503057833554 / + data refcn (3, 73) / 2.67179299585486 / + data refsys (3, 73) / 1 / + data alphaiw(:,3, 73) / & + & 53.1343510, 50.1385310, 45.3135370, 36.1734470, & + & 28.5997780, 22.7928480, 18.4525250, 15.2001580, & + & 12.7291810, 10.8187030, 9.3147510, 8.1103590, & + & 6.3220940, 5.0755740, 4.1686360, 3.4861320, & + & 2.9585540, 2.0630420, 1.5171890, 0.9145820, & + & 0.6082630, 0.2826130, 0.1618310 / + data refn(73) / 3 / +! REF W - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 74) / -0.00000000000214 / + data refh (1, 74) / 0.00000000000000 / + data gffq (1, 74) / 0.00000000000000 / + data gffh (1, 74) / 0.00000000000000 / + data dftq (1, 74) / -0.00000000000214 / + data dfth (1, 74) / 0.00000000000000 / + data pbcq (1, 74) / -0.00000000000214 / + data pbch (1, 74) / 0.00000000000000 / + data hcount (1, 74) / 0.00000000000000 / + data ascale (1, 74) / 1.00000000000000 / + data refcovcn(1, 74) / 0.00000000000000 / + data refcn (1, 74) / 0.00000000000000 / + data refsys (1, 74) / 1 / + data alphaiw(:,1, 74) / & + & 72.6835210, 66.5725390, 54.5218660, 35.1042250, & + & 24.3743050, 18.1885020, 14.2758210, 11.6114380, & + & 9.6940500, 8.2552810, 7.1400870, 6.2531290, & + & 4.9373670, 4.0140520, 3.3348740, 2.8174560, & + & 2.4125540, 1.7123560, 1.2753760, 0.7814210, & + & 0.5246740, 0.2466040, 0.1418950 / +! REF WH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 74) / -0.33545646058654 / + data refh (2, 74) / 0.16772823029874 / + data gffq (2, 74) / 0.20454985390168 / + data gffh (2, 74) / -0.10227492695084 / + data dftq (2, 74) / 0.27083900000000 / + data dfth (2, 74) / -0.13541400000000 / + data pbcq (2, 74) / -0.33545646058654 / + data pbch (2, 74) / 0.16772823029874 / + data hcount (2, 74) / 2.00000000000000 / + data ascale (2, 74) / 1.00000000000000 / + data refcovcn(2, 74) / 1.84718054214069 / + data refcn (2, 74) / 1.77495380881058 / + data refsys (2, 74) / 1 / + data alphaiw(:,2, 74) / & + & 57.9535230, 54.3254100, 47.3716060, 35.2077750, & + & 26.9133880, 21.1900880, 17.1120840, 14.1184440, & + & 11.8610010, 10.1176970, 8.7429580, 7.6387710, & + & 5.9912880, 4.8355390, 3.9899060, 3.3503580, & + & 2.8537360, 2.0050600, 1.4831160, 0.9012110, & + & 0.6023820, 0.2816950, 0.1617650 / +! REF WH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 74) / -0.88684153943978 / + data refh (3, 74) / 0.07390346161998 / + data gffq (3, 74) / 0.75303687708871 / + data gffh (3, 74) / -0.06275307309073 / + data dftq (3, 74) / 0.02443500000000 / + data dfth (3, 74) / -0.00206916666667 / + data pbcq (3, 74) / -0.88684153943978 / + data pbch (3, 74) / 0.07390346161998 / + data hcount (3, 74) / 12.00000000000000 / + data ascale (3, 74) / 1.00000000000000 / + data refcovcn(3, 74) / 10.45145762923141 / + data refcn (3, 74) / 9.70712069619013 / + data refsys (3, 74) / 1 / + data alphaiw(:,3, 74) / & + & 69.9811980, 68.7138070, 65.3381200, 55.7596720, & + & 46.2137800, 38.1741940, 31.7064340, 26.5625450, & + & 22.4690330, 19.1923040, 16.5475190, 14.3927290, & + & 11.1480040, 8.8712130, 7.2191730, 5.9850930, & + & 5.0399870, 3.4609450, 2.5183910, 1.4990770, & + & 0.9903650, 0.4569140, 0.2609890 / + data refn(74) / 3 / +! REF Re - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 75) / 0.00000000000000 / + data refh (1, 75) / 0.00000000000000 / + data gffq (1, 75) / 0.00000000000000 / + data gffh (1, 75) / 0.00000000000000 / + data dftq (1, 75) / 0.00000000000000 / + data dfth (1, 75) / 0.00000000000000 / + data pbcq (1, 75) / 0.00000000000000 / + data pbch (1, 75) / 0.00000000000000 / + data hcount (1, 75) / 0.00000000000000 / + data ascale (1, 75) / 1.00000000000000 / + data refcovcn(1, 75) / 0.00000000000000 / + data refcn (1, 75) / 0.00000000000000 / + data refsys (1, 75) / 1 / + data alphaiw(:,1, 75) / & + & 70.9067150, 65.7037140, 55.2189840, 36.8309030, & + & 25.6365300, 19.0080410, 14.8342930, 12.0225100, & + & 10.0181560, 8.5243540, 7.3716210, 6.4572650, & + & 5.1034730, 4.1544350, 3.4564620, 2.9246120, & + & 2.5081950, 1.7869670, 1.3354090, 0.8224190, & + & 0.5541320, 0.2617050, 0.1509270 / +! REF ReH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 75) / 0.24763873684859 / + data refh (2, 75) / -0.12381936842227 / + data gffq (2, 75) / 0.14659156670679 / + data gffh (2, 75) / -0.07329578335340 / + data dftq (2, 75) / 0.38630100000000 / + data dfth (2, 75) / -0.19315100000000 / + data pbcq (2, 75) / 0.24763873684859 / + data pbch (2, 75) / -0.12381936842227 / + data hcount (2, 75) / 2.00000000000000 / + data ascale (2, 75) / 1.00000000000000 / + data refcovcn(2, 75) / 1.69700365722459 / + data refcn (2, 75) / 1.60758289686894 / + data refsys (2, 75) / 1 / + data alphaiw(:,2, 75) / & + & 63.2047780, 58.0228720, 48.8925050, 34.6221050, & + & 25.8457800, 20.1387260, 16.1920480, 13.3396770, & + & 11.2072140, 9.5682700, 8.2790220, 7.2445840, & + & 5.7011200, 4.6167910, 3.8216470, 3.2187300, & + & 2.7492670, 1.9432630, 1.4442130, 0.8833880, & + & 0.5929380, 0.2787900, 0.1604910 / +! REF ReH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 75) / -1.18136404995663 / + data refh (3, 75) / 0.10739673181424 / + data gffq (3, 75) / 0.66382348333881 / + data gffh (3, 75) / -0.06034758939444 / + data dftq (3, 75) / -0.03064000000000 / + data dfth (3, 75) / 0.00271545454545 / + data pbcq (3, 75) / -1.18136404995663 / + data pbch (3, 75) / 0.10739673181424 / + data hcount (3, 75) / 11.00000000000000 / + data ascale (3, 75) / 1.00000000000000 / + data refcovcn(3, 75) / 9.19129538859503 / + data refcn (3, 75) / 8.68370585229186 / + data refsys (3, 75) / 1 / + data alphaiw(:,3, 75) / & + & 61.9391170, 61.0033150, 58.4522600, 50.8001250, & + & 42.6897350, 35.5953060, 29.7653350, 25.0690300, & + & 21.2990290, 18.2612110, 15.7959520, 13.7781660, & + & 10.7227960, 8.5655510, 6.9926320, 5.8130460, & + & 4.9067170, 3.3857530, 2.4728560, 1.4797000, & + & 0.9808630, 0.4545450, 0.2601570 / + data refn(75) / 3 / +! REF Os - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 76) / 0.00000000032847 / + data refh (1, 76) / 0.00000000000000 / + data gffq (1, 76) / 0.00000000000000 / + data gffh (1, 76) / 0.00000000000000 / + data dftq (1, 76) / 0.00000000032847 / + data dfth (1, 76) / 0.00000000000000 / + data pbcq (1, 76) / 0.00000000032847 / + data pbch (1, 76) / 0.00000000000000 / + data hcount (1, 76) / 0.00000000000000 / + data ascale (1, 76) / 1.00000000000000 / + data refcovcn(1, 76) / 0.00000000000000 / + data refcn (1, 76) / 0.00000000000000 / + data refsys (1, 76) / 1 / + data alphaiw(:,1, 76) / & + & 59.6083520, 56.2806020, 48.8648650, 34.1600550, & + & 24.4374970, 18.4318460, 14.5524170, 11.8947470, & + & 9.9775490, 8.5355150, 7.4142660, 6.5190680, & + & 5.1830340, 4.2381040, 3.5384920, 3.0026950, & + & 2.5815390, 1.8484760, 1.3867840, 0.8588690, & + & 0.5808420, 0.2757360, 0.1594300 / +! REF OsH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 76) / 0.39810706799530 / + data refh (2, 76) / -0.19905353399765 / + data gffq (2, 76) / 0.17484892958266 / + data gffh (2, 76) / -0.08742446479133 / + data dftq (2, 76) / 0.23559700000000 / + data dfth (2, 76) / -0.11780200000000 / + data pbcq (2, 76) / 0.39810706799530 / + data pbch (2, 76) / -0.19905353399765 / + data hcount (2, 76) / 2.00000000000000 / + data ascale (2, 76) / 1.00000000000000 / + data refcovcn(2, 76) / 1.84966995698630 / + data refcn (2, 76) / 1.70450665540849 / + data refsys (2, 76) / 1 / + data alphaiw(:,2, 76) / & + & 46.6731420, 44.2599930, 40.9119690, 32.7985670, & + & 25.8416100, 20.6679230, 16.8773970, 14.0534960, & + & 11.9009790, 10.2230790, 8.8884890, 7.8079950, & + & 6.1792880, 5.0231940, 4.1694910, 3.5191180, & + & 3.0110530, 2.1356650, 1.5915890, 0.9776240, & + & 0.6581110, 0.3107410, 0.1792660 / +! REF OsH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 76) / -0.74971736250715 / + data refh (3, 76) / 0.07497173625072 / + data gffq (3, 76) / 0.69474358053883 / + data gffh (3, 76) / -0.06947435805388 / + data dftq (3, 76) / -0.02303200000000 / + data dfth (3, 76) / 0.00228800000000 / + data pbcq (3, 76) / -0.74971736250715 / + data pbch (3, 76) / 0.07497173625072 / + data hcount (3, 76) / 10.00000000000000 / + data ascale (3, 76) / 1.00000000000000 / + data refcovcn(3, 76) / 8.97750984252708 / + data refcn (3, 76) / 8.21659265791844 / + data refsys (3, 76) / 1 / + data alphaiw(:,3, 76) / & + & 55.8892400, 55.1763930, 53.1894280, 46.9039320, & + & 39.8479720, 33.4618590, 28.1191240, 23.7725720, & + & 20.2616430, 17.4199010, 15.1054600, 13.2052620, & + & 10.3167870, 8.2680590, 6.7685540, 5.6403850, & + & 4.7711490, 3.3068100, 2.4236090, 1.4575360, & + & 0.9693850, 0.4512540, 0.2588140 / + data refn(76) / 3 / +! REF Ir - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 77) / 0.00000000016428 / + data refh (1, 77) / 0.00000000000000 / + data gffq (1, 77) / 0.00000000000000 / + data gffh (1, 77) / 0.00000000000000 / + data dftq (1, 77) / 0.00000000016428 / + data dfth (1, 77) / 0.00000000000000 / + data pbcq (1, 77) / 0.00000000016428 / + data pbch (1, 77) / 0.00000000000000 / + data hcount (1, 77) / 0.00000000000000 / + data ascale (1, 77) / 1.00000000000000 / + data refcovcn(1, 77) / 0.00000000000000 / + data refcn (1, 77) / 0.00000000000000 / + data refsys (1, 77) / 1 / + data alphaiw(:,1, 77) / & + & 51.5493740, 49.2234270, 43.7106450, 31.7225470, & + & 23.2089290, 17.7566590, 14.1614650, 11.6653050, & + & 9.8468960, 8.4684340, 7.3894730, 6.5229570, & + & 5.2199510, 4.2901010, 3.5965860, 3.0623010, & + & 2.6403160, 1.9013040, 1.4325800, 0.8926780, & + & 0.6061140, 0.2892620, 0.1676580 / +! REF IrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 77) / 0.25293695338458 / + data refh (2, 77) / -0.12646847669229 / + data gffq (2, 77) / 0.16510947699148 / + data gffh (2, 77) / -0.08255473849574 / + data dftq (2, 77) / 0.16170200000000 / + data dfth (2, 77) / -0.08085400000000 / + data pbcq (2, 77) / 0.25293695338458 / + data pbch (2, 77) / -0.12646847669229 / + data hcount (2, 77) / 2.00000000000000 / + data ascale (2, 77) / 1.00000000000000 / + data refcovcn(2, 77) / 1.82909920991370 / + data refcn (2, 77) / 1.67508413617641 / + data refsys (2, 77) / 1 / + data alphaiw(:,2, 77) / & + & 42.7200080, 41.3931980, 38.3655160, 31.0080660, & + & 24.6653650, 19.9066380, 16.3877970, 13.7425380, & + & 11.7090270, 10.1115020, 8.8318110, 7.7890930, & + & 6.2044270, 5.0689240, 4.2241180, 3.5767130, & + & 3.0685910, 2.1879850, 1.6370730, 1.0112500, & + & 0.6832680, 0.3242250, 0.1874750 / +! REF IrH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 77) / 0.07099698887247 / + data refh (3, 77) / -0.02366566295749 / + data gffq (3, 77) / 0.36100105697876 / + data gffh (3, 77) / -0.12033368565959 / + data dftq (3, 77) / 0.08571000000000 / + data dfth (3, 77) / -0.02856700000000 / + data pbcq (3, 77) / 0.07099698887247 / + data pbch (3, 77) / -0.02366566295749 / + data hcount (3, 77) / 3.00000000000000 / + data ascale (3, 77) / 1.00000000000000 / + data refcovcn(3, 77) / 2.88609289481172 / + data refcn (3, 77) / 2.76354864521804 / + data refsys (3, 77) / 1 / + data alphaiw(:,3, 77) / & + & 40.1998410, 39.0125180, 36.3126410, 30.1829760, & + & 24.8286850, 20.5587890, 17.2259500, 14.6163560, & + & 12.5495230, 10.8901200, 9.5396530, 8.4265790, & + & 6.7165300, 5.4810030, 4.5587850, 3.8517520, & + & 3.2974500, 2.3400930, 1.7446250, 1.0727640, & + & 0.7229650, 0.3420560, 0.1975510 / +! REF IrH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 77) / 0.08089547011857 / + data refh (4, 77) / -0.02022386752963 / + data gffq (4, 77) / 0.41149148739227 / + data gffh (4, 77) / -0.10287287184807 / + data dftq (4, 77) / 0.08089547011857 / + data dfth (4, 77) / -0.02022386752963 / + data pbcq (4, 77) / 0.08089547011857 / + data pbch (4, 77) / -0.02022386752963 / + data hcount (4, 77) / 4.00000000000000 / + data ascale (4, 77) / 1.00000000000000 / + data refcovcn(4, 77) / 3.78519828198637 / + data refcn (4, 77) / 3.56917763600840 / + data refsys (4, 77) / 1 / + data alphaiw(:,4, 77) / & + & 43.2638615, 41.8727089, 38.9775692, 32.5354682, & + & 26.8687902, 22.3369089, 18.7845502, 15.9853930, & + & 13.7519014, 11.9455547, 10.4662014, 9.2409010, & + & 7.3500768, 5.9807691, 4.9594258, 4.1782069, & + & 3.5675888, 2.5185219, 1.8706839, 1.1451485, & + & 0.7699740, 0.3635000, 0.2098079 / +! REF IrH5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 77) / 0.07169394956147 / + data refh (5, 77) / -0.01433878991864 / + data gffq (5, 77) / 0.47094471719990 / + data gffh (5, 77) / -0.09418894343998 / + data dftq (5, 77) / 0.16674200000000 / + data dfth (5, 77) / -0.03334960000000 / + data pbcq (5, 77) / 0.07169394956147 / + data pbch (5, 77) / -0.01433878991864 / + data hcount (5, 77) / 5.00000000000000 / + data ascale (5, 77) / 1.00000000000000 / + data refcovcn(5, 77) / 4.65855754376913 / + data refcn (5, 77) / 4.35953613935241 / + data refsys (5, 77) / 1 / + data alphaiw(:,5, 77) / & + & 49.3567100, 48.1701200, 45.3609500, 38.0546700, & + & 31.0840500, 25.4572400, 21.1008600, 17.7296600, & + & 15.0901300, 12.9932400, 11.3032400, 9.9227200, & + & 7.8265900, 6.3334100, 5.2320700, 4.3961000, & + & 3.7462100, 2.6360300, 1.9540400, 1.1932200, & + & 0.8010500, 0.3773100, 0.2175100 / + data refn(77) / 5 / +! REF Pt - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 78) / 0.00000000000057 / + data refh (1, 78) / 0.00000000000000 / + data gffq (1, 78) / 0.00000000000000 / + data gffh (1, 78) / 0.00000000000000 / + data dftq (1, 78) / 0.00000000000057 / + data dfth (1, 78) / 0.00000000000000 / + data pbcq (1, 78) / 0.00000000000057 / + data pbch (1, 78) / 0.00000000000000 / + data hcount (1, 78) / 0.00000000000000 / + data ascale (1, 78) / 1.00000000000000 / + data refcovcn(1, 78) / 0.00000000000000 / + data refcn (1, 78) / 0.00000000000000 / + data refsys (1, 78) / 1 / + data alphaiw(:,1, 78) / & + & 41.1424820, 39.3180510, 35.0148090, 25.8710280, & + & 19.5216660, 15.4256100, 12.6507620, 10.6590770, & + & 9.1609870, 7.9929620, 7.0565850, 6.2892190, & + & 5.1074490, 4.2422610, 3.5845540, 3.0705210, & + & 2.6600560, 1.9319420, 1.4641410, 0.9193200, & + & 0.6271910, 0.3012380, 0.1751400 / +! REF PtH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 78) / 0.06076944834685 / + data refh (2, 78) / -0.03038472402188 / + data gffq (2, 78) / 0.19574396768313 / + data gffh (2, 78) / -0.09787198384157 / + data dftq (2, 78) / 0.11602300000000 / + data dfth (2, 78) / -0.05800900000000 / + data pbcq (2, 78) / 0.06076944834685 / + data pbch (2, 78) / -0.03038472402188 / + data hcount (2, 78) / 2.00000000000000 / + data ascale (2, 78) / 1.00000000000000 / + data refcovcn(2, 78) / 1.85959249720326 / + data refcn (2, 78) / 1.75665389577170 / + data refsys (2, 78) / 1 / + data alphaiw(:,2, 78) / & + & 40.5572290, 39.3599010, 36.5944450, 29.7359090, & + & 23.7699580, 19.2758940, 15.9444510, 13.4329020, & + & 11.4953860, 9.9672740, 8.7381500, 7.7325090, & + & 6.1953270, 5.0856920, 4.2547590, 3.6144440, & + & 3.1095350, 2.2291660, 1.6746000, 1.0403320, & + & 0.7055790, 0.3365800, 0.1951260 / +! REF PtH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 78) / -1.31314516116753 / + data refh (3, 78) / 0.16414314514594 / + data gffq (3, 78) / 0.45168641437448 / + data gffh (3, 78) / -0.05646080179681 / + data dftq (3, 78) / -0.04335400000000 / + data dfth (3, 78) / 0.00543325000000 / + data pbcq (3, 78) / -1.31314516116753 / + data pbch (3, 78) / 0.16414314514594 / + data hcount (3, 78) / 8.00000000000000 / + data ascale (3, 78) / 1.00000000000000 / + data refcovcn(3, 78) / 6.46112148172905 / + data refcn (3, 78) / 5.91198707213598 / + data refsys (3, 78) / 1 / + data alphaiw(:,3, 78) / & + & 54.9491410, 53.9578470, 51.3088730, 43.7409950, & + & 36.2053630, 29.9365010, 24.9624590, 21.0441630, & + & 17.9395030, 15.4543750, 13.4423040, 11.7944940, & + & 9.2888530, 7.5040460, 6.1891800, 5.1927300, & + & 4.4193840, 3.1019380, 2.2955520, 1.3992410, & + & 0.9386560, 0.4419430, 0.2547950 / + data refn(78) / 3 / +! REF Au - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 79) / -0.00000000000000 / + data refh (1, 79) / 0.00000000000000 / + data gffq (1, 79) / 0.00000000000000 / + data gffh (1, 79) / 0.00000000000000 / + data dftq (1, 79) / -0.00000000000000 / + data dfth (1, 79) / 0.00000000000000 / + data pbcq (1, 79) / -0.00000000000000 / + data pbch (1, 79) / 0.00000000000000 / + data hcount (1, 79) / 0.00000000000000 / + data ascale (1, 79) / 1.00000000000000 / + data refcovcn(1, 79) / 0.00000000000000 / + data refcn (1, 79) / 0.00000000000000 / + data refsys (1, 79) / 1 / + data alphaiw(:,1, 79) / & + & 37.7290460, 36.1091840, 32.2722340, 24.0716250, & + & 18.3385860, 14.6143630, 12.0774260, 10.2474000, & + & 8.8635320, 7.7783310, 6.9031680, 6.1817050, & + & 5.0613040, 4.2321700, 3.5957550, 3.0941580, & + & 2.6907340, 1.9683670, 1.4994510, 0.9481020, & + & 0.6497440, 0.3139430, 0.1830170 / +! REF AuH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 79) / 0.16039965238562 / + data refh (2, 79) / -0.16039965238562 / + data gffq (2, 79) / 0.13743572500499 / + data gffh (2, 79) / -0.13743572500499 / + data dftq (2, 79) / 0.02534000000000 / + data dfth (2, 79) / -0.02534200000000 / + data pbcq (2, 79) / 0.16039965238562 / + data pbch (2, 79) / -0.16039965238562 / + data hcount (2, 79) / 1.00000000000000 / + data ascale (2, 79) / 1.00000000000000 / + data refcovcn(2, 79) / 0.91731709848804 / + data refcn (2, 79) / 0.93074744626138 / + data refsys (2, 79) / 1 / + data alphaiw(:,2, 79) / & + & 36.6153320, 35.4187520, 32.5691470, 25.9574740, & + & 20.5780280, 16.6720520, 13.8374270, 11.7244450, & + & 10.1016410, 8.8215770, 7.7887820, 6.9395760, & + & 5.6295900, 4.6707850, 3.9429090, 3.3749190, & + & 2.9220340, 2.1203720, 1.6065850, 1.0093190, & + & 0.6892520, 0.3316860, 0.1930410 / + data refn(79) / 2 / +! REF Hg - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 80) / 0.00000000000000 / + data refh (1, 80) / 0.00000000000000 / + data gffq (1, 80) / 0.00000000000000 / + data gffh (1, 80) / 0.00000000000000 / + data dftq (1, 80) / 0.00000000000000 / + data dfth (1, 80) / 0.00000000000000 / + data pbcq (1, 80) / 0.00000000000000 / + data pbch (1, 80) / 0.00000000000000 / + data hcount (1, 80) / 0.00000000000000 / + data ascale (1, 80) / 1.00000000000000 / + data refcovcn(1, 80) / 0.00000000000000 / + data refcn (1, 80) / 0.00000000000000 / + data refsys (1, 80) / 1 / + data alphaiw(:,1, 80) / & + & 37.1668150, 35.9903170, 32.9876470, 25.5237630, & + & 19.5407590, 15.4358360, 12.6124980, 10.5949600, & + & 9.0927810, 7.9334090, 7.0116660, 6.2609290, & + & 5.1108470, 4.2707020, 3.6306640, 3.1280940, & + & 2.7244100, 2.0009140, 1.5295470, 0.9722000, & + & 0.6686340, 0.3246570, 0.1896630 / +! REF HgH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 80) / -0.04321475535928 / + data refh (2, 80) / 0.02160737767964 / + data gffq (2, 80) / 0.36406657840327 / + data gffh (2, 80) / -0.18203328920164 / + data dftq (2, 80) / 0.23877800000000 / + data dfth (2, 80) / -0.11938700000000 / + data pbcq (2, 80) / -0.04321475535928 / + data pbch (2, 80) / 0.02160737767964 / + data hcount (2, 80) / 2.00000000000000 / + data ascale (2, 80) / 1.00000000000000 / + data refcovcn(2, 80) / 1.89358333430956 / + data refcn (2, 80) / 1.92785635011751 / + data refsys (2, 80) / 1 / + data alphaiw(:,2, 80) / & + & 35.5596890, 34.9453750, 33.2600440, 28.2046230, & + & 23.0451020, 18.8299000, 15.6024300, 13.1484490, & + & 11.2575930, 9.7724990, 8.5831260, 7.6133220, & + & 6.1348920, 5.0678290, 4.2663670, 3.6457370, & + & 3.1535120, 2.2866750, 1.7331020, 1.0902810, & + & 0.7455680, 0.3596280, 0.2095320 / + data refn(80) / 2 / +! REF Tl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 81) / -0.00000000000001 / + data refh (1, 81) / 0.00000000000000 / + data gffq (1, 81) / 0.00000000000000 / + data gffh (1, 81) / 0.00000000000000 / + data dftq (1, 81) / -0.00000000000001 / + data dfth (1, 81) / 0.00000000000000 / + data pbcq (1, 81) / -0.00000000000001 / + data pbch (1, 81) / 0.00000000000000 / + data hcount (1, 81) / 0.00000000000000 / + data ascale (1, 81) / 1.00000000000000 / + data refcovcn(1, 81) / 0.00000000000000 / + data refcn (1, 81) / 0.00000000000000 / + data refsys (1, 81) / 1 / + data alphaiw(:,1, 81) / & + & 75.4787320, 66.9797680, 52.7293310, 33.2800020, & + & 23.1647510, 17.3598020, 13.7123950, 11.2540670, & + & 9.5015210, 8.1942640, 7.1828260, 6.3767320, & + & 5.1706100, 4.3089140, 3.6612600, 3.1566110, & + & 2.7528300, 2.0300880, 1.5579660, 0.9964200, & + & 0.6883510, 0.3365720, 0.1974540 / +! REF TlH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 81) / 0.30915917524903 / + data refh (2, 81) / -0.30915917524903 / + data gffq (2, 81) / 0.08314998180883 / + data gffh (2, 81) / -0.08314998180883 / + data dftq (2, 81) / -0.01288900000000 / + data dfth (2, 81) / 0.01289000000000 / + data pbcq (2, 81) / 0.30915917524903 / + data pbch (2, 81) / -0.30915917524903 / + data hcount (2, 81) / 1.00000000000000 / + data ascale (2, 81) / 1.00000000000000 / + data refcovcn(2, 81) / 0.83217712519772 / + data refcn (2, 81) / 0.83006366113290 / + data refsys (2, 81) / 1 / + data alphaiw(:,2, 81) / & + & 73.7909520, 67.2077030, 55.1633950, 36.6818870, & + & 26.1091350, 19.7299200, 15.6034900, 12.7753400, & + & 10.7414800, 9.2191530, 8.0412980, 7.1046070, & + & 5.7107080, 4.7240350, 3.9895440, 3.4223730, & + & 2.9722160, 2.1752900, 1.6611010, 1.0561290, & + & 0.7272340, 0.3542350, 0.2074800 / +! REF TlH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 81) / 0.08292796620238 / + data refh (3, 81) / -0.04146398310119 / + data gffq (3, 81) / 0.20551920115713 / + data gffh (3, 81) / -0.10275960057856 / + data dftq (3, 81) / 0.22888700000000 / + data dfth (3, 81) / -0.11444800000000 / + data pbcq (3, 81) / 0.08292796620238 / + data pbch (3, 81) / -0.04146398310119 / + data hcount (3, 81) / 2.00000000000000 / + data ascale (3, 81) / 1.00000000000000 / + data refcovcn(3, 81) / 1.73323041053645 / + data refcn (3, 81) / 1.77685413613138 / + data refsys (3, 81) / 1 / + data alphaiw(:,3, 81) / & + & 51.2159910, 49.0618590, 44.5281440, 34.5954290, & + & 26.6152220, 20.8897950, 16.8343740, 13.9090070, & + & 11.7406120, 10.0876440, 8.7945760, 7.7596980, & + & 6.2135910, 5.1188320, 4.3061810, 3.6812160, & + & 3.1873790, 2.3191740, 1.7638260, 1.1158640, & + & 0.7661990, 0.3719620, 0.2175450 / +! REF TlH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 81) / -0.09717037826009 / + data refh (4, 81) / 0.03239012608670 / + data gffq (4, 81) / 0.36023637057020 / + data gffh (4, 81) / -0.12007879019007 / + data dftq (4, 81) / 0.32497300000000 / + data dfth (4, 81) / -0.10832333333333 / + data pbcq (4, 81) / -0.09717037826009 / + data pbch (4, 81) / 0.03239012608670 / + data hcount (4, 81) / 3.00000000000000 / + data ascale (4, 81) / 1.00000000000000 / + data refcovcn(4, 81) / 2.64180164106514 / + data refcn (4, 81) / 2.76259248665247 / + data refsys (4, 81) / 1 / + data alphaiw(:,4, 81) / & + & 44.4232940, 43.5695950, 41.2468990, 34.4223640, & + & 27.6300950, 22.1919640, 18.1026400, 15.0481770, & + & 12.7356250, 10.9495660, 9.5411710, 8.4086990, & + & 6.7118360, 5.5101390, 4.6201450, 3.9379650, & + & 3.4008700, 2.4620390, 1.8658870, 1.1752790, & + & 0.8049870, 0.3896270, 0.2275810 / + data refn(81) / 4 / +! REF Pb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 82) / -0.00000000000002 / + data refh (1, 82) / 0.00000000000000 / + data gffq (1, 82) / 0.00000000000000 / + data gffh (1, 82) / 0.00000000000000 / + data dftq (1, 82) / -0.00000000000002 / + data dfth (1, 82) / 0.00000000000000 / + data pbcq (1, 82) / -0.00000000000002 / + data pbch (1, 82) / 0.00000000000000 / + data hcount (1, 82) / 0.00000000000000 / + data ascale (1, 82) / 1.00000000000000 / + data refcovcn(1, 82) / 0.00000000000000 / + data refcn (1, 82) / 0.00000000000000 / + data refsys (1, 82) / 1 / + data alphaiw(:,1, 82) / & + & 63.2905510, 59.5286430, 51.2607860, 35.4025850, & + & 25.1394190, 18.7947900, 14.7040930, 11.9322080, & + & 9.9660590, 8.5145470, 7.4056250, 6.5334430, & + & 5.2518040, 4.3552580, 3.6919830, 3.1808980, & + & 2.7750050, 2.0530120, 1.5823440, 1.0201520, & + & 0.7090500, 0.3497720, 0.2060120 / +! REF PbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 82) / 0.25126974683704 / + data refh (2, 82) / -0.25126974683704 / + data gffq (2, 82) / -0.00521360672071 / + data gffh (2, 82) / 0.00521360672071 / + data dftq (2, 82) / 0.15350100000000 / + data dfth (2, 82) / -0.15350000000000 / + data pbcq (2, 82) / 0.25126974683704 / + data pbch (2, 82) / -0.25126974683704 / + data hcount (2, 82) / 1.00000000000000 / + data ascale (2, 82) / 1.00000000000000 / + data refcovcn(2, 82) / 0.90251553545810 / + data refcn (2, 82) / 0.84568669233682 / + data refsys (2, 82) / 1 / + data alphaiw(:,2, 82) / & + & 57.4725650, 54.8466790, 48.8575900, 36.1749940, & + & 26.8405620, 20.5425950, 16.2594910, 13.2605030, & + & 11.0893760, 9.4661890, 8.2168000, 7.2301920, & + & 5.7780700, 4.7643580, 4.0179560, 3.4461300, & + & 2.9946910, 2.1989640, 1.6860470, 1.0800310, & + & 0.7479170, 0.3673300, 0.2159550 / +! REF PbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 82) / 0.36893789351459 / + data refh (3, 82) / -0.18446894675729 / + data gffq (3, 82) / -0.02070420763445 / + data gffh (3, 82) / 0.01035210381722 / + data dftq (3, 82) / 0.25734000000000 / + data dfth (3, 82) / -0.12867100000000 / + data pbcq (3, 82) / 0.36893789351459 / + data pbch (3, 82) / -0.18446894675729 / + data hcount (3, 82) / 2.00000000000000 / + data ascale (3, 82) / 1.00000000000000 / + data refcovcn(3, 82) / 1.86177341145266 / + data refcn (3, 82) / 1.78698609282865 / + data refsys (3, 82) / 1 / + data alphaiw(:,3, 82) / & + & 53.0414450, 51.0751360, 46.8366890, 36.7990540, & + & 28.3107680, 22.1045460, 17.6826350, 14.4967630, & + & 12.1481600, 10.3717920, 8.9944640, 7.9020540, & + & 6.2898170, 5.1644070, 4.3379580, 3.7072310, & + & 3.2113990, 2.3434100, 1.7888720, 1.1395320, & + & 0.7865880, 0.3848350, 0.2258800 / +! REF PbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 82) / 0.20035409207871 / + data refh (4, 82) / -0.06678469735957 / + data gffq (4, 82) / -0.04069074840745 / + data gffh (4, 82) / 0.01356358280248 / + data dftq (4, 82) / 0.21484200000000 / + data dfth (4, 82) / -0.07161600000000 / + data pbcq (4, 82) / 0.20035409207871 / + data pbch (4, 82) / -0.06678469735957 / + data hcount (4, 82) / 3.00000000000000 / + data ascale (4, 82) / 1.00000000000000 / + data refcovcn(4, 82) / 2.79717596590636 / + data refcn (4, 82) / 2.68954214093434 / + data refsys (4, 82) / 1 / + data alphaiw(:,4, 82) / & + & 53.1115280, 51.7198390, 48.1733620, 38.8959490, & + & 30.4802980, 24.0395110, 19.3203190, 15.8625500, & + & 13.2876830, 11.3287250, 9.8050600, 8.5950040, & + & 6.8096590, 5.5666540, 4.6574470, 3.9666200, & + & 3.4259370, 2.4857500, 1.8900620, 1.1981450, & + & 0.8247670, 0.4021920, 0.2357430 / +! REF PbH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (5, 82) / 0.01348377178025 / + data refh (5, 82) / -0.00337094294506 / + data gffq (5, 82) / -0.07142107106377 / + data gffh (5, 82) / 0.01785526776594 / + data dftq (5, 82) / 0.25957200000000 / + data dfth (5, 82) / -0.06489175000000 / + data pbcq (5, 82) / 0.01348377178025 / + data pbch (5, 82) / -0.00337094294506 / + data hcount (5, 82) / 4.00000000000000 / + data ascale (5, 82) / 1.00000000000000 / + data refcovcn(5, 82) / 3.76069087284483 / + data refcn (5, 82) / 3.65360880935042 / + data refsys (5, 82) / 1 / + data alphaiw(:,5, 82) / & + & 50.0879780, 49.2042630, 46.7719060, 39.3982430, & + & 31.7542100, 25.4539200, 20.6426050, 17.0297710, & + & 14.2980180, 12.1992850, 10.5566110, 9.2468670, & + & 7.3088260, 5.9581810, 4.9713460, 4.2231630, & + & 3.6391300, 2.6281690, 1.9916070, 1.2570530, & + & 0.8631290, 0.4196110, 0.2456340 / + data refn(82) / 5 / +! REF Bi - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 83) / -0.00000000000000 / + data refh (1, 83) / 0.00000000000000 / + data gffq (1, 83) / 0.00000000000000 / + data gffh (1, 83) / 0.00000000000000 / + data dftq (1, 83) / -0.00000000000000 / + data dfth (1, 83) / 0.00000000000000 / + data pbcq (1, 83) / -0.00000000000000 / + data pbch (1, 83) / 0.00000000000000 / + data hcount (1, 83) / 0.00000000000000 / + data ascale (1, 83) / 1.00000000000000 / + data refcovcn(1, 83) / 0.00000000000000 / + data refcn (1, 83) / 0.00000000000000 / + data refsys (1, 83) / 1 / + data alphaiw(:,1, 83) / & + & 51.1916750, 49.4069930, 44.9458450, 34.1505430, & + & 25.5045870, 19.5073500, 15.3898030, 12.4998210, & + & 10.4110930, 8.8561170, 7.6660440, 6.7322080, & + & 5.3700990, 4.4292980, 3.7418080, 3.2175040, & + & 2.8044220, 2.0757420, 1.6033620, 1.0390450, & + & 0.7253430, 0.3603050, 0.2129720 / +! REF BiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 83) / 0.16648550147240 / + data refh (2, 83) / -0.16648550147240 / + data gffq (2, 83) / 0.01072288484818 / + data gffh (2, 83) / -0.01072288484818 / + data dftq (2, 83) / 0.08093600000000 / + data dfth (2, 83) / -0.08093500000000 / + data pbcq (2, 83) / 0.16648550147240 / + data pbch (2, 83) / -0.16648550147240 / + data hcount (2, 83) / 1.00000000000000 / + data ascale (2, 83) / 1.00000000000000 / + data refcovcn(2, 83) / 0.93741266608173 / + data refcn (2, 83) / 0.92406067628493 / + data refsys (2, 83) / 1 / + data alphaiw(:,2, 83) / & + & 51.6147800, 50.0629560, 46.1204110, 36.1339090, & + & 27.6118910, 21.4077340, 17.0101490, 13.8592580, & + & 11.5510200, 9.8174290, 8.4832410, 7.4329030, & + & 5.8982610, 4.8394220, 4.0683880, 3.4831190, & + & 3.0243540, 2.2217570, 1.7070420, 1.0988490, & + & 0.7641350, 0.3778150, 0.2228850 / +! REF BiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 83) / 0.27582859685422 / + data refh (3, 83) / -0.13791429842711 / + data gffq (3, 83) / 0.01210874453964 / + data gffh (3, 83) / -0.00605437226982 / + data dftq (3, 83) / 0.14715900000000 / + data dfth (3, 83) / -0.07358900000000 / + data pbcq (3, 83) / 0.27582859685422 / + data pbch (3, 83) / -0.13791429842711 / + data hcount (3, 83) / 2.00000000000000 / + data ascale (3, 83) / 1.00000000000000 / + data refcovcn(3, 83) / 1.87629980305737 / + data refcn (3, 83) / 1.85198679923797 / + data refsys (3, 83) / 1 / + data alphaiw(:,3, 83) / & + & 51.7479250, 50.4406230, 47.0464190, 37.9441110, & + & 29.6097990, 23.2406220, 18.5881070, 15.1912320, & + & 12.6725630, 10.7660510, 9.2914280, 8.1270340, & + & 6.4226970, 5.2472620, 4.3934730, 3.7477030, & + & 3.2435420, 2.3673900, 1.8104910, 1.1585430, & + & 0.8028630, 0.3953020, 0.2327880 / +! REF BiH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (4, 83) / 0.35078446198224 / + data refh (4, 83) / -0.11692815399408 / + data gffq (4, 83) / 0.00713626199163 / + data gffh (4, 83) / -0.00237875399721 / + data dftq (4, 83) / 0.19820500000000 / + data dfth (4, 83) / -0.06606666666667 / + data pbcq (4, 83) / 0.35078446198224 / + data pbch (4, 83) / -0.11692815399408 / + data hcount (4, 83) / 3.00000000000000 / + data ascale (4, 83) / 1.00000000000000 / + data refcovcn(4, 83) / 2.81606433707182 / + data refcn (4, 83) / 2.78228566512913 / + data refsys (4, 83) / 1 / + data alphaiw(:,4, 83) / & + & 51.5178550, 50.4932930, 47.7156380, 39.5948620, & + & 31.5084490, 25.0123180, 20.1276560, 16.4983230, & + & 13.7774350, 11.7031450, 10.0914150, 8.8151820, & + & 6.9437270, 5.6530110, 4.7171930, 4.0113480, & + & 3.4620540, 2.5126730, 1.9137260, 1.2181320, & + & 0.8415320, 0.4127710, 0.2426840 / + data refn(83) / 4 / +! REF Po - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 84) / -0.00000000000003 / + data refh (1, 84) / 0.00000000000000 / + data gffq (1, 84) / 0.00000000000000 / + data gffh (1, 84) / 0.00000000000000 / + data dftq (1, 84) / -0.00000000000003 / + data dfth (1, 84) / 0.00000000000000 / + data pbcq (1, 84) / -0.00000000000003 / + data pbch (1, 84) / 0.00000000000000 / + data hcount (1, 84) / 0.00000000000000 / + data ascale (1, 84) / 1.00000000000000 / + data refcovcn(1, 84) / 0.00000000000000 / + data refcn (1, 84) / 0.00000000000000 / + data refsys (1, 84) / 1 / + data alphaiw(:,1, 84) / & + & 45.7354800, 44.5177550, 41.3554830, 32.9793560, & + & 25.5092680, 19.9242900, 15.8977680, 12.9790260, & + & 10.8242560, 9.1984520, 7.9445240, 6.9570500, & + & 5.5167450, 4.5271540, 3.8097850, 3.2672340, & + & 2.8429600, 2.1014180, 1.6245240, 1.0563850, & + & 0.7399150, 0.3695680, 0.2190670 / +! REF PoH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 84) / 0.13639947209372 / + data refh (2, 84) / -0.13639947209374 / + data gffq (2, 84) / 0.01182405451898 / + data gffh (2, 84) / -0.01182405451898 / + data dftq (2, 84) / 0.01268700000000 / + data dfth (2, 84) / -0.01268500000000 / + data pbcq (2, 84) / 0.13639947209372 / + data pbch (2, 84) / -0.13639947209374 / + data hcount (2, 84) / 1.00000000000000 / + data ascale (2, 84) / 1.00000000000000 / + data refcovcn(2, 84) / 0.93414538043039 / + data refcn (2, 84) / 0.92294227718979 / + data refsys (2, 84) / 1 / + data alphaiw(:,2, 84) / & + & 47.9831520, 46.8085170, 43.7444240, 35.4613210, & + & 27.8088110, 21.9082420, 17.5604940, 14.3629380, & + & 11.9797160, 10.1702660, 8.7691240, 7.6631150, & + & 6.0479100, 4.9390680, 4.1374920, 3.5335950, & + & 3.0634060, 2.2476620, 1.7283170, 1.1162240, & + & 0.7787240, 0.3870890, 0.2289900 / +! REF PoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (3, 84) / 0.28152227750939 / + data refh (3, 84) / -0.14076113875469 / + data gffq (3, 84) / 0.01433772891241 / + data gffh (3, 84) / -0.00716886445621 / + data dftq (3, 84) / 0.01564400000000 / + data dfth (3, 84) / -0.00783200000000 / + data pbcq (3, 84) / 0.28152227750939 / + data pbch (3, 84) / -0.14076113875469 / + data hcount (3, 84) / 2.00000000000000 / + data ascale (3, 84) / 1.00000000000000 / + data refcovcn(3, 84) / 1.86912840672225 / + data refcn (3, 84) / 1.84805374153687 / + data refsys (3, 84) / 1 / + data alphaiw(:,3, 84) / & + & 49.9757880, 48.8536140, 45.9097740, 37.7785020, & + & 29.9993350, 23.8231110, 19.1794330, 15.7185060, & + & 13.1162960, 11.1291240, 9.5845740, 8.3625420, & + & 6.5753180, 5.3486700, 4.4636720, 3.7988870, & + & 3.2830670, 2.3934820, 1.8318420, 1.1759270, & + & 0.8174500, 0.4045760, 0.2388960 / + data refn(84) / 3 / +! REF At - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 85) / -0.00000000000001 / + data refh (1, 85) / 0.00000000000000 / + data gffq (1, 85) / 0.00000000000000 / + data gffh (1, 85) / 0.00000000000000 / + data dftq (1, 85) / -0.00000000000001 / + data dfth (1, 85) / 0.00000000000000 / + data pbcq (1, 85) / -0.00000000000001 / + data pbch (1, 85) / 0.00000000000000 / + data hcount (1, 85) / 0.00000000000000 / + data ascale (1, 85) / 1.00000000000000 / + data refcovcn(1, 85) / 0.00000000000000 / + data refcn (1, 85) / 0.00000000000000 / + data refsys (1, 85) / 1 / + data alphaiw(:,1, 85) / & + & 39.1638670, 38.4250150, 36.4213580, 30.5411780, & + & 24.6134160, 19.7657890, 16.0524090, 13.2471470, & + & 11.1156700, 9.4745710, 8.1909470, 7.1705270, & + & 5.6711490, 4.6378720, 3.8904420, 3.3277200, & + & 2.8899970, 2.1310810, 1.6471780, 1.0734420, & + & 0.7539160, 0.3784910, 0.2250150 / +! REF AtH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (2, 85) / 0.03800677925709 / + data refh (2, 85) / -0.03800677925709 / + data gffq (2, 85) / 0.00000000000000 / + data gffh (2, 85) / 0.00000000000000 / + data dftq (2, 85) / -0.04863100000000 / + data dfth (2, 85) / 0.04863400000000 / + data pbcq (2, 85) / 0.03800677925709 / + data pbch (2, 85) / -0.03800677925709 / + data hcount (2, 85) / 1.00000000000000 / + data ascale (2, 85) / 1.00000000000000 / + data refcovcn(2, 85) / 0.97634132787572 / + data refcn (2, 85) / 0.96642245645142 / + data refsys (2, 85) / 1 / + data alphaiw(:,2, 85) / & + & 42.3026280, 41.5366110, 39.4596880, 33.3254640, & + & 27.0380510, 21.8068890, 17.7463530, 14.6509070, & + & 12.2850030, 10.4566080, 9.0232990, 7.8825660, & + & 6.2059600, 5.0520660, 4.2196050, 3.5950280, & + & 3.1110670, 2.2775460, 1.7510350, 1.1332590, & + & 0.7926970, 0.3959980, 0.2349320 / + data refn(85) / 2 / +! REF Rn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1809 + data refq (1, 86) / 0.00000000000000 / + data refh (1, 86) / 0.00000000000000 / + data gffq (1, 86) / 0.00000000000000 / + data gffh (1, 86) / 0.00000000000000 / + data dftq (1, 86) / 0.00000000000000 / + data dfth (1, 86) / 0.00000000000000 / + data pbcq (1, 86) / 0.00000000000000 / + data pbch (1, 86) / 0.00000000000000 / + data hcount (1, 86) / 0.00000000000000 / + data ascale (1, 86) / 1.00000000000000 / + data refcovcn(1, 86) / 0.00000000000000 / + data refcn (1, 86) / 0.00000000000000 / + data refsys (1, 86) / 1 / + data alphaiw(:,1, 86) / & + & 33.6514050, 33.1852420, 31.8852830, 27.7786920, & + & 23.2154680, 19.1736050, 15.8877090, 13.2945880, & + & 11.2595530, 9.6544200, 8.3760900, 7.3462510, & + & 5.8137240, 4.7476360, 3.9742240, 3.3924070, & + & 2.9410550, 2.1630540, 1.6707900, 1.0904110, & + & 0.7676850, 0.3873300, 0.2309680 / + data refn(86) / 1 / diff --git a/include/pars.fh b/include/pars.fh new file mode 100644 index 0000000..6d40d1a --- /dev/null +++ b/include/pars.fh @@ -0,0 +1,35627 @@ +real*8 pars( 161925) +nlines= 32385 +pars( 1: 100)=(/& +&0.30267000D+01,0.100D+01,0.100D+01,0.91180000D+00,0.91180000D+00& +&,0.20835000D+01,0.200D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.15583000D+01,0.200D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.38944800D+02,0.300D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.22150800D+02,0.300D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.11634454D+04,0.300D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.24441500D+02,0.400D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.14824600D+02,0.400D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.49461900D+03,0.400D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.25748630D+03,0.400D+01,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.17314300D+02,0.500D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.11097500D+02,0.500D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.28373080D+03,0.500D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.16159710D+03,0.500D+01,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.10717770D+03,0.500D+01,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.12140200D+02,0.600D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.81841000D+01,0.600D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.16990300D+03,0.600D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.10295600D+03,0.600D+01,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.71279400D+02,0.600D+01,0.500D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 101: 200)=(/& +&0.49113000D+02,0.600D+01,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.87171000D+01,0.700D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.61380000D+01,0.700D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.10848540D+03,0.700D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.68645800D+02,0.700D+01,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.49113200D+02,0.700D+01,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.34814600D+02,0.700D+01,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.25268500D+02,0.700D+01,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.67180000D+01,0.800D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.48949000D+01,0.800D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.76961300D+02,0.800D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.50125200D+02,0.800D+01,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.36724700D+02,0.800D+01,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.26592900D+02,0.800D+01,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.19654600D+02,0.800D+01,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.15505900D+02,0.800D+01,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.51616000D+01,0.900D+01,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.38825000D+01,0.900D+01,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.55093300D+02,0.900D+01,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.36745300D+02,0.900D+01,0.400D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 201: 300)=(/& 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+&,0.62896000D+01,0.100D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.46823200D+02,0.110D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.26862800D+02,0.110D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.13673272D+04,0.110D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.58745630D+03,0.110D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.33872120D+03,0.110D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 301: 400)=(/& +&0.20376310D+03,0.110D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.13065630D+03,0.110D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.93026300D+02,0.110D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.66842300D+02,0.110D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.49279900D+02,0.110D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.16080286D+04,0.110D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.38353100D+02,0.120D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.23032000D+02,0.120D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.83081560D+03,0.120D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.41821640D+03,0.120D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.25813030D+03,0.120D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.16260820D+03,0.120D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.10761500D+03,0.120D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.78225000D+02,0.120D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.57160500D+02,0.120D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.42677100D+02,0.120D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.98516970D+03,0.120D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.68337580D+03,0.120D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.36290900D+02,0.130D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.22322400D+02,0.130D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 401: 500)=(/& +&0.70582540D+03,0.130D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.37263020D+03,0.130D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.23647800D+03,0.130D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.15209340D+03,0.130D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.10220000D+03,0.130D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.75075500D+02,0.130D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.55341200D+02,0.130D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.41596600D+02,0.130D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.83896480D+03,0.130D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.60346890D+03,0.130D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.54054060D+03,0.130D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.29594700D+02,0.140D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.18850000D+02,0.140D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.49534490D+03,0.140D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.27978630D+03,0.140D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.18451110D+03,0.140D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.12213870D+03,0.140D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.83849800D+02,0.140D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.62534900D+02,0.140D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.46693600D+02,0.140D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 501: 600)=(/& +&0.35455000D+02,0.140D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.59104580D+03,0.140D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.44764230D+03,0.140D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.40896060D+03,0.140D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.31785740D+03,0.140D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&,0.23760400D+02,0.150D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.15668900D+02,0.150D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.35080300D+03,0.150D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.20873310D+03,0.150D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.14234810D+03,0.150D+02,0.500D+01,0.00000000D+00,0.00000000D+00& 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+&,0.86462700D+02,0.380D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.22961906D+04,0.380D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.14958141D+04,0.380D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.12985356D+04,0.380D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.94141210D+03,0.380D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&,0.68496320D+03,0.380D+02,0.150D+02,0.00000000D+00,0.00000000D+00& +&,0.54396270D+03,0.380D+02,0.160D+02,0.00000000D+00,0.00000000D+00& +&,0.42589970D+03,0.380D+02,0.170D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 3601: 3700)=(/& +&0.33586900D+03,0.380D+02,0.180D+02,0.00000000D+00,0.00000000D+00& +&,0.39153529D+04,0.380D+02,0.190D+02,0.00000000D+00,0.00000000D+00& +&,0.28194935D+04,0.380D+02,0.200D+02,0.00000000D+00,0.00000000D+00& +&,0.22604217D+04,0.380D+02,0.210D+02,0.00000000D+00,0.00000000D+00& +&,0.21283951D+04,0.380D+02,0.220D+02,0.00000000D+00,0.00000000D+00& +&,0.19186941D+04,0.380D+02,0.230D+02,0.00000000D+00,0.00000000D+00& 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+&,0.35778710D+03,0.500D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&,0.31050930D+03,0.500D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 6301: 6400)=(/& +&0.26795320D+03,0.500D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.15543698D+04,0.500D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.13385665D+04,0.500D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.11613674D+04,0.500D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.10372812D+04,0.500D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.94177920D+03,0.500D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.72129060D+03,0.500D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.80723580D+03,0.500D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.60961520D+03,0.500D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.66689540D+03,0.500D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.61675220D+03,0.500D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.51444770D+03,0.500D+02,0.470D+02,0.00000000D+00,0.00000000D+00& 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+&,0.52125110D+03,0.520D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.30954390D+03,0.520D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.21148980D+03,0.520D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.14430320D+03,0.520D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.10161240D+03,0.520D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.77297000D+02,0.520D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.58788100D+02,0.520D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.45361300D+02,0.520D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.62440760D+03,0.520D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.49087600D+03,0.520D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.45604000D+03,0.520D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.36295180D+03,0.520D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 6701: 6800)=(/& +&0.28527790D+03,0.520D+02,0.150D+02,0.00000000D+00,0.00000000D+00& +&,0.23790180D+03,0.520D+02,0.160D+02,0.00000000D+00,0.00000000D+00& +&,0.19518610D+03,0.520D+02,0.170D+02,0.00000000D+00,0.00000000D+00& +&,0.16026740D+03,0.520D+02,0.180D+02,0.00000000D+00,0.00000000D+00& +&,0.10193121D+04,0.520D+02,0.190D+02,0.00000000D+00,0.00000000D+00& +&,0.85518820D+03,0.520D+02,0.200D+02,0.00000000D+00,0.00000000D+00& +&,0.70913030D+03,0.520D+02,0.210D+02,0.00000000D+00,0.00000000D+00& +&,0.68712350D+03,0.520D+02,0.220D+02,0.00000000D+00,0.00000000D+00& +&,0.63049010D+03,0.520D+02,0.230D+02,0.00000000D+00,0.00000000D+00& +&,0.49691430D+03,0.520D+02,0.240D+02,0.00000000D+00,0.00000000D+00& +&,0.54441560D+03,0.520D+02,0.250D+02,0.00000000D+00,0.00000000D+00& +&,0.42764390D+03,0.520D+02,0.260D+02,0.00000000D+00,0.00000000D+00& +&,0.45508360D+03,0.520D+02,0.270D+02,0.00000000D+00,0.00000000D+00& +&,0.46784930D+03,0.520D+02,0.280D+02,0.00000000D+00,0.00000000D+00& +&,0.35881670D+03,0.520D+02,0.290D+02,0.00000000D+00,0.00000000D+00& +&,0.37059360D+03,0.520D+02,0.300D+02,0.00000000D+00,0.00000000D+00& +&,0.43811020D+03,0.520D+02,0.310D+02,0.00000000D+00,0.00000000D+00& +&,0.38929970D+03,0.520D+02,0.320D+02,0.00000000D+00,0.00000000D+00& +&,0.33422340D+03,0.520D+02,0.330D+02,0.00000000D+00,0.00000000D+00& +&,0.30105450D+03,0.520D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 6801: 6900)=(/& +&0.26445160D+03,0.520D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.23074260D+03,0.520D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.11441913D+04,0.520D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.10183413D+04,0.520D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.89780430D+03,0.520D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.81010280D+03,0.520D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.74062110D+03,0.520D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.57429320D+03,0.520D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.63974650D+03,0.520D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.48969560D+03,0.520D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.53521890D+03,0.520D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.49709590D+03,0.520D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.41415120D+03,0.520D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.43888610D+03,0.520D+02,0.480D+02,0.00000000D+00,0.00000000D+00& +&,0.54812670D+03,0.520D+02,0.490D+02,0.00000000D+00,0.00000000D+00& +&,0.50996980D+03,0.520D+02,0.500D+02,0.00000000D+00,0.00000000D+00& +&,0.45710570D+03,0.520D+02,0.510D+02,0.00000000D+00,0.00000000D+00& +&,0.42553550D+03,0.520D+02,0.520D+02,0.00000000D+00,0.00000000D+00& +&,0.32517100D+02,0.530D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.22081300D+02,0.530D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 6901: 7000)=(/& +&0.44985120D+03,0.530D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.27373980D+03,0.530D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.19010940D+03,0.530D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.13140510D+03,0.530D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.93456200D+02,0.530D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.71605900D+02,0.530D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.54799000D+02,0.530D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.42495400D+02,0.530D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.53985360D+03,0.530D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.43217920D+03,0.530D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.40476310D+03,0.530D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.32569120D+03,0.530D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&,0.25851210D+03,0.530D+02,0.150D+02,0.00000000D+00,0.00000000D+00& +&,0.21703370D+03,0.530D+02,0.160D+02,0.00000000D+00,0.00000000D+00& +&,0.17923060D+03,0.530D+02,0.170D+02,0.00000000D+00,0.00000000D+00& +&,0.14802160D+03,0.530D+02,0.180D+02,0.00000000D+00,0.00000000D+00& +&,0.88017410D+03,0.530D+02,0.190D+02,0.00000000D+00,0.00000000D+00& +&,0.74793060D+03,0.530D+02,0.200D+02,0.00000000D+00,0.00000000D+00& +&,0.62218410D+03,0.530D+02,0.210D+02,0.00000000D+00,0.00000000D+00& +&,0.60505080D+03,0.530D+02,0.220D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 7001: 7100)=(/& +&0.55631660D+03,0.530D+02,0.230D+02,0.00000000D+00,0.00000000D+00& +&,0.43916600D+03,0.530D+02,0.240D+02,0.00000000D+00,0.00000000D+00& +&,0.48180770D+03,0.530D+02,0.250D+02,0.00000000D+00,0.00000000D+00& +&,0.37922120D+03,0.530D+02,0.260D+02,0.00000000D+00,0.00000000D+00& +&,0.40469290D+03,0.530D+02,0.270D+02,0.00000000D+00,0.00000000D+00& +&,0.41513030D+03,0.530D+02,0.280D+02,0.00000000D+00,0.00000000D+00& +&,0.31896420D+03,0.530D+02,0.290D+02,0.00000000D+00,0.00000000D+00& +&,0.33106510D+03,0.530D+02,0.300D+02,0.00000000D+00,0.00000000D+00& +&,0.39045420D+03,0.530D+02,0.310D+02,0.00000000D+00,0.00000000D+00& +&,0.34977600D+03,0.530D+02,0.320D+02,0.00000000D+00,0.00000000D+00& +&,0.30267430D+03,0.530D+02,0.330D+02,0.00000000D+00,0.00000000D+00& +&,0.27406300D+03,0.530D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&,0.24205560D+03,0.530D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.21228200D+03,0.530D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.98989210D+03,0.530D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.89067230D+03,0.530D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.79002570D+03,0.530D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.71573180D+03,0.530D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.65622760D+03,0.530D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.51167720D+03,0.530D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 7101: 7200)=(/& +&0.56879090D+03,0.530D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.43799920D+03,0.530D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.47824810D+03,0.530D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.44496620D+03,0.530D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.37093440D+03,0.530D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.39376550D+03,0.530D+02,0.480D+02,0.00000000D+00,0.00000000D+00& 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+&0.39595100D+02,0.540D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.46528170D+03,0.540D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.37861340D+03,0.540D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.35729600D+03,0.540D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.29049850D+03,0.540D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&,0.23277860D+03,0.540D+02,0.150D+02,0.00000000D+00,0.00000000D+00& +&,0.19673740D+03,0.540D+02,0.160D+02,0.00000000D+00,0.00000000D+00& +&,0.16353680D+03,0.540D+02,0.170D+02,0.00000000D+00,0.00000000D+00& +&,0.13585920D+03,0.540D+02,0.180D+02,0.00000000D+00,0.00000000D+00& +&,0.75832530D+03,0.540D+02,0.190D+02,0.00000000D+00,0.00000000D+00& +&,0.65153920D+03,0.540D+02,0.200D+02,0.00000000D+00,0.00000000D+00& +&,0.54356310D+03,0.540D+02,0.210D+02,0.00000000D+00,0.00000000D+00& +&,0.53043120D+03,0.540D+02,0.220D+02,0.00000000D+00,0.00000000D+00& +&,0.48865220D+03,0.540D+02,0.230D+02,0.00000000D+00,0.00000000D+00& +&,0.38650670D+03,0.540D+02,0.240D+02,0.00000000D+00,0.00000000D+00& +&,0.42441250D+03,0.540D+02,0.250D+02,0.00000000D+00,0.00000000D+00& +&,0.33482590D+03,0.540D+02,0.260D+02,0.00000000D+00,0.00000000D+00& +&,0.35809540D+03,0.540D+02,0.270D+02,0.00000000D+00,0.00000000D+00& +&,0.36655970D+03,0.540D+02,0.280D+02,0.00000000D+00,0.00000000D+00& +&,0.28228880D+03,0.540D+02,0.290D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 7301: 7400)=(/& +&0.29421380D+03,0.540D+02,0.300D+02,0.00000000D+00,0.00000000D+00& +&,0.34613450D+03,0.540D+02,0.310D+02,0.00000000D+00,0.00000000D+00& +&,0.31242650D+03,0.540D+02,0.320D+02,0.00000000D+00,0.00000000D+00& +&,0.27241100D+03,0.540D+02,0.330D+02,0.00000000D+00,0.00000000D+00& +&,0.24792750D+03,0.540D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&,0.22015810D+03,0.540D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.19406990D+03,0.540D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.85452230D+03,0.540D+02,0.370D+02,0.00000000D+00,0.00000000D+00& 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+&,0.51242690D+03,0.780D+02,0.760D+02,0.00000000D+00,0.00000000D+00& +&,0.46966640D+03,0.780D+02,0.770D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 15401: 15500)=(/& +&0.39114480D+03,0.780D+02,0.780D+02,0.00000000D+00,0.00000000D+00& +&,0.31643100D+02,0.790D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.21405700D+02,0.790D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.48271200D+03,0.790D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.27848740D+03,0.790D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.18878590D+03,0.790D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.12878430D+03,0.790D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.91021000D+02,0.790D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.69577200D+02,0.790D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.53225800D+02,0.790D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.41316600D+02,0.790D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.57775500D+03,0.790D+02,0.110D+02,0.00000000D+00,0.00000000D+00& 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+&0.73461520D+03,0.790D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.67055170D+03,0.790D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.51941000D+03,0.790D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.57874610D+03,0.790D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.44259210D+03,0.790D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.48280890D+03,0.790D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.44812160D+03,0.790D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.37494860D+03,0.790D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.39541490D+03,0.790D+02,0.480D+02,0.00000000D+00,0.00000000D+00& +&,0.49465360D+03,0.790D+02,0.490D+02,0.00000000D+00,0.00000000D+00& +&,0.45775290D+03,0.790D+02,0.500D+02,0.00000000D+00,0.00000000D+00& +&,0.40894270D+03,0.790D+02,0.510D+02,0.00000000D+00,0.00000000D+00& +&,0.38029110D+03,0.790D+02,0.520D+02,0.00000000D+00,0.00000000D+00& +&,0.34494080D+03,0.790D+02,0.530D+02,0.00000000D+00,0.00000000D+00& 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+&,0.40370590D+03,0.800D+02,0.310D+02,0.00000000D+00,0.00000000D+00& +&,0.35784550D+03,0.800D+02,0.320D+02,0.00000000D+00,0.00000000D+00& +&,0.30703710D+03,0.800D+02,0.330D+02,0.00000000D+00,0.00000000D+00& +&,0.27676970D+03,0.800D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&,0.24349600D+03,0.800D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.21293560D+03,0.800D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.10744128D+04,0.800D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.94720110D+03,0.800D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.83242220D+03,0.800D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.74998240D+03,0.800D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 16001: 16100)=(/& +&0.68523850D+03,0.800D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.53145620D+03,0.800D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.59192160D+03,0.800D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.45328020D+03,0.800D+02,0.440D+02,0.00000000D+00,0.00000000D+00& 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+&,0.10712093D+04,0.800D+02,0.590D+02,0.00000000D+00,0.00000000D+00& +&,0.10290835D+04,0.800D+02,0.600D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 16101: 16200)=(/& +&0.10033846D+04,0.800D+02,0.610D+02,0.00000000D+00,0.00000000D+00& +&,0.97972320D+03,0.800D+02,0.620D+02,0.00000000D+00,0.00000000D+00& +&,0.95873970D+03,0.800D+02,0.630D+02,0.00000000D+00,0.00000000D+00& +&,0.75756310D+03,0.800D+02,0.640D+02,0.00000000D+00,0.00000000D+00& +&,0.84922660D+03,0.800D+02,0.650D+02,0.00000000D+00,0.00000000D+00& +&,0.81952610D+03,0.800D+02,0.660D+02,0.00000000D+00,0.00000000D+00& +&,0.86529630D+03,0.800D+02,0.670D+02,0.00000000D+00,0.00000000D+00& +&,0.84694850D+03,0.800D+02,0.680D+02,0.00000000D+00,0.00000000D+00& +&,0.83044190D+03,0.800D+02,0.690D+02,0.00000000D+00,0.00000000D+00& +&,0.82053560D+03,0.800D+02,0.700D+02,0.00000000D+00,0.00000000D+00& +&,0.69354790D+03,0.800D+02,0.710D+02,0.00000000D+00,0.00000000D+00& +&,0.68391950D+03,0.800D+02,0.720D+02,0.00000000D+00,0.00000000D+00& +&,0.62592010D+03,0.800D+02,0.730D+02,0.00000000D+00,0.00000000D+00& +&,0.53051690D+03,0.800D+02,0.740D+02,0.00000000D+00,0.00000000D+00& +&,0.54005040D+03,0.800D+02,0.750D+02,0.00000000D+00,0.00000000D+00& +&,0.49085310D+03,0.800D+02,0.760D+02,0.00000000D+00,0.00000000D+00& +&,0.45068210D+03,0.800D+02,0.770D+02,0.00000000D+00,0.00000000D+00& +&,0.37600960D+03,0.800D+02,0.780D+02,0.00000000D+00,0.00000000D+00& +&,0.35193500D+03,0.800D+02,0.790D+02,0.00000000D+00,0.00000000D+00& +&,0.36207550D+03,0.800D+02,0.800D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 16201: 16300)=(/& +&0.45565900D+02,0.810D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.29383200D+02,0.810D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.84156200D+03,0.810D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.44509900D+03,0.810D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.28743460D+03,0.810D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.18891370D+03,0.810D+02,0.600D+01,0.00000000D+00,0.00000000D+00& 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+&,0.34115420D+03,0.810D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.29394640D+03,0.810D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.18646164D+04,0.810D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.15547036D+04,0.810D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.13341432D+04,0.810D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.11843558D+04,0.810D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 16401: 16500)=(/& +&0.10716858D+04,0.810D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.81713880D+03,0.810D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.91594930D+03,0.810D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.68833610D+03,0.810D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.75141170D+03,0.810D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.69349420D+03,0.810D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.58127400D+03,0.810D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.60745600D+03,0.810D+02,0.480D+02,0.00000000D+00,0.00000000D+00& 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+&,0.14534745D+04,0.820D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.12598691D+04,0.820D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 16801: 16900)=(/& +&0.11249617D+04,0.820D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.10214733D+04,0.820D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.78299060D+03,0.820D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.87595820D+03,0.820D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.66216750D+03,0.820D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.72370460D+03,0.820D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.66938820D+03,0.820D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.55927100D+03,0.820D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.58793680D+03,0.820D+02,0.480D+02,0.00000000D+00,0.00000000D+00& +&,0.74387970D+03,0.820D+02,0.490D+02,0.00000000D+00,0.00000000D+00& +&,0.68057520D+03,0.820D+02,0.500D+02,0.00000000D+00,0.00000000D+00& +&,0.60037140D+03,0.820D+02,0.510D+02,0.00000000D+00,0.00000000D+00& +&,0.55368260D+03,0.820D+02,0.520D+02,0.00000000D+00,0.00000000D+00& +&,0.49748720D+03,0.820D+02,0.530D+02,0.00000000D+00,0.00000000D+00& +&,0.44470070D+03,0.820D+02,0.540D+02,0.00000000D+00,0.00000000D+00& +&,0.20646687D+04,0.820D+02,0.550D+02,0.00000000D+00,0.00000000D+00& +&,0.18594085D+04,0.820D+02,0.560D+02,0.00000000D+00,0.00000000D+00& +&,0.16164677D+04,0.820D+02,0.570D+02,0.00000000D+00,0.00000000D+00& +&,0.71062890D+03,0.820D+02,0.580D+02,0.00000000D+00,0.27991000D+01& +&,0.16419885D+04,0.820D+02,0.590D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 16901: 17000)=(/& +&0.15739763D+04,0.820D+02,0.600D+02,0.00000000D+00,0.00000000D+00& +&,0.15337469D+04,0.820D+02,0.610D+02,0.00000000D+00,0.00000000D+00& +&,0.14968291D+04,0.820D+02,0.620D+02,0.00000000D+00,0.00000000D+00& +&,0.14640624D+04,0.820D+02,0.630D+02,0.00000000D+00,0.00000000D+00& +&,0.11380979D+04,0.820D+02,0.640D+02,0.00000000D+00,0.00000000D+00& +&,0.13034316D+04,0.820D+02,0.650D+02,0.00000000D+00,0.00000000D+00& +&,0.12545335D+04,0.820D+02,0.660D+02,0.00000000D+00,0.00000000D+00& +&,0.13170177D+04,0.820D+02,0.670D+02,0.00000000D+00,0.00000000D+00& +&,0.12886907D+04,0.820D+02,0.680D+02,0.00000000D+00,0.00000000D+00& +&,0.12629662D+04,0.820D+02,0.690D+02,0.00000000D+00,0.00000000D+00& +&,0.12487891D+04,0.820D+02,0.700D+02,0.00000000D+00,0.00000000D+00& +&,0.10439034D+04,0.820D+02,0.710D+02,0.00000000D+00,0.00000000D+00& +&,0.10154887D+04,0.820D+02,0.720D+02,0.00000000D+00,0.00000000D+00& +&,0.92083050D+03,0.820D+02,0.730D+02,0.00000000D+00,0.00000000D+00& +&,0.77385260D+03,0.820D+02,0.740D+02,0.00000000D+00,0.00000000D+00& +&,0.78529450D+03,0.820D+02,0.750D+02,0.00000000D+00,0.00000000D+00& +&,0.70790090D+03,0.820D+02,0.760D+02,0.00000000D+00,0.00000000D+00& +&,0.64554700D+03,0.820D+02,0.770D+02,0.00000000D+00,0.00000000D+00& +&,0.53402070D+03,0.820D+02,0.780D+02,0.00000000D+00,0.00000000D+00& +&,0.49813010D+03,0.820D+02,0.790D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 17001: 17100)=(/& 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+&,0.52626000D+03,0.840D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.41768440D+03,0.840D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 17501: 17600)=(/& +&0.32771360D+03,0.840D+02,0.150D+02,0.00000000D+00,0.00000000D+00& +&,0.27309950D+03,0.840D+02,0.160D+02,0.00000000D+00,0.00000000D+00& +&,0.22398500D+03,0.840D+02,0.170D+02,0.00000000D+00,0.00000000D+00& +&,0.18392230D+03,0.840D+02,0.180D+02,0.00000000D+00,0.00000000D+00& +&,0.11891902D+04,0.840D+02,0.190D+02,0.00000000D+00,0.00000000D+00& +&,0.99221250D+03,0.840D+02,0.200D+02,0.00000000D+00,0.00000000D+00& +&,0.82178250D+03,0.840D+02,0.210D+02,0.00000000D+00,0.00000000D+00& +&,0.79553840D+03,0.840D+02,0.220D+02,0.00000000D+00,0.00000000D+00& +&,0.72956570D+03,0.840D+02,0.230D+02,0.00000000D+00,0.00000000D+00& +&,0.57517310D+03,0.840D+02,0.240D+02,0.00000000D+00,0.00000000D+00& +&,0.62948100D+03,0.840D+02,0.250D+02,0.00000000D+00,0.00000000D+00& +&,0.49459140D+03,0.840D+02,0.260D+02,0.00000000D+00,0.00000000D+00& +&,0.52549790D+03,0.840D+02,0.270D+02,0.00000000D+00,0.00000000D+00& +&,0.54053270D+03,0.840D+02,0.280D+02,0.00000000D+00,0.00000000D+00& +&,0.41478690D+03,0.840D+02,0.290D+02,0.00000000D+00,0.00000000D+00& +&,0.42746160D+03,0.840D+02,0.300D+02,0.00000000D+00,0.00000000D+00& +&,0.50536000D+03,0.840D+02,0.310D+02,0.00000000D+00,0.00000000D+00& +&,0.44808220D+03,0.840D+02,0.320D+02,0.00000000D+00,0.00000000D+00& +&,0.38408530D+03,0.840D+02,0.330D+02,0.00000000D+00,0.00000000D+00& +&,0.34572660D+03,0.840D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 17601: 17700)=(/& +&0.30354480D+03,0.840D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.26479780D+03,0.840D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.13343692D+04,0.840D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.11818604D+04,0.840D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.10398622D+04,0.840D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.93720360D+03,0.840D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.85623980D+03,0.840D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.66336080D+03,0.840D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.73919570D+03,0.840D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.56531410D+03,0.840D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.61769980D+03,0.840D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.57350990D+03,0.840D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.47823360D+03,0.840D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.50616860D+03,0.840D+02,0.480D+02,0.00000000D+00,0.00000000D+00& +&,0.63278330D+03,0.840D+02,0.490D+02,0.00000000D+00,0.00000000D+00& +&,0.58760970D+03,0.840D+02,0.500D+02,0.00000000D+00,0.00000000D+00& +&,0.52587280D+03,0.840D+02,0.510D+02,0.00000000D+00,0.00000000D+00& +&,0.48916400D+03,0.840D+02,0.520D+02,0.00000000D+00,0.00000000D+00& +&,0.44353000D+03,0.840D+02,0.530D+02,0.00000000D+00,0.00000000D+00& +&,0.39983350D+03,0.840D+02,0.540D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 17701: 17800)=(/& 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+&,0.10363788D+04,0.840D+02,0.690D+02,0.00000000D+00,0.00000000D+00& +&,0.10240338D+04,0.840D+02,0.700D+02,0.00000000D+00,0.00000000D+00& +&,0.86580300D+03,0.840D+02,0.710D+02,0.00000000D+00,0.00000000D+00& +&,0.85504390D+03,0.840D+02,0.720D+02,0.00000000D+00,0.00000000D+00& +&,0.78248020D+03,0.840D+02,0.730D+02,0.00000000D+00,0.00000000D+00& +&,0.66238200D+03,0.840D+02,0.740D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 17801: 17900)=(/& +&0.67449800D+03,0.840D+02,0.750D+02,0.00000000D+00,0.00000000D+00& +&,0.61277720D+03,0.840D+02,0.760D+02,0.00000000D+00,0.00000000D+00& +&,0.56231000D+03,0.840D+02,0.770D+02,0.00000000D+00,0.00000000D+00& +&,0.46825250D+03,0.840D+02,0.780D+02,0.00000000D+00,0.00000000D+00& +&,0.43792710D+03,0.840D+02,0.790D+02,0.00000000D+00,0.00000000D+00& +&,0.45080740D+03,0.840D+02,0.800D+02,0.00000000D+00,0.00000000D+00& +&,0.65074290D+03,0.840D+02,0.810D+02,0.00000000D+00,0.00000000D+00& +&,0.63822510D+03,0.840D+02,0.820D+02,0.00000000D+00,0.00000000D+00& +&,0.58861880D+03,0.840D+02,0.830D+02,0.00000000D+00,0.00000000D+00& +&,0.56260110D+03,0.840D+02,0.840D+02,0.00000000D+00,0.00000000D+00& +&,0.38046800D+02,0.850D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.25807100D+02,0.850D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.53565210D+03,0.850D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.32315400D+03,0.850D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.22339710D+03,0.850D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&,0.15398830D+03,0.850D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.10936180D+03,0.850D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.83743700D+02,0.850D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.64079700D+02,0.850D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.49704300D+02,0.850D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 17901: 18000)=(/& +&0.64255990D+03,0.850D+02,0.110D+02,0.00000000D+00,0.00000000D+00& +&,0.51104720D+03,0.850D+02,0.120D+02,0.00000000D+00,0.00000000D+00& +&,0.47738160D+03,0.850D+02,0.130D+02,0.00000000D+00,0.00000000D+00& +&,0.38289140D+03,0.850D+02,0.140D+02,0.00000000D+00,0.00000000D+00& +&,0.30317170D+03,0.850D+02,0.150D+02,0.00000000D+00,0.00000000D+00& +&,0.25418990D+03,0.850D+02,0.160D+02,0.00000000D+00,0.00000000D+00& +&,0.20969510D+03,0.850D+02,0.170D+02,0.00000000D+00,0.00000000D+00& +&,0.17306680D+03,0.850D+02,0.180D+02,0.00000000D+00,0.00000000D+00& +&,0.10486754D+04,0.850D+02,0.190D+02,0.00000000D+00,0.00000000D+00& +&,0.88679380D+03,0.850D+02,0.200D+02,0.00000000D+00,0.00000000D+00& +&,0.73687680D+03,0.850D+02,0.210D+02,0.00000000D+00,0.00000000D+00& +&,0.71582420D+03,0.850D+02,0.220D+02,0.00000000D+00,0.00000000D+00& +&,0.65777000D+03,0.850D+02,0.230D+02,0.00000000D+00,0.00000000D+00& +&,0.51922800D+03,0.850D+02,0.240D+02,0.00000000D+00,0.00000000D+00& +&,0.56918500D+03,0.850D+02,0.250D+02,0.00000000D+00,0.00000000D+00& +&,0.44794120D+03,0.850D+02,0.260D+02,0.00000000D+00,0.00000000D+00& +&,0.47740460D+03,0.850D+02,0.270D+02,0.00000000D+00,0.00000000D+00& +&,0.49002960D+03,0.850D+02,0.280D+02,0.00000000D+00,0.00000000D+00& +&,0.37654500D+03,0.850D+02,0.290D+02,0.00000000D+00,0.00000000D+00& +&,0.39005450D+03,0.850D+02,0.300D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 18001: 18100)=(/& +&0.46013230D+03,0.850D+02,0.310D+02,0.00000000D+00,0.00000000D+00& +&,0.41119140D+03,0.850D+02,0.320D+02,0.00000000D+00,0.00000000D+00& +&,0.35508990D+03,0.850D+02,0.330D+02,0.00000000D+00,0.00000000D+00& +&,0.32115720D+03,0.850D+02,0.340D+02,0.00000000D+00,0.00000000D+00& +&,0.28336260D+03,0.850D+02,0.350D+02,0.00000000D+00,0.00000000D+00& +&,0.24831690D+03,0.850D+02,0.360D+02,0.00000000D+00,0.00000000D+00& +&,0.11787843D+04,0.850D+02,0.370D+02,0.00000000D+00,0.00000000D+00& +&,0.10561781D+04,0.850D+02,0.380D+02,0.00000000D+00,0.00000000D+00& +&,0.93492800D+03,0.850D+02,0.390D+02,0.00000000D+00,0.00000000D+00& +&,0.84595890D+03,0.850D+02,0.400D+02,0.00000000D+00,0.00000000D+00& +&,0.77500770D+03,0.850D+02,0.410D+02,0.00000000D+00,0.00000000D+00& +&,0.60351860D+03,0.850D+02,0.420D+02,0.00000000D+00,0.00000000D+00& +&,0.67120920D+03,0.850D+02,0.430D+02,0.00000000D+00,0.00000000D+00& +&,0.51618070D+03,0.850D+02,0.440D+02,0.00000000D+00,0.00000000D+00& +&,0.56361340D+03,0.850D+02,0.450D+02,0.00000000D+00,0.00000000D+00& +&,0.52417160D+03,0.850D+02,0.460D+02,0.00000000D+00,0.00000000D+00& +&,0.43716280D+03,0.850D+02,0.470D+02,0.00000000D+00,0.00000000D+00& +&,0.46363160D+03,0.850D+02,0.480D+02,0.00000000D+00,0.00000000D+00& +&,0.57648690D+03,0.850D+02,0.490D+02,0.00000000D+00,0.00000000D+00& +&,0.53857130D+03,0.850D+02,0.500D+02,0.00000000D+00,0.00000000D+00& +&/) +pars( 18101: 18200)=(/& +&0.48503660D+03,0.850D+02,0.510D+02,0.00000000D+00,0.00000000D+00& +&,0.45297260D+03,0.850D+02,0.520D+02,0.00000000D+00,0.00000000D+00& +&,0.41249290D+03,0.850D+02,0.530D+02,0.00000000D+00,0.00000000D+00& +&,0.37339600D+03,0.850D+02,0.540D+02,0.00000000D+00,0.00000000D+00& +&,0.14375237D+04,0.850D+02,0.550D+02,0.00000000D+00,0.00000000D+00& +&,0.13427557D+04,0.850D+02,0.560D+02,0.00000000D+00,0.00000000D+00& +&,0.11918004D+04,0.850D+02,0.570D+02,0.00000000D+00,0.00000000D+00& +&,0.57219880D+03,0.850D+02,0.580D+02,0.00000000D+00,0.27991000D+01& +&,0.11941552D+04,0.850D+02,0.590D+02,0.00000000D+00,0.00000000D+00& +&,0.11484879D+04,0.850D+02,0.600D+02,0.00000000D+00,0.00000000D+00& +&,0.11201674D+04,0.850D+02,0.610D+02,0.00000000D+00,0.00000000D+00& +&,0.10940580D+04,0.850D+02,0.620D+02,0.00000000D+00,0.00000000D+00& +&,0.10709219D+04,0.850D+02,0.630D+02,0.00000000D+00,0.00000000D+00& +&,0.85263060D+03,0.850D+02,0.640D+02,0.00000000D+00,0.00000000D+00& +&,0.94504500D+03,0.850D+02,0.650D+02,0.00000000D+00,0.00000000D+00& +&,0.91333710D+03,0.850D+02,0.660D+02,0.00000000D+00,0.00000000D+00& +&,0.96825870D+03,0.850D+02,0.670D+02,0.00000000D+00,0.00000000D+00& +&,0.94792020D+03,0.850D+02,0.680D+02,0.00000000D+00,0.00000000D+00& 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+&,0.54287440D+03,0.850D+02,0.830D+02,0.00000000D+00,0.00000000D+00& +&,0.52058720D+03,0.850D+02,0.840D+02,0.00000000D+00,0.00000000D+00& +&,0.48365360D+03,0.850D+02,0.850D+02,0.00000000D+00,0.00000000D+00& +&,0.35275000D+02,0.860D+02,0.100D+01,0.00000000D+00,0.91180000D+00& +&,0.24288600D+02,0.860D+02,0.200D+01,0.00000000D+00,0.00000000D+00& +&,0.47129940D+03,0.860D+02,0.300D+01,0.00000000D+00,0.00000000D+00& +&,0.29040790D+03,0.860D+02,0.400D+01,0.00000000D+00,0.00000000D+00& +&,0.20366210D+03,0.860D+02,0.500D+01,0.00000000D+00,0.00000000D+00& +&/) +pars( 18301: 18400)=(/& +&0.14199460D+03,0.860D+02,0.600D+01,0.00000000D+00,0.00000000D+00& +&,0.10173400D+03,0.860D+02,0.700D+01,0.00000000D+00,0.00000000D+00& +&,0.78399300D+02,0.860D+02,0.800D+01,0.00000000D+00,0.00000000D+00& +&,0.60320800D+02,0.860D+02,0.900D+01,0.00000000D+00,0.00000000D+00& +&,0.46997000D+02,0.860D+02,0.100D+02,0.00000000D+00,0.00000000D+00& +&,0.56630470D+03,0.860D+02,0.110D+02,0.00000000D+00,0.00000000D+00& 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+&,0.66665150D+03,0.111D+03,0.660D+02,0.96840000D+00,0.00000000D+00& +&,0.69407420D+03,0.111D+03,0.670D+02,0.96840000D+00,0.00000000D+00& +&/) +pars( 26601: 26700)=(/& +&0.67884860D+03,0.111D+03,0.680D+02,0.96840000D+00,0.00000000D+00& +&,0.66485800D+03,0.111D+03,0.690D+02,0.96840000D+00,0.00000000D+00& +&,0.65799220D+03,0.111D+03,0.700D+02,0.96840000D+00,0.00000000D+00& +&,0.54208720D+03,0.111D+03,0.710D+02,0.96840000D+00,0.00000000D+00& +&,0.51742950D+03,0.111D+03,0.720D+02,0.96840000D+00,0.00000000D+00& +&,0.46327240D+03,0.111D+03,0.730D+02,0.96840000D+00,0.00000000D+00& +&,0.38490910D+03,0.111D+03,0.740D+02,0.96840000D+00,0.00000000D+00& +&,0.38879710D+03,0.111D+03,0.750D+02,0.96840000D+00,0.00000000D+00& +&,0.34639970D+03,0.111D+03,0.760D+02,0.96840000D+00,0.00000000D+00& +&,0.31281320D+03,0.111D+03,0.770D+02,0.96840000D+00,0.00000000D+00& +&,0.25572890D+03,0.111D+03,0.780D+02,0.96840000D+00,0.00000000D+00& +&,0.23740440D+03,0.111D+03,0.790D+02,0.96840000D+00,0.00000000D+00& +&,0.24279190D+03,0.111D+03,0.800D+02,0.96840000D+00,0.00000000D+00& +&,0.37972090D+03,0.111D+03,0.810D+02,0.96840000D+00,0.00000000D+00& +&,0.36256490D+03,0.111D+03,0.820D+02,0.96840000D+00,0.00000000D+00& +&,0.32393500D+03,0.111D+03,0.830D+02,0.96840000D+00,0.00000000D+00& +&,0.30383030D+03,0.111D+03,0.840D+02,0.96840000D+00,0.00000000D+00& +&,0.27473150D+03,0.111D+03,0.850D+02,0.96840000D+00,0.00000000D+00& +&,0.24706350D+03,0.111D+03,0.860D+02,0.96840000D+00,0.00000000D+00& +&,0.10521318D+04,0.111D+03,0.870D+02,0.96840000D+00,0.00000000D+00& +&/) +pars( 26701: 26800)=(/& +&0.96974210D+03,0.111D+03,0.880D+02,0.96840000D+00,0.00000000D+00& +&,0.83486500D+03,0.111D+03,0.890D+02,0.96840000D+00,0.00000000D+00& +&,0.72693870D+03,0.111D+03,0.900D+02,0.96840000D+00,0.00000000D+00& +&,0.73265540D+03,0.111D+03,0.910D+02,0.96840000D+00,0.00000000D+00& +&,0.70879360D+03,0.111D+03,0.920D+02,0.96840000D+00,0.00000000D+00& +&,0.74391900D+03,0.111D+03,0.930D+02,0.96840000D+00,0.00000000D+00& +&,0.71791000D+03,0.111D+03,0.940D+02,0.96840000D+00,0.00000000D+00& +&,0.34995200D+02,0.111D+03,0.101D+03,0.96840000D+00,0.00000000D+00& +&,0.12582450D+03,0.111D+03,0.103D+03,0.96840000D+00,0.98650000D+00& +&,0.15832680D+03,0.111D+03,0.104D+03,0.96840000D+00,0.98080000D+00& +&,0.11340160D+03,0.111D+03,0.105D+03,0.96840000D+00,0.97060000D+00& +&,0.82014400D+02,0.111D+03,0.106D+03,0.96840000D+00,0.98680000D+00& +&,0.54445400D+02,0.111D+03,0.107D+03,0.96840000D+00,0.99440000D+00& +&,0.38122700D+02,0.111D+03,0.108D+03,0.96840000D+00,0.99250000D+00& +&,0.24956000D+02,0.111D+03,0.109D+03,0.96840000D+00,0.99820000D+00& +&,0.18610520D+03,0.111D+03,0.111D+03,0.96840000D+00,0.96840000D+00& +&,0.31991300D+02,0.112D+03,0.100D+01,0.96280000D+00,0.91180000D+00& +&,0.19464800D+02,0.112D+03,0.200D+01,0.96280000D+00,0.00000000D+00& +&,0.67003300D+03,0.112D+03,0.300D+01,0.96280000D+00,0.00000000D+00& +&,0.34026020D+03,0.112D+03,0.400D+01,0.96280000D+00,0.00000000D+00& +&/) +pars( 26801: 26900)=(/& +&0.21221800D+03,0.112D+03,0.500D+01,0.96280000D+00,0.00000000D+00& +&,0.13492270D+03,0.112D+03,0.600D+01,0.96280000D+00,0.00000000D+00& +&,0.89964600D+02,0.112D+03,0.700D+01,0.96280000D+00,0.00000000D+00& +&,0.65760900D+02,0.112D+03,0.800D+01,0.96280000D+00,0.00000000D+00& +&,0.48286500D+02,0.112D+03,0.900D+01,0.96280000D+00,0.00000000D+00& +&,0.36191100D+02,0.112D+03,0.100D+02,0.96280000D+00,0.00000000D+00& +&,0.79475970D+03,0.112D+03,0.110D+02,0.96280000D+00,0.00000000D+00& +&,0.55459670D+03,0.112D+03,0.120D+02,0.96280000D+00,0.00000000D+00& +&,0.49208290D+03,0.112D+03,0.130D+02,0.96280000D+00,0.00000000D+00& +&,0.36758110D+03,0.112D+03,0.140D+02,0.96280000D+00,0.00000000D+00& +&,0.27352680D+03,0.112D+03,0.150D+02,0.96280000D+00,0.00000000D+00& +&,0.21994890D+03,0.112D+03,0.160D+02,0.96280000D+00,0.00000000D+00& +&,0.17413990D+03,0.112D+03,0.170D+02,0.96280000D+00,0.00000000D+00& +&,0.13851900D+03,0.112D+03,0.180D+02,0.96280000D+00,0.00000000D+00& 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+&,0.32187320D+03,0.112D+03,0.330D+02,0.96280000D+00,0.00000000D+00& +&,0.28171730D+03,0.112D+03,0.340D+02,0.96280000D+00,0.00000000D+00& +&,0.24015650D+03,0.112D+03,0.350D+02,0.96280000D+00,0.00000000D+00& +&,0.20374730D+03,0.112D+03,0.360D+02,0.96280000D+00,0.00000000D+00& +&,0.14776556D+04,0.112D+03,0.370D+02,0.96280000D+00,0.00000000D+00& +&,0.12109593D+04,0.112D+03,0.380D+02,0.96280000D+00,0.00000000D+00& +&,0.10281365D+04,0.112D+03,0.390D+02,0.96280000D+00,0.00000000D+00& +&,0.90577500D+03,0.112D+03,0.400D+02,0.96280000D+00,0.00000000D+00& +&,0.81492890D+03,0.112D+03,0.410D+02,0.96280000D+00,0.00000000D+00& +&,0.61402650D+03,0.112D+03,0.420D+02,0.96280000D+00,0.00000000D+00& +&,0.69144970D+03,0.112D+03,0.430D+02,0.96280000D+00,0.00000000D+00& +&,0.51267590D+03,0.112D+03,0.440D+02,0.96280000D+00,0.00000000D+00& +&/) +pars( 27001: 27100)=(/& +&0.56100100D+03,0.112D+03,0.450D+02,0.96280000D+00,0.00000000D+00& +&,0.51564570D+03,0.112D+03,0.460D+02,0.96280000D+00,0.00000000D+00& 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+&,0.13196608D+04,0.181D+03,0.690D+02,0.92670000D+00,0.00000000D+00& +&,0.13051597D+04,0.181D+03,0.700D+02,0.92670000D+00,0.00000000D+00& +&,0.10865229D+04,0.181D+03,0.710D+02,0.92670000D+00,0.00000000D+00& +&,0.10501050D+04,0.181D+03,0.720D+02,0.92670000D+00,0.00000000D+00& +&,0.94898330D+03,0.181D+03,0.730D+02,0.92670000D+00,0.00000000D+00& +&,0.79601210D+03,0.181D+03,0.740D+02,0.92670000D+00,0.00000000D+00& +&,0.80654170D+03,0.181D+03,0.750D+02,0.92670000D+00,0.00000000D+00& +&,0.72504930D+03,0.181D+03,0.760D+02,0.92670000D+00,0.00000000D+00& +&,0.65978220D+03,0.181D+03,0.770D+02,0.92670000D+00,0.00000000D+00& +&,0.54489940D+03,0.181D+03,0.780D+02,0.92670000D+00,0.00000000D+00& +&,0.50792100D+03,0.181D+03,0.790D+02,0.92670000D+00,0.00000000D+00& +&,0.52062730D+03,0.181D+03,0.800D+02,0.92670000D+00,0.00000000D+00& +&,0.78494960D+03,0.181D+03,0.810D+02,0.92670000D+00,0.00000000D+00& +&,0.75725660D+03,0.181D+03,0.820D+02,0.92670000D+00,0.00000000D+00& 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+&,0.32309330D+03,0.181D+03,0.104D+03,0.92670000D+00,0.98080000D+00& +&,0.23925450D+03,0.181D+03,0.105D+03,0.92670000D+00,0.97060000D+00& +&,0.17739330D+03,0.181D+03,0.106D+03,0.92670000D+00,0.98680000D+00& +&,0.12133560D+03,0.181D+03,0.107D+03,0.92670000D+00,0.99440000D+00& +&,0.87298300D+02,0.181D+03,0.108D+03,0.92670000D+00,0.99250000D+00& +&,0.59255000D+02,0.181D+03,0.109D+03,0.92670000D+00,0.99820000D+00& +&,0.37528460D+03,0.181D+03,0.111D+03,0.92670000D+00,0.96840000D+00& +&,0.58220680D+03,0.181D+03,0.112D+03,0.92670000D+00,0.96280000D+00& +&/) +pars( 71501: 71600)=(/& +&0.57956000D+03,0.181D+03,0.113D+03,0.92670000D+00,0.96480000D+00& +&,0.45468720D+03,0.181D+03,0.114D+03,0.92670000D+00,0.95070000D+00& +&,0.36616070D+03,0.181D+03,0.115D+03,0.92670000D+00,0.99470000D+00& +&,0.30633030D+03,0.181D+03,0.116D+03,0.92670000D+00,0.99480000D+00& +&,0.24776880D+03,0.181D+03,0.117D+03,0.92670000D+00,0.99720000D+00& +&,0.51164600D+03,0.181D+03,0.119D+03,0.92670000D+00,0.97670000D+00& +&,0.10224025D+04,0.181D+03,0.120D+03,0.92670000D+00,0.98310000D+00& +&,0.50090730D+03,0.181D+03,0.121D+03,0.92670000D+00,0.18627000D+01& +&,0.48349150D+03,0.181D+03,0.122D+03,0.92670000D+00,0.18299000D+01& +&,0.47405210D+03,0.181D+03,0.123D+03,0.92670000D+00,0.19138000D+01& +&,0.47089950D+03,0.181D+03,0.124D+03,0.92670000D+00,0.18269000D+01& +&,0.42804350D+03,0.181D+03,0.125D+03,0.92670000D+00,0.16406000D+01& +&,0.39493390D+03,0.181D+03,0.126D+03,0.92670000D+00,0.16483000D+01& +&,0.37686900D+03,0.181D+03,0.127D+03,0.92670000D+00,0.17149000D+01& +&,0.36882120D+03,0.181D+03,0.128D+03,0.92670000D+00,0.17937000D+01& +&,0.36776620D+03,0.181D+03,0.129D+03,0.92670000D+00,0.95760000D+00& +&,0.33940980D+03,0.181D+03,0.130D+03,0.92670000D+00,0.19419000D+01& +&,0.57125400D+03,0.181D+03,0.131D+03,0.92670000D+00,0.96010000D+00& +&,0.49237270D+03,0.181D+03,0.132D+03,0.92670000D+00,0.94340000D+00& +&,0.43551000D+03,0.181D+03,0.133D+03,0.92670000D+00,0.98890000D+00& +&/) +pars( 71601: 71700)=(/& +&0.39431080D+03,0.181D+03,0.134D+03,0.92670000D+00,0.99010000D+00& +&,0.34421330D+03,0.181D+03,0.135D+03,0.92670000D+00,0.99740000D+00& +&,0.60811700D+03,0.181D+03,0.137D+03,0.92670000D+00,0.97380000D+00& +&,0.12478398D+04,0.181D+03,0.138D+03,0.92670000D+00,0.98010000D+00& +&,0.92281660D+03,0.181D+03,0.139D+03,0.92670000D+00,0.19153000D+01& +&,0.66415540D+03,0.181D+03,0.140D+03,0.92670000D+00,0.19355000D+01& +&,0.67092560D+03,0.181D+03,0.141D+03,0.92670000D+00,0.19545000D+01& +&,0.62334490D+03,0.181D+03,0.142D+03,0.92670000D+00,0.19420000D+01& +&,0.71055610D+03,0.181D+03,0.143D+03,0.92670000D+00,0.16682000D+01& +&,0.53741150D+03,0.181D+03,0.144D+03,0.92670000D+00,0.18584000D+01& +&,0.50247720D+03,0.181D+03,0.145D+03,0.92670000D+00,0.19003000D+01& +&,0.46583490D+03,0.181D+03,0.146D+03,0.92670000D+00,0.18630000D+01& +&,0.45142980D+03,0.181D+03,0.147D+03,0.92670000D+00,0.96790000D+00& +&,0.44250690D+03,0.181D+03,0.148D+03,0.92670000D+00,0.19539000D+01& 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+&0.26053300D+02,0.212D+03,0.100D+02,0.19496000D+01,0.00000000D+00& +&,0.44240190D+03,0.212D+03,0.110D+02,0.19496000D+01,0.00000000D+00& +&,0.33424930D+03,0.212D+03,0.120D+02,0.19496000D+01,0.00000000D+00& +&,0.30473370D+03,0.212D+03,0.130D+02,0.19496000D+01,0.00000000D+00& +&,0.23613880D+03,0.212D+03,0.140D+02,0.19496000D+01,0.00000000D+00& +&,0.18098430D+03,0.212D+03,0.150D+02,0.19496000D+01,0.00000000D+00& +&,0.14821300D+03,0.212D+03,0.160D+02,0.19496000D+01,0.00000000D+00& +&,0.11939110D+03,0.212D+03,0.170D+02,0.19496000D+01,0.00000000D+00& +&,0.96381300D+02,0.212D+03,0.180D+02,0.19496000D+01,0.00000000D+00& +&,0.72363460D+03,0.212D+03,0.190D+02,0.19496000D+01,0.00000000D+00& +&,0.59087370D+03,0.212D+03,0.200D+02,0.19496000D+01,0.00000000D+00& +&,0.48646530D+03,0.212D+03,0.210D+02,0.19496000D+01,0.00000000D+00& +&,0.46745060D+03,0.212D+03,0.220D+02,0.19496000D+01,0.00000000D+00& +&,0.42688150D+03,0.212D+03,0.230D+02,0.19496000D+01,0.00000000D+00& 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+&,0.60584530D+03,0.220D+03,0.139D+03,0.19349000D+01,0.19153000D+01& +&,0.44149510D+03,0.220D+03,0.140D+03,0.19349000D+01,0.19355000D+01& +&,0.44598950D+03,0.220D+03,0.141D+03,0.19349000D+01,0.19545000D+01& +&,0.41448110D+03,0.220D+03,0.142D+03,0.19349000D+01,0.19420000D+01& +&,0.46957520D+03,0.220D+03,0.143D+03,0.19349000D+01,0.16682000D+01& +&,0.35837320D+03,0.220D+03,0.144D+03,0.19349000D+01,0.18584000D+01& +&,0.33488270D+03,0.220D+03,0.145D+03,0.19349000D+01,0.19003000D+01& +&,0.31039090D+03,0.220D+03,0.146D+03,0.19349000D+01,0.18630000D+01& +&,0.30060940D+03,0.220D+03,0.147D+03,0.19349000D+01,0.96790000D+00& +&,0.29569410D+03,0.220D+03,0.148D+03,0.19349000D+01,0.19539000D+01& +&,0.48167290D+03,0.220D+03,0.149D+03,0.19349000D+01,0.96330000D+00& +&,0.43088530D+03,0.220D+03,0.150D+03,0.19349000D+01,0.95140000D+00& +&,0.40023370D+03,0.220D+03,0.151D+03,0.19349000D+01,0.97490000D+00& +&,0.37637060D+03,0.220D+03,0.152D+03,0.19349000D+01,0.98110000D+00& +&,0.34127320D+03,0.220D+03,0.153D+03,0.19349000D+01,0.99680000D+00& +&,0.47105090D+03,0.220D+03,0.155D+03,0.19349000D+01,0.99090000D+00& +&/) +pars( 92401: 92500)=(/& +&0.10519461D+04,0.220D+03,0.156D+03,0.19349000D+01,0.97970000D+00& +&,0.76794120D+03,0.220D+03,0.157D+03,0.19349000D+01,0.19373000D+01& +&,0.46904980D+03,0.220D+03,0.159D+03,0.19349000D+01,0.29425000D+01& +&,0.45929190D+03,0.220D+03,0.160D+03,0.19349000D+01,0.29455000D+01& +&,0.44446290D+03,0.220D+03,0.161D+03,0.19349000D+01,0.29413000D+01& +&,0.44738260D+03,0.220D+03,0.162D+03,0.19349000D+01,0.29300000D+01& +&,0.43352520D+03,0.220D+03,0.163D+03,0.19349000D+01,0.18286000D+01& +&,0.45052800D+03,0.220D+03,0.164D+03,0.19349000D+01,0.28732000D+01& +&,0.42251560D+03,0.220D+03,0.165D+03,0.19349000D+01,0.29086000D+01& +&,0.43117490D+03,0.220D+03,0.166D+03,0.19349000D+01,0.28965000D+01& +&,0.40047540D+03,0.220D+03,0.167D+03,0.19349000D+01,0.29242000D+01& +&,0.38885070D+03,0.220D+03,0.168D+03,0.19349000D+01,0.29282000D+01& 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+&,0.22795650D+03,0.228D+03,0.113D+03,0.65458000D+01,0.96480000D+00& +&,0.18441750D+03,0.228D+03,0.114D+03,0.65458000D+01,0.95070000D+00& +&,0.15191520D+03,0.228D+03,0.115D+03,0.65458000D+01,0.99470000D+00& +&,0.12907630D+03,0.228D+03,0.116D+03,0.65458000D+01,0.99480000D+00& +&,0.10609050D+03,0.228D+03,0.117D+03,0.65458000D+01,0.99720000D+00& +&,0.20137990D+03,0.228D+03,0.119D+03,0.65458000D+01,0.97670000D+00& +&,0.38042010D+03,0.228D+03,0.120D+03,0.65458000D+01,0.98310000D+00& +&,0.20223920D+03,0.228D+03,0.121D+03,0.65458000D+01,0.18627000D+01& +&,0.19535160D+03,0.228D+03,0.122D+03,0.65458000D+01,0.18299000D+01& +&,0.19147150D+03,0.228D+03,0.123D+03,0.65458000D+01,0.19138000D+01& +&,0.18962030D+03,0.228D+03,0.124D+03,0.65458000D+01,0.18269000D+01& +&,0.17495290D+03,0.228D+03,0.125D+03,0.65458000D+01,0.16406000D+01& +&,0.16212930D+03,0.228D+03,0.126D+03,0.65458000D+01,0.16483000D+01& +&,0.15471980D+03,0.228D+03,0.127D+03,0.65458000D+01,0.17149000D+01& 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+&,0.38999300D+03,0.231D+03,0.183D+03,0.19315000D+01,0.98200000D+00& +&,0.37835750D+03,0.231D+03,0.184D+03,0.19315000D+01,0.98150000D+00& +&,0.35197820D+03,0.231D+03,0.185D+03,0.19315000D+01,0.99540000D+00& +&,0.45891490D+03,0.231D+03,0.187D+03,0.19315000D+01,0.97050000D+00& +&,0.88404110D+03,0.231D+03,0.188D+03,0.19315000D+01,0.96620000D+00& +&,0.48263570D+03,0.231D+03,0.189D+03,0.19315000D+01,0.29070000D+01& +&,0.55982510D+03,0.231D+03,0.190D+03,0.19315000D+01,0.28844000D+01& +&,0.49934950D+03,0.231D+03,0.191D+03,0.19315000D+01,0.28738000D+01& +&,0.43935480D+03,0.231D+03,0.192D+03,0.19315000D+01,0.28878000D+01& +&,0.42233120D+03,0.231D+03,0.193D+03,0.19315000D+01,0.29095000D+01& +&/) +pars( 101401: 101500)=(/& +&0.51359610D+03,0.231D+03,0.194D+03,0.19315000D+01,0.19209000D+01& +&,0.11896190D+03,0.231D+03,0.204D+03,0.19315000D+01,0.19697000D+01& +&,0.11648300D+03,0.231D+03,0.205D+03,0.19315000D+01,0.19441000D+01& +&,0.84269100D+02,0.231D+03,0.206D+03,0.19315000D+01,0.19985000D+01& +&,0.66955000D+02,0.231D+03,0.207D+03,0.19315000D+01,0.20143000D+01& +&,0.45233600D+02,0.231D+03,0.208D+03,0.19315000D+01,0.19887000D+01& +&,0.21230440D+03,0.231D+03,0.212D+03,0.19315000D+01,0.19496000D+01& +&,0.25671210D+03,0.231D+03,0.213D+03,0.19315000D+01,0.19311000D+01& +&,0.24505850D+03,0.231D+03,0.214D+03,0.19315000D+01,0.19435000D+01& +&,0.21155710D+03,0.231D+03,0.215D+03,0.19315000D+01,0.20102000D+01& +&,0.17644990D+03,0.231D+03,0.216D+03,0.19315000D+01,0.19903000D+01& +&,0.29710840D+03,0.231D+03,0.220D+03,0.19315000D+01,0.19349000D+01& +&,0.28448700D+03,0.231D+03,0.221D+03,0.19315000D+01,0.28999000D+01& +&,0.28787970D+03,0.231D+03,0.222D+03,0.19315000D+01,0.38675000D+01& +&,0.26338000D+03,0.231D+03,0.223D+03,0.19315000D+01,0.29110000D+01& +&,0.19677040D+03,0.231D+03,0.224D+03,0.19315000D+01,0.10619100D+02& +&,0.16756290D+03,0.231D+03,0.225D+03,0.19315000D+01,0.98849000D+01& +&,0.16455530D+03,0.231D+03,0.226D+03,0.19315000D+01,0.91376000D+01& +&,0.19438680D+03,0.231D+03,0.227D+03,0.19315000D+01,0.29263000D+01& +&,0.18072890D+03,0.231D+03,0.228D+03,0.19315000D+01,0.65458000D+01& +&/) +pars( 101501: 101600)=(/& +&0.25787270D+03,0.231D+03,0.231D+03,0.19315000D+01,0.19315000D+01& +&,0.28635900D+02,0.232D+03,0.100D+01,0.19447000D+01,0.91180000D+00& +&,0.18618600D+02,0.232D+03,0.200D+01,0.19447000D+01,0.00000000D+00& +&,0.45411250D+03,0.232D+03,0.300D+01,0.19447000D+01,0.00000000D+00& +&,0.26160340D+03,0.232D+03,0.400D+01,0.19447000D+01,0.00000000D+00& +&,0.17509380D+03,0.232D+03,0.500D+01,0.19447000D+01,0.00000000D+00& +&,0.11741980D+03,0.232D+03,0.600D+01,0.19447000D+01,0.00000000D+00& +&,0.81501900D+02,0.232D+03,0.700D+01,0.19447000D+01,0.00000000D+00& +&,0.61309900D+02,0.232D+03,0.800D+01,0.19447000D+01,0.00000000D+00& +&,0.46146800D+02,0.232D+03,0.900D+01,0.19447000D+01,0.00000000D+00& +&,0.35284200D+02,0.232D+03,0.100D+02,0.19447000D+01,0.00000000D+00& +&,0.54266570D+03,0.232D+03,0.110D+02,0.19447000D+01,0.00000000D+00& +&,0.41703070D+03,0.232D+03,0.120D+02,0.19447000D+01,0.00000000D+00& +&,0.38363050D+03,0.232D+03,0.130D+02,0.19447000D+01,0.00000000D+00& +&,0.30113800D+03,0.232D+03,0.140D+02,0.19447000D+01,0.00000000D+00& +&,0.23370440D+03,0.232D+03,0.150D+02,0.19447000D+01,0.00000000D+00& +&,0.19313150D+03,0.232D+03,0.160D+02,0.19447000D+01,0.00000000D+00& +&,0.15700310D+03,0.232D+03,0.170D+02,0.19447000D+01,0.00000000D+00& +&,0.12781130D+03,0.232D+03,0.180D+02,0.19447000D+01,0.00000000D+00& +&,0.88770750D+03,0.232D+03,0.190D+02,0.19447000D+01,0.00000000D+00& +&/) +pars( 101601: 101700)=(/& +&0.73264330D+03,0.232D+03,0.200D+02,0.19447000D+01,0.00000000D+00& +&,0.60503430D+03,0.232D+03,0.210D+02,0.19447000D+01,0.00000000D+00& +&,0.58362370D+03,0.232D+03,0.220D+02,0.19447000D+01,0.00000000D+00& +&,0.53412560D+03,0.232D+03,0.230D+02,0.19447000D+01,0.00000000D+00& +&,0.42006420D+03,0.232D+03,0.240D+02,0.19447000D+01,0.00000000D+00& +&,0.45943140D+03,0.232D+03,0.250D+02,0.19447000D+01,0.00000000D+00& +&,0.35991720D+03,0.232D+03,0.260D+02,0.19447000D+01,0.00000000D+00& +&,0.38165880D+03,0.232D+03,0.270D+02,0.19447000D+01,0.00000000D+00& +&,0.39345300D+03,0.232D+03,0.280D+02,0.19447000D+01,0.00000000D+00& +&,0.30098740D+03,0.232D+03,0.290D+02,0.19447000D+01,0.00000000D+00& +&,0.30895170D+03,0.232D+03,0.300D+02,0.19447000D+01,0.00000000D+00& +&,0.36657420D+03,0.232D+03,0.310D+02,0.19447000D+01,0.00000000D+00& +&,0.32239740D+03,0.232D+03,0.320D+02,0.19447000D+01,0.00000000D+00& +&,0.27396550D+03,0.232D+03,0.330D+02,0.19447000D+01,0.00000000D+00& +&,0.24506900D+03,0.232D+03,0.340D+02,0.19447000D+01,0.00000000D+00& +&,0.21366510D+03,0.232D+03,0.350D+02,0.19447000D+01,0.00000000D+00& +&,0.18507510D+03,0.232D+03,0.360D+02,0.19447000D+01,0.00000000D+00& +&,0.99420460D+03,0.232D+03,0.370D+02,0.19447000D+01,0.00000000D+00& +&,0.87244650D+03,0.232D+03,0.380D+02,0.19447000D+01,0.00000000D+00& +&,0.76334100D+03,0.232D+03,0.390D+02,0.19447000D+01,0.00000000D+00& +&/) +pars( 101701: 101800)=(/& +&0.68527160D+03,0.232D+03,0.400D+02,0.19447000D+01,0.00000000D+00& +&,0.62420610D+03,0.232D+03,0.410D+02,0.19447000D+01,0.00000000D+00& +&,0.48055520D+03,0.232D+03,0.420D+02,0.19447000D+01,0.00000000D+00& +&,0.53677950D+03,0.232D+03,0.430D+02,0.19447000D+01,0.00000000D+00& +&,0.40763390D+03,0.232D+03,0.440D+02,0.19447000D+01,0.00000000D+00& +&,0.44608760D+03,0.232D+03,0.450D+02,0.19447000D+01,0.00000000D+00& +&,0.41332440D+03,0.232D+03,0.460D+02,0.19447000D+01,0.00000000D+00& +&,0.34400650D+03,0.232D+03,0.470D+02,0.19447000D+01,0.00000000D+00& +&,0.36375360D+03,0.232D+03,0.480D+02,0.19447000D+01,0.00000000D+00& +&,0.45781190D+03,0.232D+03,0.490D+02,0.19447000D+01,0.00000000D+00& +&,0.42263220D+03,0.232D+03,0.500D+02,0.19447000D+01,0.00000000D+00& +&,0.37560470D+03,0.232D+03,0.510D+02,0.19447000D+01,0.00000000D+00& +&,0.34772860D+03,0.232D+03,0.520D+02,0.19447000D+01,0.00000000D+00& +&,0.31352800D+03,0.232D+03,0.530D+02,0.19447000D+01,0.00000000D+00& +&,0.28100460D+03,0.232D+03,0.540D+02,0.19447000D+01,0.00000000D+00& +&,0.12108497D+04,0.232D+03,0.550D+02,0.19447000D+01,0.00000000D+00& +&,0.11120376D+04,0.232D+03,0.560D+02,0.19447000D+01,0.00000000D+00& +&,0.97600660D+03,0.232D+03,0.570D+02,0.19447000D+01,0.00000000D+00& +&,0.44363880D+03,0.232D+03,0.580D+02,0.19447000D+01,0.27991000D+01& +&,0.98453560D+03,0.232D+03,0.590D+02,0.19447000D+01,0.00000000D+00& +&/) +pars( 101801: 101900)=(/& +&0.94530650D+03,0.232D+03,0.600D+02,0.19447000D+01,0.00000000D+00& +&,0.92157530D+03,0.232D+03,0.610D+02,0.19447000D+01,0.00000000D+00& +&,0.89976220D+03,0.232D+03,0.620D+02,0.19447000D+01,0.00000000D+00& +&,0.88042150D+03,0.232D+03,0.630D+02,0.19447000D+01,0.00000000D+00& +&,0.69068230D+03,0.232D+03,0.640D+02,0.19447000D+01,0.00000000D+00& +&,0.77859640D+03,0.232D+03,0.650D+02,0.19447000D+01,0.00000000D+00& +&,0.75073230D+03,0.232D+03,0.660D+02,0.19447000D+01,0.00000000D+00& +&,0.79395920D+03,0.232D+03,0.670D+02,0.19447000D+01,0.00000000D+00& +&,0.77712650D+03,0.232D+03,0.680D+02,0.19447000D+01,0.00000000D+00& +&,0.76193210D+03,0.232D+03,0.690D+02,0.19447000D+01,0.00000000D+00& +&,0.75311720D+03,0.232D+03,0.700D+02,0.19447000D+01,0.00000000D+00& +&,0.63353080D+03,0.232D+03,0.710D+02,0.19447000D+01,0.00000000D+00& +&,0.62243820D+03,0.232D+03,0.720D+02,0.19447000D+01,0.00000000D+00& +&,0.56714200D+03,0.232D+03,0.730D+02,0.19447000D+01,0.00000000D+00& +&,0.47771970D+03,0.232D+03,0.740D+02,0.19447000D+01,0.00000000D+00& +&,0.48586480D+03,0.232D+03,0.750D+02,0.19447000D+01,0.00000000D+00& +&,0.43956860D+03,0.232D+03,0.760D+02,0.19447000D+01,0.00000000D+00& +&,0.40191180D+03,0.232D+03,0.770D+02,0.19447000D+01,0.00000000D+00& +&,0.33286630D+03,0.232D+03,0.780D+02,0.19447000D+01,0.00000000D+00& +&,0.31061480D+03,0.232D+03,0.790D+02,0.19447000D+01,0.00000000D+00& +&/) +pars( 101901: 102000)=(/& +&0.31958080D+03,0.232D+03,0.800D+02,0.19447000D+01,0.00000000D+00& +&,0.46894260D+03,0.232D+03,0.810D+02,0.19447000D+01,0.00000000D+00& +&,0.45811250D+03,0.232D+03,0.820D+02,0.19447000D+01,0.00000000D+00& +&,0.42004290D+03,0.232D+03,0.830D+02,0.19447000D+01,0.00000000D+00& +&,0.39996790D+03,0.232D+03,0.840D+02,0.19447000D+01,0.00000000D+00& +&,0.36825120D+03,0.232D+03,0.850D+02,0.19447000D+01,0.00000000D+00& +&,0.33664170D+03,0.232D+03,0.860D+02,0.19447000D+01,0.00000000D+00& +&,0.11423947D+04,0.232D+03,0.870D+02,0.19447000D+01,0.00000000D+00& +&,0.10988136D+04,0.232D+03,0.880D+02,0.19447000D+01,0.00000000D+00& +&,0.97025760D+03,0.232D+03,0.890D+02,0.19447000D+01,0.00000000D+00& +&,0.87002090D+03,0.232D+03,0.900D+02,0.19447000D+01,0.00000000D+00& +&,0.86401750D+03,0.232D+03,0.910D+02,0.19447000D+01,0.00000000D+00& +&,0.83647440D+03,0.232D+03,0.920D+02,0.19447000D+01,0.00000000D+00& +&,0.86205870D+03,0.232D+03,0.930D+02,0.19447000D+01,0.00000000D+00& +&,0.83468930D+03,0.232D+03,0.940D+02,0.19447000D+01,0.00000000D+00& +&,0.46440900D+02,0.232D+03,0.101D+03,0.19447000D+01,0.00000000D+00& +&,0.15187590D+03,0.232D+03,0.103D+03,0.19447000D+01,0.98650000D+00& +&,0.19344570D+03,0.232D+03,0.104D+03,0.19447000D+01,0.98080000D+00& +&,0.14696060D+03,0.232D+03,0.105D+03,0.19447000D+01,0.97060000D+00& +&,0.11006510D+03,0.232D+03,0.106D+03,0.19447000D+01,0.98680000D+00& +&/) +pars( 102001: 102100)=(/& +&0.75928700D+02,0.232D+03,0.107D+03,0.19447000D+01,0.99440000D+00& +&,0.54869300D+02,0.232D+03,0.108D+03,0.19447000D+01,0.99250000D+00& +&,0.37320200D+02,0.232D+03,0.109D+03,0.19447000D+01,0.99820000D+00& +&,0.22190310D+03,0.232D+03,0.111D+03,0.19447000D+01,0.96840000D+00& +&,0.34351060D+03,0.232D+03,0.112D+03,0.19447000D+01,0.96280000D+00& +&,0.34738790D+03,0.232D+03,0.113D+03,0.19447000D+01,0.96480000D+00& +&,0.27806710D+03,0.232D+03,0.114D+03,0.19447000D+01,0.95070000D+00& +&,0.22676600D+03,0.232D+03,0.115D+03,0.19447000D+01,0.99470000D+00& +&,0.19099270D+03,0.232D+03,0.116D+03,0.19447000D+01,0.99480000D+00& +&,0.15536720D+03,0.232D+03,0.117D+03,0.19447000D+01,0.99720000D+00& +&,0.30442220D+03,0.232D+03,0.119D+03,0.19447000D+01,0.97670000D+00& +&,0.58505150D+03,0.232D+03,0.120D+03,0.19447000D+01,0.98310000D+00& +&,0.30419020D+03,0.232D+03,0.121D+03,0.19447000D+01,0.18627000D+01& +&,0.29348990D+03,0.232D+03,0.122D+03,0.19447000D+01,0.18299000D+01& +&,0.28758510D+03,0.232D+03,0.123D+03,0.19447000D+01,0.19138000D+01& +&,0.28497290D+03,0.232D+03,0.124D+03,0.19447000D+01,0.18269000D+01& +&,0.26188660D+03,0.232D+03,0.125D+03,0.19447000D+01,0.16406000D+01& +&,0.24213490D+03,0.232D+03,0.126D+03,0.19447000D+01,0.16483000D+01& +&,0.23089560D+03,0.232D+03,0.127D+03,0.19447000D+01,0.17149000D+01& +&,0.22574350D+03,0.232D+03,0.128D+03,0.19447000D+01,0.17937000D+01& +&/) +pars( 102101: 102200)=(/& +&0.22325740D+03,0.232D+03,0.129D+03,0.19447000D+01,0.95760000D+00& +&,0.20907070D+03,0.232D+03,0.130D+03,0.19447000D+01,0.19419000D+01& +&,0.34402320D+03,0.232D+03,0.131D+03,0.19447000D+01,0.96010000D+00& +&,0.30131020D+03,0.232D+03,0.132D+03,0.19447000D+01,0.94340000D+00& +&,0.26923080D+03,0.232D+03,0.133D+03,0.19447000D+01,0.98890000D+00& +&,0.24516040D+03,0.232D+03,0.134D+03,0.19447000D+01,0.99010000D+00& +&,0.21518160D+03,0.232D+03,0.135D+03,0.19447000D+01,0.99740000D+00& +&,0.36280200D+03,0.232D+03,0.137D+03,0.19447000D+01,0.97380000D+00& +&,0.71158620D+03,0.232D+03,0.138D+03,0.19447000D+01,0.98010000D+00& +&,0.54236550D+03,0.232D+03,0.139D+03,0.19447000D+01,0.19153000D+01& +&,0.40208770D+03,0.232D+03,0.140D+03,0.19447000D+01,0.19355000D+01& +&,0.40601940D+03,0.232D+03,0.141D+03,0.19447000D+01,0.19545000D+01& +&,0.37812310D+03,0.232D+03,0.142D+03,0.19447000D+01,0.19420000D+01& +&,0.42477910D+03,0.232D+03,0.143D+03,0.19447000D+01,0.16682000D+01& +&,0.32883410D+03,0.232D+03,0.144D+03,0.19447000D+01,0.18584000D+01& +&,0.30737400D+03,0.232D+03,0.145D+03,0.19447000D+01,0.19003000D+01& +&,0.28513600D+03,0.232D+03,0.146D+03,0.19447000D+01,0.18630000D+01& +&,0.27584840D+03,0.232D+03,0.147D+03,0.19447000D+01,0.96790000D+00& +&,0.27272280D+03,0.232D+03,0.148D+03,0.19447000D+01,0.19539000D+01& +&,0.43605730D+03,0.232D+03,0.149D+03,0.19447000D+01,0.96330000D+00& +&/) +pars( 102201: 102300)=(/& +&0.39365950D+03,0.232D+03,0.150D+03,0.19447000D+01,0.95140000D+00& +&,0.36794630D+03,0.232D+03,0.151D+03,0.19447000D+01,0.97490000D+00& +&,0.34743580D+03,0.232D+03,0.152D+03,0.19447000D+01,0.98110000D+00& +&,0.31650110D+03,0.232D+03,0.153D+03,0.19447000D+01,0.99680000D+00& +&,0.42861700D+03,0.232D+03,0.155D+03,0.19447000D+01,0.99090000D+00& +&,0.92250460D+03,0.232D+03,0.156D+03,0.19447000D+01,0.97970000D+00& +&,0.68647720D+03,0.232D+03,0.157D+03,0.19447000D+01,0.19373000D+01& +&,0.43015130D+03,0.232D+03,0.159D+03,0.19447000D+01,0.29425000D+01& +&,0.42122950D+03,0.232D+03,0.160D+03,0.19447000D+01,0.29455000D+01& +&,0.40778710D+03,0.232D+03,0.161D+03,0.19447000D+01,0.29413000D+01& +&,0.40995360D+03,0.232D+03,0.162D+03,0.19447000D+01,0.29300000D+01& +&,0.39549150D+03,0.232D+03,0.163D+03,0.19447000D+01,0.18286000D+01& +&,0.41271440D+03,0.232D+03,0.164D+03,0.19447000D+01,0.28732000D+01& +&,0.38742350D+03,0.232D+03,0.165D+03,0.19447000D+01,0.29086000D+01& +&,0.39445350D+03,0.232D+03,0.166D+03,0.19447000D+01,0.28965000D+01& +&,0.36762060D+03,0.232D+03,0.167D+03,0.19447000D+01,0.29242000D+01& +&,0.35709490D+03,0.232D+03,0.168D+03,0.19447000D+01,0.29282000D+01& +&,0.35486500D+03,0.232D+03,0.169D+03,0.19447000D+01,0.29246000D+01& +&,0.37342540D+03,0.232D+03,0.170D+03,0.19447000D+01,0.28482000D+01& +&,0.34296160D+03,0.232D+03,0.171D+03,0.19447000D+01,0.29219000D+01& +&/) +pars( 102301: 102400)=(/& +&0.46674760D+03,0.232D+03,0.172D+03,0.19447000D+01,0.19254000D+01& +&,0.43239170D+03,0.232D+03,0.173D+03,0.19447000D+01,0.19459000D+01& +&,0.39371210D+03,0.232D+03,0.174D+03,0.19447000D+01,0.19292000D+01& +&,0.39890670D+03,0.232D+03,0.175D+03,0.19447000D+01,0.18104000D+01& +&,0.34767760D+03,0.232D+03,0.176D+03,0.19447000D+01,0.18858000D+01& +&,0.32665250D+03,0.232D+03,0.177D+03,0.19447000D+01,0.18648000D+01& +&,0.31170830D+03,0.232D+03,0.178D+03,0.19447000D+01,0.19188000D+01& +&,0.29781700D+03,0.232D+03,0.179D+03,0.19447000D+01,0.98460000D+00& +&,0.28742670D+03,0.232D+03,0.180D+03,0.19447000D+01,0.19896000D+01& +&,0.46737550D+03,0.232D+03,0.181D+03,0.19447000D+01,0.92670000D+00& +&,0.42511580D+03,0.232D+03,0.182D+03,0.19447000D+01,0.93830000D+00& +&,0.41176820D+03,0.232D+03,0.183D+03,0.19447000D+01,0.98200000D+00& +&,0.39999560D+03,0.232D+03,0.184D+03,0.19447000D+01,0.98150000D+00& +&,0.37274130D+03,0.232D+03,0.185D+03,0.19447000D+01,0.99540000D+00& +&,0.48272480D+03,0.232D+03,0.187D+03,0.19447000D+01,0.97050000D+00& +&,0.91693150D+03,0.232D+03,0.188D+03,0.19447000D+01,0.96620000D+00& +&,0.50916980D+03,0.232D+03,0.189D+03,0.19447000D+01,0.29070000D+01& +&,0.58862060D+03,0.232D+03,0.190D+03,0.19447000D+01,0.28844000D+01& +&,0.52540620D+03,0.232D+03,0.191D+03,0.19447000D+01,0.28738000D+01& +&,0.46359030D+03,0.232D+03,0.192D+03,0.19447000D+01,0.28878000D+01& +&/) +pars( 102401: 102500)=(/& 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+&,0.75074320D+03,0.244D+03,0.620D+02,0.88895000D+01,0.00000000D+00& +&,0.73490660D+03,0.244D+03,0.630D+02,0.88895000D+01,0.00000000D+00& +&,0.58761560D+03,0.244D+03,0.640D+02,0.88895000D+01,0.00000000D+00& +&,0.64899040D+03,0.244D+03,0.650D+02,0.88895000D+01,0.00000000D+00& +&/) +pars( 111101: 111200)=(/& +&0.62756590D+03,0.244D+03,0.660D+02,0.88895000D+01,0.00000000D+00& +&,0.66479550D+03,0.244D+03,0.670D+02,0.88895000D+01,0.00000000D+00& +&,0.65083380D+03,0.244D+03,0.680D+02,0.88895000D+01,0.00000000D+00& +&,0.63836820D+03,0.244D+03,0.690D+02,0.88895000D+01,0.00000000D+00& +&,0.63042130D+03,0.244D+03,0.700D+02,0.88895000D+01,0.00000000D+00& +&,0.53719250D+03,0.244D+03,0.710D+02,0.88895000D+01,0.00000000D+00& +&,0.53511600D+03,0.244D+03,0.720D+02,0.88895000D+01,0.00000000D+00& +&,0.49290160D+03,0.244D+03,0.730D+02,0.88895000D+01,0.00000000D+00& +&,0.42019700D+03,0.244D+03,0.740D+02,0.88895000D+01,0.00000000D+00& +&,0.42865240D+03,0.244D+03,0.750D+02,0.88895000D+01,0.00000000D+00& +&,0.39172610D+03,0.244D+03,0.760D+02,0.88895000D+01,0.00000000D+00& +&,0.36124810D+03,0.244D+03,0.770D+02,0.88895000D+01,0.00000000D+00& +&,0.30292430D+03,0.244D+03,0.780D+02,0.88895000D+01,0.00000000D+00& +&,0.28406330D+03,0.244D+03,0.790D+02,0.88895000D+01,0.00000000D+00& +&,0.29267440D+03,0.244D+03,0.800D+02,0.88895000D+01,0.00000000D+00& +&,0.41285870D+03,0.244D+03,0.810D+02,0.88895000D+01,0.00000000D+00& +&,0.40737440D+03,0.244D+03,0.820D+02,0.88895000D+01,0.00000000D+00& +&,0.37897400D+03,0.244D+03,0.830D+02,0.88895000D+01,0.00000000D+00& +&,0.36421970D+03,0.244D+03,0.840D+02,0.88895000D+01,0.00000000D+00& +&,0.33940270D+03,0.244D+03,0.850D+02,0.88895000D+01,0.00000000D+00& +&/) +pars( 111201: 111300)=(/& +&0.31398490D+03,0.244D+03,0.860D+02,0.88895000D+01,0.00000000D+00& +&,0.93738470D+03,0.244D+03,0.870D+02,0.88895000D+01,0.00000000D+00& +&,0.91624010D+03,0.244D+03,0.880D+02,0.88895000D+01,0.00000000D+00& +&,0.81940930D+03,0.244D+03,0.890D+02,0.88895000D+01,0.00000000D+00& +&,0.74758980D+03,0.244D+03,0.900D+02,0.88895000D+01,0.00000000D+00& +&,0.73789240D+03,0.244D+03,0.910D+02,0.88895000D+01,0.00000000D+00& +&,0.71483440D+03,0.244D+03,0.920D+02,0.88895000D+01,0.00000000D+00& +&,0.72948730D+03,0.244D+03,0.930D+02,0.88895000D+01,0.00000000D+00& +&,0.70750950D+03,0.244D+03,0.940D+02,0.88895000D+01,0.00000000D+00& +&,0.42162700D+02,0.244D+03,0.101D+03,0.88895000D+01,0.00000000D+00& +&,0.12989070D+03,0.244D+03,0.103D+03,0.88895000D+01,0.98650000D+00& +&,0.16698720D+03,0.244D+03,0.104D+03,0.88895000D+01,0.98080000D+00& +&,0.13166500D+03,0.244D+03,0.105D+03,0.88895000D+01,0.97060000D+00& +&,0.10141840D+03,0.244D+03,0.106D+03,0.88895000D+01,0.98680000D+00& +&,0.72295000D+02,0.244D+03,0.107D+03,0.88895000D+01,0.99440000D+00& +&,0.53786300D+02,0.244D+03,0.108D+03,0.88895000D+01,0.99250000D+00& +&,0.37996100D+02,0.244D+03,0.109D+03,0.88895000D+01,0.99820000D+00& +&,0.18913000D+03,0.244D+03,0.111D+03,0.88895000D+01,0.96840000D+00& +&,0.29149160D+03,0.244D+03,0.112D+03,0.88895000D+01,0.96280000D+00& +&,0.29952560D+03,0.244D+03,0.113D+03,0.88895000D+01,0.96480000D+00& +&/) +pars( 111301: 111400)=(/& +&0.24646800D+03,0.244D+03,0.114D+03,0.88895000D+01,0.95070000D+00& +&,0.20575330D+03,0.244D+03,0.115D+03,0.88895000D+01,0.99470000D+00& +&,0.17650780D+03,0.244D+03,0.116D+03,0.88895000D+01,0.99480000D+00& +&,0.14652980D+03,0.244D+03,0.117D+03,0.88895000D+01,0.99720000D+00& +&,0.26580330D+03,0.244D+03,0.119D+03,0.88895000D+01,0.97670000D+00& +&,0.48833520D+03,0.244D+03,0.120D+03,0.88895000D+01,0.98310000D+00& +&,0.26990590D+03,0.244D+03,0.121D+03,0.88895000D+01,0.18627000D+01& +&,0.26094910D+03,0.244D+03,0.122D+03,0.88895000D+01,0.18299000D+01& +&,0.25571250D+03,0.244D+03,0.123D+03,0.88895000D+01,0.19138000D+01& +&,0.25285150D+03,0.244D+03,0.124D+03,0.88895000D+01,0.18269000D+01& +&,0.23492290D+03,0.244D+03,0.125D+03,0.88895000D+01,0.16406000D+01& +&,0.21825880D+03,0.244D+03,0.126D+03,0.88895000D+01,0.16483000D+01& +&,0.20833810D+03,0.244D+03,0.127D+03,0.88895000D+01,0.17149000D+01& +&,0.20352280D+03,0.244D+03,0.128D+03,0.88895000D+01,0.17937000D+01& +&,0.19956410D+03,0.244D+03,0.129D+03,0.88895000D+01,0.95760000D+00& +&,0.18984580D+03,0.244D+03,0.130D+03,0.88895000D+01,0.19419000D+01& +&,0.30020530D+03,0.244D+03,0.131D+03,0.88895000D+01,0.96010000D+00& +&,0.26845380D+03,0.244D+03,0.132D+03,0.88895000D+01,0.94340000D+00& +&,0.24404670D+03,0.244D+03,0.133D+03,0.88895000D+01,0.98890000D+00& +&,0.22523300D+03,0.244D+03,0.134D+03,0.88895000D+01,0.99010000D+00& +&/) +pars( 111401: 111500)=(/& +&0.20082890D+03,0.244D+03,0.135D+03,0.88895000D+01,0.99740000D+00& +&,0.31880410D+03,0.244D+03,0.137D+03,0.88895000D+01,0.97380000D+00& +&,0.59403870D+03,0.244D+03,0.138D+03,0.88895000D+01,0.98010000D+00& +&,0.46651060D+03,0.244D+03,0.139D+03,0.88895000D+01,0.19153000D+01& +&,0.35708190D+03,0.244D+03,0.140D+03,0.88895000D+01,0.19355000D+01& +&,0.36054300D+03,0.244D+03,0.141D+03,0.88895000D+01,0.19545000D+01& +&,0.33781860D+03,0.244D+03,0.142D+03,0.88895000D+01,0.19420000D+01& +&,0.37403450D+03,0.244D+03,0.143D+03,0.88895000D+01,0.16682000D+01& +&,0.29766760D+03,0.244D+03,0.144D+03,0.88895000D+01,0.18584000D+01& +&,0.27903330D+03,0.244D+03,0.145D+03,0.88895000D+01,0.19003000D+01& +&,0.25985840D+03,0.244D+03,0.146D+03,0.88895000D+01,0.18630000D+01& +&,0.25103670D+03,0.244D+03,0.147D+03,0.88895000D+01,0.96790000D+00& +&,0.24993600D+03,0.244D+03,0.148D+03,0.88895000D+01,0.19539000D+01& +&,0.38254570D+03,0.244D+03,0.149D+03,0.88895000D+01,0.96330000D+00& +&,0.35105910D+03,0.244D+03,0.150D+03,0.88895000D+01,0.95140000D+00& +&,0.33229950D+03,0.244D+03,0.151D+03,0.88895000D+01,0.97490000D+00& +&,0.31685780D+03,0.244D+03,0.152D+03,0.88895000D+01,0.98110000D+00& +&,0.29224830D+03,0.244D+03,0.153D+03,0.88895000D+01,0.99680000D+00& +&,0.38090100D+03,0.244D+03,0.155D+03,0.88895000D+01,0.99090000D+00& +&,0.76731680D+03,0.244D+03,0.156D+03,0.88895000D+01,0.97970000D+00& +&/) +pars( 111501: 111600)=(/& +&0.58947680D+03,0.244D+03,0.157D+03,0.88895000D+01,0.19373000D+01& +&,0.38757590D+03,0.244D+03,0.159D+03,0.88895000D+01,0.29425000D+01& +&,0.37963090D+03,0.244D+03,0.160D+03,0.88895000D+01,0.29455000D+01& +&,0.36791330D+03,0.244D+03,0.161D+03,0.88895000D+01,0.29413000D+01& +&,0.36893680D+03,0.244D+03,0.162D+03,0.88895000D+01,0.29300000D+01& +&,0.35339960D+03,0.244D+03,0.163D+03,0.88895000D+01,0.18286000D+01& +&,0.37083500D+03,0.244D+03,0.164D+03,0.88895000D+01,0.28732000D+01& +&,0.34904790D+03,0.244D+03,0.165D+03,0.88895000D+01,0.29086000D+01& +&,0.35387000D+03,0.244D+03,0.166D+03,0.88895000D+01,0.28965000D+01& +&,0.33189420D+03,0.244D+03,0.167D+03,0.88895000D+01,0.29242000D+01& +&,0.32266300D+03,0.244D+03,0.168D+03,0.88895000D+01,0.29282000D+01& +&,0.32037880D+03,0.244D+03,0.169D+03,0.88895000D+01,0.29246000D+01& +&,0.33542660D+03,0.244D+03,0.170D+03,0.88895000D+01,0.28482000D+01& +&,0.30995020D+03,0.244D+03,0.171D+03,0.88895000D+01,0.29219000D+01& +&,0.40980230D+03,0.244D+03,0.172D+03,0.88895000D+01,0.19254000D+01& +&,0.38380190D+03,0.244D+03,0.173D+03,0.88895000D+01,0.19459000D+01& +&,0.35352930D+03,0.244D+03,0.174D+03,0.88895000D+01,0.19292000D+01& +&,0.35500360D+03,0.244D+03,0.175D+03,0.88895000D+01,0.18104000D+01& +&,0.31737010D+03,0.244D+03,0.176D+03,0.88895000D+01,0.18858000D+01& +&,0.29978350D+03,0.244D+03,0.177D+03,0.88895000D+01,0.18648000D+01& +&/) +pars( 111601: 111700)=(/& +&0.28707700D+03,0.244D+03,0.178D+03,0.88895000D+01,0.19188000D+01& +&,0.27465620D+03,0.244D+03,0.179D+03,0.88895000D+01,0.98460000D+00& +&,0.26716680D+03,0.244D+03,0.180D+03,0.88895000D+01,0.19896000D+01& +&,0.41292460D+03,0.244D+03,0.181D+03,0.88895000D+01,0.92670000D+00& +&,0.38150770D+03,0.244D+03,0.182D+03,0.88895000D+01,0.93830000D+00& +&,0.37276100D+03,0.244D+03,0.183D+03,0.88895000D+01,0.98200000D+00& +&,0.36468730D+03,0.244D+03,0.184D+03,0.88895000D+01,0.98150000D+00& +&,0.34349450D+03,0.244D+03,0.185D+03,0.88895000D+01,0.99540000D+00& 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+&,0.15292390D+03,0.249D+03,0.204D+03,0.19378000D+01,0.19697000D+01& +&,0.15012670D+03,0.249D+03,0.205D+03,0.19378000D+01,0.19441000D+01& +&,0.10920000D+03,0.249D+03,0.206D+03,0.19378000D+01,0.19985000D+01& +&,0.87207600D+02,0.249D+03,0.207D+03,0.19378000D+01,0.20143000D+01& +&,0.59451100D+02,0.249D+03,0.208D+03,0.19378000D+01,0.19887000D+01& +&,0.27256770D+03,0.249D+03,0.212D+03,0.19378000D+01,0.19496000D+01& +&,0.32959200D+03,0.249D+03,0.213D+03,0.19378000D+01,0.19311000D+01& +&,0.31501770D+03,0.249D+03,0.214D+03,0.19378000D+01,0.19435000D+01& +&/) +pars( 114901: 115000)=(/& +&0.27258640D+03,0.249D+03,0.215D+03,0.19378000D+01,0.20102000D+01& +&,0.22804730D+03,0.249D+03,0.216D+03,0.19378000D+01,0.19903000D+01& +&,0.38227200D+03,0.249D+03,0.220D+03,0.19378000D+01,0.19349000D+01& +&,0.36630170D+03,0.249D+03,0.221D+03,0.19378000D+01,0.28999000D+01& +&,0.37073900D+03,0.249D+03,0.222D+03,0.19378000D+01,0.38675000D+01& +&,0.33943990D+03,0.249D+03,0.223D+03,0.19378000D+01,0.29110000D+01& +&,0.25457810D+03,0.249D+03,0.224D+03,0.19378000D+01,0.10619100D+02& +&,0.21724670D+03,0.249D+03,0.225D+03,0.19378000D+01,0.98849000D+01& +&,0.21333730D+03,0.249D+03,0.226D+03,0.19378000D+01,0.91376000D+01& +&,0.25122060D+03,0.249D+03,0.227D+03,0.19378000D+01,0.29263000D+01& +&,0.23374770D+03,0.249D+03,0.228D+03,0.19378000D+01,0.65458000D+01& +&,0.33179130D+03,0.249D+03,0.231D+03,0.19378000D+01,0.19315000D+01& +&,0.34968000D+03,0.249D+03,0.232D+03,0.19378000D+01,0.19447000D+01& +&,0.31937190D+03,0.249D+03,0.233D+03,0.19378000D+01,0.19793000D+01& +&,0.29645520D+03,0.249D+03,0.234D+03,0.19378000D+01,0.19812000D+01& +&,0.45781020D+03,0.249D+03,0.238D+03,0.19378000D+01,0.19143000D+01& +&,0.43894830D+03,0.249D+03,0.239D+03,0.19378000D+01,0.28903000D+01& +&,0.44222600D+03,0.249D+03,0.240D+03,0.19378000D+01,0.39106000D+01& +&,0.42786320D+03,0.249D+03,0.241D+03,0.19378000D+01,0.29225000D+01& +&,0.37713750D+03,0.249D+03,0.242D+03,0.19378000D+01,0.11055600D+02& +&/) +pars( 115001: 115100)=(/& +&0.33210880D+03,0.249D+03,0.243D+03,0.19378000D+01,0.95402000D+01& +&,0.31358880D+03,0.249D+03,0.244D+03,0.19378000D+01,0.88895000D+01& +&,0.32040110D+03,0.249D+03,0.245D+03,0.19378000D+01,0.29696000D+01& +&,0.33498740D+03,0.249D+03,0.246D+03,0.19378000D+01,0.57095000D+01& +&,0.42791400D+03,0.249D+03,0.249D+03,0.19378000D+01,0.19378000D+01& +&,0.37912200D+02,0.250D+03,0.100D+01,0.19505000D+01,0.91180000D+00& +&,0.24783300D+02,0.250D+03,0.200D+01,0.19505000D+01,0.00000000D+00& +&,0.61156120D+03,0.250D+03,0.300D+01,0.19505000D+01,0.00000000D+00& +&,0.34839490D+03,0.250D+03,0.400D+01,0.19505000D+01,0.00000000D+00& +&,0.23225130D+03,0.250D+03,0.500D+01,0.19505000D+01,0.00000000D+00& +&,0.15560830D+03,0.250D+03,0.600D+01,0.19505000D+01,0.00000000D+00& +&,0.10812990D+03,0.250D+03,0.700D+01,0.19505000D+01,0.00000000D+00& +&,0.81505800D+02,0.250D+03,0.800D+01,0.19505000D+01,0.00000000D+00& +&,0.61521400D+02,0.250D+03,0.900D+01,0.19505000D+01,0.00000000D+00& +&,0.47194200D+02,0.250D+03,0.100D+02,0.19505000D+01,0.00000000D+00& +&,0.73065870D+03,0.250D+03,0.110D+02,0.19505000D+01,0.00000000D+00& +&,0.55662410D+03,0.250D+03,0.120D+02,0.19505000D+01,0.00000000D+00& +&,0.51060870D+03,0.250D+03,0.130D+02,0.19505000D+01,0.00000000D+00& +&,0.39957740D+03,0.250D+03,0.140D+02,0.19505000D+01,0.00000000D+00& +&,0.30959920D+03,0.250D+03,0.150D+02,0.19505000D+01,0.00000000D+00& +&/) +pars( 115101: 115200)=(/& +&0.25580130D+03,0.250D+03,0.160D+02,0.19505000D+01,0.00000000D+00& +&,0.20804020D+03,0.250D+03,0.170D+02,0.19505000D+01,0.00000000D+00& +&,0.16954570D+03,0.250D+03,0.180D+02,0.19505000D+01,0.00000000D+00& +&,0.11982993D+04,0.250D+03,0.190D+02,0.19505000D+01,0.00000000D+00& +&,0.98182060D+03,0.250D+03,0.200D+02,0.19505000D+01,0.00000000D+00& +&,0.80962470D+03,0.250D+03,0.210D+02,0.19505000D+01,0.00000000D+00& +&,0.78020170D+03,0.250D+03,0.220D+02,0.19505000D+01,0.00000000D+00& +&,0.71360600D+03,0.250D+03,0.230D+02,0.19505000D+01,0.00000000D+00& +&,0.56166940D+03,0.250D+03,0.240D+02,0.19505000D+01,0.00000000D+00& +&,0.61332300D+03,0.250D+03,0.250D+02,0.19505000D+01,0.00000000D+00& +&,0.48085880D+03,0.250D+03,0.260D+02,0.19505000D+01,0.00000000D+00& +&,0.50875980D+03,0.250D+03,0.270D+02,0.19505000D+01,0.00000000D+00& +&,0.52479280D+03,0.250D+03,0.280D+02,0.19505000D+01,0.00000000D+00& +&,0.40197520D+03,0.250D+03,0.290D+02,0.19505000D+01,0.00000000D+00& +&,0.41137780D+03,0.250D+03,0.300D+02,0.19505000D+01,0.00000000D+00& +&,0.48787860D+03,0.250D+03,0.310D+02,0.19505000D+01,0.00000000D+00& +&,0.42801030D+03,0.250D+03,0.320D+02,0.19505000D+01,0.00000000D+00& +&,0.36315760D+03,0.250D+03,0.330D+02,0.19505000D+01,0.00000000D+00& +&,0.32471350D+03,0.250D+03,0.340D+02,0.19505000D+01,0.00000000D+00& +&,0.28310510D+03,0.250D+03,0.350D+02,0.19505000D+01,0.00000000D+00& +&/) +pars( 115201: 115300)=(/& +&0.24534090D+03,0.250D+03,0.360D+02,0.19505000D+01,0.00000000D+00& +&,0.13416152D+04,0.250D+03,0.370D+02,0.19505000D+01,0.00000000D+00& +&,0.11697495D+04,0.250D+03,0.380D+02,0.19505000D+01,0.00000000D+00& +&,0.10209627D+04,0.250D+03,0.390D+02,0.19505000D+01,0.00000000D+00& +&,0.91534550D+03,0.250D+03,0.400D+02,0.19505000D+01,0.00000000D+00& +&,0.83320500D+03,0.250D+03,0.410D+02,0.19505000D+01,0.00000000D+00& +&,0.64106430D+03,0.250D+03,0.420D+02,0.19505000D+01,0.00000000D+00& +&,0.71622390D+03,0.250D+03,0.430D+02,0.19505000D+01,0.00000000D+00& +&,0.54361040D+03,0.250D+03,0.440D+02,0.19505000D+01,0.00000000D+00& +&,0.59452770D+03,0.250D+03,0.450D+02,0.19505000D+01,0.00000000D+00& +&,0.55071590D+03,0.250D+03,0.460D+02,0.19505000D+01,0.00000000D+00& +&,0.45912190D+03,0.250D+03,0.470D+02,0.19505000D+01,0.00000000D+00& +&,0.48457590D+03,0.250D+03,0.480D+02,0.19505000D+01,0.00000000D+00& +&,0.61033820D+03,0.250D+03,0.490D+02,0.19505000D+01,0.00000000D+00& +&,0.56212760D+03,0.250D+03,0.500D+02,0.19505000D+01,0.00000000D+00& +&,0.49873950D+03,0.250D+03,0.510D+02,0.19505000D+01,0.00000000D+00& +&,0.46138680D+03,0.250D+03,0.520D+02,0.19505000D+01,0.00000000D+00& +&,0.41581730D+03,0.250D+03,0.530D+02,0.19505000D+01,0.00000000D+00& +&,0.37264800D+03,0.250D+03,0.540D+02,0.19505000D+01,0.00000000D+00& +&,0.16336348D+04,0.250D+03,0.550D+02,0.19505000D+01,0.00000000D+00& +&/) +pars( 115301: 115400)=(/& +&0.14924625D+04,0.250D+03,0.560D+02,0.19505000D+01,0.00000000D+00& +&,0.13065898D+04,0.250D+03,0.570D+02,0.19505000D+01,0.00000000D+00& +&,0.58945280D+03,0.250D+03,0.580D+02,0.19505000D+01,0.27991000D+01& +&,0.13207683D+04,0.250D+03,0.590D+02,0.19505000D+01,0.00000000D+00& +&,0.12676087D+04,0.250D+03,0.600D+02,0.19505000D+01,0.00000000D+00& +&,0.12356389D+04,0.250D+03,0.610D+02,0.19505000D+01,0.00000000D+00& +&,0.12062616D+04,0.250D+03,0.620D+02,0.19505000D+01,0.00000000D+00& +&,0.11802039D+04,0.250D+03,0.630D+02,0.19505000D+01,0.00000000D+00& +&,0.92388260D+03,0.250D+03,0.640D+02,0.19505000D+01,0.00000000D+00& +&,0.10458286D+04,0.250D+03,0.650D+02,0.19505000D+01,0.00000000D+00& +&,0.10079093D+04,0.250D+03,0.660D+02,0.19505000D+01,0.00000000D+00& +&,0.10636161D+04,0.250D+03,0.670D+02,0.19505000D+01,0.00000000D+00& +&,0.10409736D+04,0.250D+03,0.680D+02,0.19505000D+01,0.00000000D+00& +&,0.10204995D+04,0.250D+03,0.690D+02,0.19505000D+01,0.00000000D+00& +&,0.10087709D+04,0.250D+03,0.700D+02,0.19505000D+01,0.00000000D+00& +&,0.84732020D+03,0.250D+03,0.710D+02,0.19505000D+01,0.00000000D+00& +&,0.83014100D+03,0.250D+03,0.720D+02,0.19505000D+01,0.00000000D+00& +&,0.75559170D+03,0.250D+03,0.730D+02,0.19505000D+01,0.00000000D+00& +&,0.63637500D+03,0.250D+03,0.740D+02,0.19505000D+01,0.00000000D+00& +&,0.64685600D+03,0.250D+03,0.750D+02,0.19505000D+01,0.00000000D+00& +&/) +pars( 115401: 115500)=(/& +&0.58485060D+03,0.250D+03,0.760D+02,0.19505000D+01,0.00000000D+00& +&,0.53455500D+03,0.250D+03,0.770D+02,0.19505000D+01,0.00000000D+00& +&,0.44293230D+03,0.250D+03,0.780D+02,0.19505000D+01,0.00000000D+00& +&,0.41343530D+03,0.250D+03,0.790D+02,0.19505000D+01,0.00000000D+00& +&,0.42506050D+03,0.250D+03,0.800D+02,0.19505000D+01,0.00000000D+00& +&,0.62552300D+03,0.250D+03,0.810D+02,0.19505000D+01,0.00000000D+00& +&,0.60984910D+03,0.250D+03,0.820D+02,0.19505000D+01,0.00000000D+00& +&,0.55825050D+03,0.250D+03,0.830D+02,0.19505000D+01,0.00000000D+00& +&,0.53115730D+03,0.250D+03,0.840D+02,0.19505000D+01,0.00000000D+00& +&,0.48873370D+03,0.250D+03,0.850D+02,0.19505000D+01,0.00000000D+00& +&,0.44666830D+03,0.250D+03,0.860D+02,0.19505000D+01,0.00000000D+00& +&,0.15382573D+04,0.250D+03,0.870D+02,0.19505000D+01,0.00000000D+00& +&,0.14729117D+04,0.250D+03,0.880D+02,0.19505000D+01,0.00000000D+00& +&,0.12978097D+04,0.250D+03,0.890D+02,0.19505000D+01,0.00000000D+00& +&,0.11613917D+04,0.250D+03,0.900D+02,0.19505000D+01,0.00000000D+00& +&,0.11551516D+04,0.250D+03,0.910D+02,0.19505000D+01,0.00000000D+00& +&,0.11183627D+04,0.250D+03,0.920D+02,0.19505000D+01,0.00000000D+00& +&,0.11544374D+04,0.250D+03,0.930D+02,0.19505000D+01,0.00000000D+00& +&,0.11174761D+04,0.250D+03,0.940D+02,0.19505000D+01,0.00000000D+00& +&,0.61486800D+02,0.250D+03,0.101D+03,0.19505000D+01,0.00000000D+00& +&/) +pars( 115501: 115600)=(/& +&0.20220530D+03,0.250D+03,0.103D+03,0.19505000D+01,0.98650000D+00& +&,0.25735510D+03,0.250D+03,0.104D+03,0.19505000D+01,0.98080000D+00& +&,0.19488950D+03,0.250D+03,0.105D+03,0.19505000D+01,0.97060000D+00& +&,0.14592740D+03,0.250D+03,0.106D+03,0.19505000D+01,0.98680000D+00& +&,0.10078260D+03,0.250D+03,0.107D+03,0.19505000D+01,0.99440000D+00& +&,0.72992300D+02,0.250D+03,0.108D+03,0.19505000D+01,0.99250000D+00& +&,0.49877800D+02,0.250D+03,0.109D+03,0.19505000D+01,0.99820000D+00& +&,0.29601550D+03,0.250D+03,0.111D+03,0.19505000D+01,0.96840000D+00& +&,0.45814250D+03,0.250D+03,0.112D+03,0.19505000D+01,0.96280000D+00& +&,0.46215210D+03,0.250D+03,0.113D+03,0.19505000D+01,0.96480000D+00& +&,0.36887960D+03,0.250D+03,0.114D+03,0.19505000D+01,0.95070000D+00& +&,0.30043180D+03,0.250D+03,0.115D+03,0.19505000D+01,0.99470000D+00& +&,0.25300030D+03,0.250D+03,0.116D+03,0.19505000D+01,0.99480000D+00& +&,0.20589540D+03,0.250D+03,0.117D+03,0.19505000D+01,0.99720000D+00& +&,0.40608450D+03,0.250D+03,0.119D+03,0.19505000D+01,0.97670000D+00& +&,0.78442190D+03,0.250D+03,0.120D+03,0.19505000D+01,0.98310000D+00& +&,0.40440960D+03,0.250D+03,0.121D+03,0.19505000D+01,0.18627000D+01& +&,0.39026550D+03,0.250D+03,0.122D+03,0.19505000D+01,0.18299000D+01& +&,0.38249970D+03,0.250D+03,0.123D+03,0.19505000D+01,0.19138000D+01& +&,0.37920210D+03,0.250D+03,0.124D+03,0.19505000D+01,0.18269000D+01& +&/) +pars( 115601: 115700)=(/& +&0.34791510D+03,0.250D+03,0.125D+03,0.19505000D+01,0.16406000D+01& +&,0.32164840D+03,0.250D+03,0.126D+03,0.19505000D+01,0.16483000D+01& +&,0.30680410D+03,0.250D+03,0.127D+03,0.19505000D+01,0.17149000D+01& +&,0.30002320D+03,0.250D+03,0.128D+03,0.19505000D+01,0.17937000D+01& +&,0.29714060D+03,0.250D+03,0.129D+03,0.19505000D+01,0.95760000D+00& +&,0.27760830D+03,0.250D+03,0.130D+03,0.19505000D+01,0.19419000D+01& +&,0.45760310D+03,0.250D+03,0.131D+03,0.19505000D+01,0.96010000D+00& +&,0.39986460D+03,0.250D+03,0.132D+03,0.19505000D+01,0.94340000D+00& +&,0.35687340D+03,0.250D+03,0.133D+03,0.19505000D+01,0.98890000D+00& +&,0.32485020D+03,0.250D+03,0.134D+03,0.19505000D+01,0.99010000D+00& +&,0.28512610D+03,0.250D+03,0.135D+03,0.19505000D+01,0.99740000D+00& +&,0.48384610D+03,0.250D+03,0.137D+03,0.19505000D+01,0.97380000D+00& +&,0.95464460D+03,0.250D+03,0.138D+03,0.19505000D+01,0.98010000D+00& +&,0.72429340D+03,0.250D+03,0.139D+03,0.19505000D+01,0.19153000D+01& +&,0.53482740D+03,0.250D+03,0.140D+03,0.19505000D+01,0.19355000D+01& +&,0.54017920D+03,0.250D+03,0.141D+03,0.19505000D+01,0.19545000D+01& +&,0.50302360D+03,0.250D+03,0.142D+03,0.19505000D+01,0.19420000D+01& +&,0.56629020D+03,0.250D+03,0.143D+03,0.19505000D+01,0.16682000D+01& +&,0.43711840D+03,0.250D+03,0.144D+03,0.19505000D+01,0.18584000D+01& +&,0.40874340D+03,0.250D+03,0.145D+03,0.19505000D+01,0.19003000D+01& +&/) +pars( 115701: 115800)=(/& +&0.37927910D+03,0.250D+03,0.146D+03,0.19505000D+01,0.18630000D+01& +&,0.36709070D+03,0.250D+03,0.147D+03,0.19505000D+01,0.96790000D+00& +&,0.36239660D+03,0.250D+03,0.148D+03,0.19505000D+01,0.19539000D+01& +&,0.58092600D+03,0.250D+03,0.149D+03,0.19505000D+01,0.96330000D+00& +&,0.52329100D+03,0.250D+03,0.150D+03,0.19505000D+01,0.95140000D+00& +&,0.48848390D+03,0.250D+03,0.151D+03,0.19505000D+01,0.97490000D+00& +&,0.46096710D+03,0.250D+03,0.152D+03,0.19505000D+01,0.98110000D+00& +&,0.41974500D+03,0.250D+03,0.153D+03,0.19505000D+01,0.99680000D+00& +&,0.57029930D+03,0.250D+03,0.155D+03,0.19505000D+01,0.99090000D+00& +&,0.12390351D+04,0.250D+03,0.156D+03,0.19505000D+01,0.97970000D+00& +&,0.91712310D+03,0.250D+03,0.157D+03,0.19505000D+01,0.19373000D+01& +&,0.57151660D+03,0.250D+03,0.159D+03,0.19505000D+01,0.29425000D+01& +&,0.55966960D+03,0.250D+03,0.160D+03,0.19505000D+01,0.29455000D+01& +&,0.54179760D+03,0.250D+03,0.161D+03,0.19505000D+01,0.29413000D+01& +&,0.54480780D+03,0.250D+03,0.162D+03,0.19505000D+01,0.29300000D+01& +&,0.52623920D+03,0.250D+03,0.163D+03,0.19505000D+01,0.18286000D+01& +&,0.54841680D+03,0.250D+03,0.164D+03,0.19505000D+01,0.28732000D+01& +&,0.51479430D+03,0.250D+03,0.165D+03,0.19505000D+01,0.29086000D+01& +&,0.52439740D+03,0.250D+03,0.166D+03,0.19505000D+01,0.28965000D+01& +&,0.48836000D+03,0.250D+03,0.167D+03,0.19505000D+01,0.29242000D+01& +&/) +pars( 115801: 115900)=(/& +&0.47434360D+03,0.250D+03,0.168D+03,0.19505000D+01,0.29282000D+01& +&,0.47138980D+03,0.250D+03,0.169D+03,0.19505000D+01,0.29246000D+01& +&,0.49604540D+03,0.250D+03,0.170D+03,0.19505000D+01,0.28482000D+01& +&,0.45549010D+03,0.250D+03,0.171D+03,0.19505000D+01,0.29219000D+01& +&,0.62165690D+03,0.250D+03,0.172D+03,0.19505000D+01,0.19254000D+01& +&,0.57541630D+03,0.250D+03,0.173D+03,0.19505000D+01,0.19459000D+01& +&,0.52355470D+03,0.250D+03,0.174D+03,0.19505000D+01,0.19292000D+01& +&,0.53103290D+03,0.250D+03,0.175D+03,0.19505000D+01,0.18104000D+01& +&,0.46190580D+03,0.250D+03,0.176D+03,0.19505000D+01,0.18858000D+01& +&,0.43406330D+03,0.250D+03,0.177D+03,0.19505000D+01,0.18648000D+01& +&,0.41431110D+03,0.250D+03,0.178D+03,0.19505000D+01,0.19188000D+01& +&,0.39608640D+03,0.250D+03,0.179D+03,0.19505000D+01,0.98460000D+00& +&,0.38190670D+03,0.250D+03,0.180D+03,0.19505000D+01,0.19896000D+01& +&,0.62293810D+03,0.250D+03,0.181D+03,0.19505000D+01,0.92670000D+00& +&,0.56542470D+03,0.250D+03,0.182D+03,0.19505000D+01,0.93830000D+00& +&,0.54706010D+03,0.250D+03,0.183D+03,0.19505000D+01,0.98200000D+00& +&,0.53109590D+03,0.250D+03,0.184D+03,0.19505000D+01,0.98150000D+00& +&,0.49464220D+03,0.250D+03,0.185D+03,0.19505000D+01,0.99540000D+00& +&,0.64214730D+03,0.250D+03,0.187D+03,0.19505000D+01,0.97050000D+00& +&,0.12295628D+04,0.250D+03,0.188D+03,0.19505000D+01,0.96620000D+00& +&/) +pars( 115901: 116000)=(/& +&0.67640190D+03,0.250D+03,0.189D+03,0.19505000D+01,0.29070000D+01& +&,0.78351290D+03,0.250D+03,0.190D+03,0.19505000D+01,0.28844000D+01& +&,0.69937990D+03,0.250D+03,0.191D+03,0.19505000D+01,0.28738000D+01& +&,0.61633520D+03,0.250D+03,0.192D+03,0.19505000D+01,0.28878000D+01& +&,0.59268480D+03,0.250D+03,0.193D+03,0.19505000D+01,0.29095000D+01& +&,0.71854240D+03,0.250D+03,0.194D+03,0.19505000D+01,0.19209000D+01& +&,0.16642480D+03,0.250D+03,0.204D+03,0.19505000D+01,0.19697000D+01& +&,0.16321840D+03,0.250D+03,0.205D+03,0.19505000D+01,0.19441000D+01& +&,0.11859420D+03,0.250D+03,0.206D+03,0.19505000D+01,0.19985000D+01& +&,0.94569600D+02,0.250D+03,0.207D+03,0.19505000D+01,0.20143000D+01& +&,0.64302200D+02,0.250D+03,0.208D+03,0.19505000D+01,0.19887000D+01& +&,0.29661470D+03,0.250D+03,0.212D+03,0.19505000D+01,0.19496000D+01& +&,0.35855000D+03,0.250D+03,0.213D+03,0.19505000D+01,0.19311000D+01& +&,0.34274070D+03,0.250D+03,0.214D+03,0.19505000D+01,0.19435000D+01& +&,0.29645720D+03,0.250D+03,0.215D+03,0.19505000D+01,0.20102000D+01& +&,0.24785630D+03,0.250D+03,0.216D+03,0.19505000D+01,0.19903000D+01& +&,0.41557270D+03,0.250D+03,0.220D+03,0.19505000D+01,0.19349000D+01& +&,0.39827950D+03,0.250D+03,0.221D+03,0.19505000D+01,0.28999000D+01& +&,0.40309190D+03,0.250D+03,0.222D+03,0.19505000D+01,0.38675000D+01& +&,0.36892090D+03,0.250D+03,0.223D+03,0.19505000D+01,0.29110000D+01& +&/) +pars( 116001: 116100)=(/& +&0.27646740D+03,0.250D+03,0.224D+03,0.19505000D+01,0.10619100D+02& +&,0.23583660D+03,0.250D+03,0.225D+03,0.19505000D+01,0.98849000D+01& +&,0.23159140D+03,0.250D+03,0.226D+03,0.19505000D+01,0.91376000D+01& +&,0.27286680D+03,0.250D+03,0.227D+03,0.19505000D+01,0.29263000D+01& +&,0.25387790D+03,0.250D+03,0.228D+03,0.19505000D+01,0.65458000D+01& +&,0.36080170D+03,0.250D+03,0.231D+03,0.19505000D+01,0.19315000D+01& +&,0.38032910D+03,0.250D+03,0.232D+03,0.19505000D+01,0.19447000D+01& +&,0.34730490D+03,0.250D+03,0.233D+03,0.19505000D+01,0.19793000D+01& +&,0.32226350D+03,0.250D+03,0.234D+03,0.19505000D+01,0.19812000D+01& +&,0.49753160D+03,0.250D+03,0.238D+03,0.19505000D+01,0.19143000D+01& +&,0.47720360D+03,0.250D+03,0.239D+03,0.19505000D+01,0.28903000D+01& +&,0.48076680D+03,0.250D+03,0.240D+03,0.19505000D+01,0.39106000D+01& +&,0.46495560D+03,0.250D+03,0.241D+03,0.19505000D+01,0.29225000D+01& +&,0.40969630D+03,0.250D+03,0.242D+03,0.19505000D+01,0.11055600D+02& +&,0.36063780D+03,0.250D+03,0.243D+03,0.19505000D+01,0.95402000D+01& +&,0.34045080D+03,0.250D+03,0.244D+03,0.19505000D+01,0.88895000D+01& +&,0.34781660D+03,0.250D+03,0.245D+03,0.19505000D+01,0.29696000D+01& +&,0.36373910D+03,0.250D+03,0.246D+03,0.19505000D+01,0.57095000D+01& +&,0.46496770D+03,0.250D+03,0.249D+03,0.19505000D+01,0.19378000D+01& +&,0.50541480D+03,0.250D+03,0.250D+03,0.19505000D+01,0.19505000D+01& +&/) +pars( 116101: 116200)=(/& +&0.36227700D+02,0.251D+03,0.100D+01,0.19523000D+01,0.91180000D+00& +&,0.24014100D+02,0.251D+03,0.200D+01,0.19523000D+01,0.00000000D+00& +&,0.54685470D+03,0.251D+03,0.300D+01,0.19523000D+01,0.00000000D+00& +&,0.32111700D+03,0.251D+03,0.400D+01,0.19523000D+01,0.00000000D+00& +&,0.21779050D+03,0.251D+03,0.500D+01,0.19523000D+01,0.00000000D+00& +&,0.14775190D+03,0.251D+03,0.600D+01,0.19523000D+01,0.00000000D+00& +&,0.10359080D+03,0.251D+03,0.700D+01,0.19523000D+01,0.00000000D+00& +&,0.78560000D+02,0.251D+03,0.800D+01,0.19523000D+01,0.00000000D+00& +&,0.59593700D+02,0.251D+03,0.900D+01,0.19523000D+01,0.00000000D+00& +&,0.45889400D+02,0.251D+03,0.100D+02,0.19523000D+01,0.00000000D+00& +&,0.65457160D+03,0.251D+03,0.110D+02,0.19523000D+01,0.00000000D+00& +&,0.51028240D+03,0.251D+03,0.120D+02,0.19523000D+01,0.00000000D+00& +&,0.47233520D+03,0.251D+03,0.130D+02,0.19523000D+01,0.00000000D+00& +&,0.37405660D+03,0.251D+03,0.140D+02,0.19523000D+01,0.00000000D+00& +&,0.29271450D+03,0.251D+03,0.150D+02,0.19523000D+01,0.00000000D+00& +&,0.24337850D+03,0.251D+03,0.160D+02,0.19523000D+01,0.00000000D+00& +&,0.19910820D+03,0.251D+03,0.170D+02,0.19523000D+01,0.00000000D+00& +&,0.16307830D+03,0.251D+03,0.180D+02,0.19523000D+01,0.00000000D+00& +&,0.10694211D+04,0.251D+03,0.190D+02,0.19523000D+01,0.00000000D+00& +&,0.89182320D+03,0.251D+03,0.200D+02,0.19523000D+01,0.00000000D+00& +&/) +pars( 116201: 116300)=(/& +&0.73841210D+03,0.251D+03,0.210D+02,0.19523000D+01,0.00000000D+00& +&,0.71434970D+03,0.251D+03,0.220D+02,0.19523000D+01,0.00000000D+00& +&,0.65487180D+03,0.251D+03,0.230D+02,0.19523000D+01,0.00000000D+00& +&,0.51581520D+03,0.251D+03,0.240D+02,0.19523000D+01,0.00000000D+00& +&,0.56471100D+03,0.251D+03,0.250D+02,0.19523000D+01,0.00000000D+00& +&,0.44324120D+03,0.251D+03,0.260D+02,0.19523000D+01,0.00000000D+00& +&,0.47101860D+03,0.251D+03,0.270D+02,0.19523000D+01,0.00000000D+00& +&,0.48471110D+03,0.251D+03,0.280D+02,0.19523000D+01,0.00000000D+00& +&,0.37150280D+03,0.251D+03,0.290D+02,0.19523000D+01,0.00000000D+00& +&,0.38278190D+03,0.251D+03,0.300D+02,0.19523000D+01,0.00000000D+00& +&,0.45296620D+03,0.251D+03,0.310D+02,0.19523000D+01,0.00000000D+00& +&,0.40100980D+03,0.251D+03,0.320D+02,0.19523000D+01,0.00000000D+00& +&,0.34304870D+03,0.251D+03,0.330D+02,0.19523000D+01,0.00000000D+00& +&,0.30828460D+03,0.251D+03,0.340D+02,0.19523000D+01,0.00000000D+00& +&,0.27015060D+03,0.251D+03,0.350D+02,0.19523000D+01,0.00000000D+00& +&,0.23518820D+03,0.251D+03,0.360D+02,0.19523000D+01,0.00000000D+00& +&,0.11994646D+04,0.251D+03,0.370D+02,0.19523000D+01,0.00000000D+00& +&,0.10619947D+04,0.251D+03,0.380D+02,0.19523000D+01,0.00000000D+00& +&,0.93369560D+03,0.251D+03,0.390D+02,0.19523000D+01,0.00000000D+00& +&,0.84095330D+03,0.251D+03,0.400D+02,0.19523000D+01,0.00000000D+00& +&/) +pars( 116301: 116400)=(/& +&0.76784150D+03,0.251D+03,0.410D+02,0.19523000D+01,0.00000000D+00& +&,0.59396240D+03,0.251D+03,0.420D+02,0.19523000D+01,0.00000000D+00& +&,0.66226990D+03,0.251D+03,0.430D+02,0.19523000D+01,0.00000000D+00& +&,0.50560890D+03,0.251D+03,0.440D+02,0.19523000D+01,0.00000000D+00& +&,0.55281280D+03,0.251D+03,0.450D+02,0.19523000D+01,0.00000000D+00& +&,0.51303450D+03,0.251D+03,0.460D+02,0.19523000D+01,0.00000000D+00& +&,0.42738710D+03,0.251D+03,0.470D+02,0.19523000D+01,0.00000000D+00& +&,0.45249980D+03,0.251D+03,0.480D+02,0.19523000D+01,0.00000000D+00& +&,0.56656420D+03,0.251D+03,0.490D+02,0.19523000D+01,0.00000000D+00& +&,0.52563100D+03,0.251D+03,0.500D+02,0.19523000D+01,0.00000000D+00& +&,0.46972550D+03,0.251D+03,0.510D+02,0.19523000D+01,0.00000000D+00& +&,0.43644300D+03,0.251D+03,0.520D+02,0.19523000D+01,0.00000000D+00& +&,0.39516260D+03,0.251D+03,0.530D+02,0.19523000D+01,0.00000000D+00& +&,0.35567420D+03,0.251D+03,0.540D+02,0.19523000D+01,0.00000000D+00& +&,0.14614083D+04,0.251D+03,0.550D+02,0.19523000D+01,0.00000000D+00& +&,0.13520527D+04,0.251D+03,0.560D+02,0.19523000D+01,0.00000000D+00& +&,0.11922239D+04,0.251D+03,0.570D+02,0.19523000D+01,0.00000000D+00& +&,0.55449760D+03,0.251D+03,0.580D+02,0.19523000D+01,0.27991000D+01& +&,0.11993914D+04,0.251D+03,0.590D+02,0.19523000D+01,0.00000000D+00& +&,0.11524260D+04,0.251D+03,0.600D+02,0.19523000D+01,0.00000000D+00& +&/) +pars( 116401: 116500)=(/& +&0.11237195D+04,0.251D+03,0.610D+02,0.19523000D+01,0.00000000D+00& +&,0.10972997D+04,0.251D+03,0.620D+02,0.19523000D+01,0.00000000D+00& +&,0.10738792D+04,0.251D+03,0.630D+02,0.19523000D+01,0.00000000D+00& +&,0.84761650D+03,0.251D+03,0.640D+02,0.19523000D+01,0.00000000D+00& +&,0.94867820D+03,0.251D+03,0.650D+02,0.19523000D+01,0.00000000D+00& +&,0.91560320D+03,0.251D+03,0.660D+02,0.19523000D+01,0.00000000D+00& +&,0.96949560D+03,0.251D+03,0.670D+02,0.19523000D+01,0.00000000D+00& +&,0.94902750D+03,0.251D+03,0.680D+02,0.19523000D+01,0.00000000D+00& +&,0.93061310D+03,0.251D+03,0.690D+02,0.19523000D+01,0.00000000D+00& +&,0.91959590D+03,0.251D+03,0.700D+02,0.19523000D+01,0.00000000D+00& +&,0.77679900D+03,0.251D+03,0.710D+02,0.19523000D+01,0.00000000D+00& +&,0.76667010D+03,0.251D+03,0.720D+02,0.19523000D+01,0.00000000D+00& +&,0.70099760D+03,0.251D+03,0.730D+02,0.19523000D+01,0.00000000D+00& +&,0.59261750D+03,0.251D+03,0.740D+02,0.19523000D+01,0.00000000D+00& +&,0.60337400D+03,0.251D+03,0.750D+02,0.19523000D+01,0.00000000D+00& +&,0.54765300D+03,0.251D+03,0.760D+02,0.19523000D+01,0.00000000D+00& +&,0.50212300D+03,0.251D+03,0.770D+02,0.19523000D+01,0.00000000D+00& +&,0.41748050D+03,0.251D+03,0.780D+02,0.19523000D+01,0.00000000D+00& +&,0.39019750D+03,0.251D+03,0.790D+02,0.19523000D+01,0.00000000D+00& +&,0.40170990D+03,0.251D+03,0.800D+02,0.19523000D+01,0.00000000D+00& +&/) +pars( 116501: 116600)=(/& +&0.58191410D+03,0.251D+03,0.810D+02,0.19523000D+01,0.00000000D+00& +&,0.57046250D+03,0.251D+03,0.820D+02,0.19523000D+01,0.00000000D+00& +&,0.52553390D+03,0.251D+03,0.830D+02,0.19523000D+01,0.00000000D+00& +&,0.50188930D+03,0.251D+03,0.840D+02,0.19523000D+01,0.00000000D+00& +&,0.46384860D+03,0.251D+03,0.850D+02,0.19523000D+01,0.00000000D+00& +&,0.42562050D+03,0.251D+03,0.860D+02,0.19523000D+01,0.00000000D+00& +&,0.13840410D+04,0.251D+03,0.870D+02,0.19523000D+01,0.00000000D+00& +&,0.13394353D+04,0.251D+03,0.880D+02,0.19523000D+01,0.00000000D+00& 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+&,0.30288030D+03,0.251D+03,0.126D+03,0.19523000D+01,0.16483000D+01& +&,0.28891150D+03,0.251D+03,0.127D+03,0.19523000D+01,0.17149000D+01& +&,0.28239730D+03,0.251D+03,0.128D+03,0.19523000D+01,0.17937000D+01& +&,0.27851920D+03,0.251D+03,0.129D+03,0.19523000D+01,0.95760000D+00& +&/) +pars( 116701: 116800)=(/& +&0.26216840D+03,0.251D+03,0.130D+03,0.19523000D+01,0.19419000D+01& +&,0.42584750D+03,0.251D+03,0.131D+03,0.19523000D+01,0.96010000D+00& +&,0.37544380D+03,0.251D+03,0.132D+03,0.19523000D+01,0.94340000D+00& +&,0.33727630D+03,0.251D+03,0.133D+03,0.19523000D+01,0.98890000D+00& +&,0.30839060D+03,0.251D+03,0.134D+03,0.19523000D+01,0.99010000D+00& +&,0.27200760D+03,0.251D+03,0.135D+03,0.19523000D+01,0.99740000D+00& +&,0.44976690D+03,0.251D+03,0.137D+03,0.19523000D+01,0.97380000D+00& +&,0.86748280D+03,0.251D+03,0.138D+03,0.19523000D+01,0.98010000D+00& +&,0.66777030D+03,0.251D+03,0.139D+03,0.19523000D+01,0.19153000D+01& +&,0.50031680D+03,0.251D+03,0.140D+03,0.19523000D+01,0.19355000D+01& +&,0.50520350D+03,0.251D+03,0.141D+03,0.19523000D+01,0.19545000D+01& +&,0.47139900D+03,0.251D+03,0.142D+03,0.19523000D+01,0.19420000D+01& +&,0.52700000D+03,0.251D+03,0.143D+03,0.19523000D+01,0.16682000D+01& +&,0.41174300D+03,0.251D+03,0.144D+03,0.19523000D+01,0.18584000D+01& +&,0.38521960D+03,0.251D+03,0.145D+03,0.19523000D+01,0.19003000D+01& +&,0.35780550D+03,0.251D+03,0.146D+03,0.19523000D+01,0.18630000D+01& +&,0.34602160D+03,0.251D+03,0.147D+03,0.19523000D+01,0.96790000D+00& +&,0.34293620D+03,0.251D+03,0.148D+03,0.19523000D+01,0.19539000D+01& +&,0.54066240D+03,0.251D+03,0.149D+03,0.19523000D+01,0.96330000D+00& +&,0.49072030D+03,0.251D+03,0.150D+03,0.19523000D+01,0.95140000D+00& +&/) +pars( 116801: 116900)=(/& +&0.46051500D+03,0.251D+03,0.151D+03,0.19523000D+01,0.97490000D+00& +&,0.43616550D+03,0.251D+03,0.152D+03,0.19523000D+01,0.98110000D+00& +&,0.39886600D+03,0.251D+03,0.153D+03,0.19523000D+01,0.99680000D+00& +&,0.53323930D+03,0.251D+03,0.155D+03,0.19523000D+01,0.99090000D+00& +&,0.11229068D+04,0.251D+03,0.156D+03,0.19523000D+01,0.97970000D+00& +&,0.84459250D+03,0.251D+03,0.157D+03,0.19523000D+01,0.19373000D+01& +&,0.53785080D+03,0.251D+03,0.159D+03,0.19523000D+01,0.29425000D+01& +&,0.52673890D+03,0.251D+03,0.160D+03,0.19523000D+01,0.29455000D+01& +&,0.51010490D+03,0.251D+03,0.161D+03,0.19523000D+01,0.29413000D+01& +&,0.51239170D+03,0.251D+03,0.162D+03,0.19523000D+01,0.29300000D+01& +&,0.49317410D+03,0.251D+03,0.163D+03,0.19523000D+01,0.18286000D+01& +&,0.51559660D+03,0.251D+03,0.164D+03,0.19523000D+01,0.28732000D+01& +&,0.48442780D+03,0.251D+03,0.165D+03,0.19523000D+01,0.29086000D+01& +&,0.49251520D+03,0.251D+03,0.166D+03,0.19523000D+01,0.28965000D+01& +&,0.45997740D+03,0.251D+03,0.167D+03,0.19523000D+01,0.29242000D+01& +&,0.44693120D+03,0.251D+03,0.168D+03,0.19523000D+01,0.29282000D+01& +&,0.44402250D+03,0.251D+03,0.169D+03,0.19523000D+01,0.29246000D+01& +&,0.46651200D+03,0.251D+03,0.170D+03,0.19523000D+01,0.28482000D+01& +&,0.42927350D+03,0.251D+03,0.171D+03,0.19523000D+01,0.29219000D+01& +&,0.57861310D+03,0.251D+03,0.172D+03,0.19523000D+01,0.19254000D+01& +&/) +pars( 116901: 117000)=(/& +&0.53790480D+03,0.251D+03,0.173D+03,0.19523000D+01,0.19459000D+01& +&,0.49161910D+03,0.251D+03,0.174D+03,0.19523000D+01,0.19292000D+01& +&,0.49667380D+03,0.251D+03,0.175D+03,0.19523000D+01,0.18104000D+01& +&,0.43648690D+03,0.251D+03,0.176D+03,0.19523000D+01,0.18858000D+01& +&,0.41080070D+03,0.251D+03,0.177D+03,0.19523000D+01,0.18648000D+01& +&,0.39246080D+03,0.251D+03,0.178D+03,0.19523000D+01,0.19188000D+01& +&,0.37514240D+03,0.251D+03,0.179D+03,0.19523000D+01,0.98460000D+00& +&,0.36302260D+03,0.251D+03,0.180D+03,0.19523000D+01,0.19896000D+01& +&,0.58068260D+03,0.251D+03,0.181D+03,0.19523000D+01,0.92670000D+00& +&,0.53094590D+03,0.251D+03,0.182D+03,0.19523000D+01,0.93830000D+00& +&,0.51573940D+03,0.251D+03,0.183D+03,0.19523000D+01,0.98200000D+00& +&,0.50211810D+03,0.251D+03,0.184D+03,0.19523000D+01,0.98150000D+00& +&,0.46948140D+03,0.251D+03,0.185D+03,0.19523000D+01,0.99540000D+00& +&,0.60069020D+03,0.251D+03,0.187D+03,0.19523000D+01,0.97050000D+00& +&,0.11195215D+04,0.251D+03,0.188D+03,0.19523000D+01,0.96620000D+00& +&,0.63642920D+03,0.251D+03,0.189D+03,0.19523000D+01,0.29070000D+01& +&,0.73257850D+03,0.251D+03,0.190D+03,0.19523000D+01,0.28844000D+01& +&,0.65541880D+03,0.251D+03,0.191D+03,0.19523000D+01,0.28738000D+01& +&,0.58044230D+03,0.251D+03,0.192D+03,0.19523000D+01,0.28878000D+01& +&,0.55878270D+03,0.251D+03,0.193D+03,0.19523000D+01,0.29095000D+01& +&/) +pars( 117001: 117100)=(/& +&0.66842250D+03,0.251D+03,0.194D+03,0.19523000D+01,0.19209000D+01& +&,0.15675410D+03,0.251D+03,0.204D+03,0.19523000D+01,0.19697000D+01& +&,0.15413350D+03,0.251D+03,0.205D+03,0.19523000D+01,0.19441000D+01& +&,0.11315480D+03,0.251D+03,0.206D+03,0.19523000D+01,0.19985000D+01& +&,0.90704300D+02,0.251D+03,0.207D+03,0.19523000D+01,0.20143000D+01& +&,0.62195400D+02,0.251D+03,0.208D+03,0.19523000D+01,0.19887000D+01& 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+&0.33847720D+03,0.251D+03,0.231D+03,0.19523000D+01,0.19315000D+01& +&,0.35762210D+03,0.251D+03,0.232D+03,0.19523000D+01,0.19447000D+01& +&,0.32850830D+03,0.251D+03,0.233D+03,0.19523000D+01,0.19793000D+01& +&,0.30597730D+03,0.251D+03,0.234D+03,0.19523000D+01,0.19812000D+01& +&,0.46536830D+03,0.251D+03,0.238D+03,0.19523000D+01,0.19143000D+01& +&,0.44902050D+03,0.251D+03,0.239D+03,0.19523000D+01,0.28903000D+01& +&,0.45315700D+03,0.251D+03,0.240D+03,0.19523000D+01,0.39106000D+01& +&,0.43804100D+03,0.251D+03,0.241D+03,0.19523000D+01,0.29225000D+01& +&,0.38788180D+03,0.251D+03,0.242D+03,0.19523000D+01,0.11055600D+02& +&,0.34276350D+03,0.251D+03,0.243D+03,0.19523000D+01,0.95402000D+01& +&,0.32403570D+03,0.251D+03,0.244D+03,0.19523000D+01,0.88895000D+01& +&,0.32956900D+03,0.251D+03,0.245D+03,0.19523000D+01,0.29696000D+01& +&,0.34418570D+03,0.251D+03,0.246D+03,0.19523000D+01,0.57095000D+01& +&,0.43665200D+03,0.251D+03,0.249D+03,0.19523000D+01,0.19378000D+01& +&,0.47467200D+03,0.251D+03,0.250D+03,0.19523000D+01,0.19505000D+01& +&,0.44805730D+03,0.251D+03,0.251D+03,0.19523000D+01,0.19523000D+01& +&,0.35246100D+02,0.252D+03,0.100D+01,0.19639000D+01,0.91180000D+00& +&,0.23585100D+02,0.252D+03,0.200D+01,0.19639000D+01,0.00000000D+00& +&,0.51271640D+03,0.252D+03,0.300D+01,0.19639000D+01,0.00000000D+00& +&,0.30576290D+03,0.252D+03,0.400D+01,0.19639000D+01,0.00000000D+00& +&/) +pars( 117201: 117300)=(/& +&0.20945590D+03,0.252D+03,0.500D+01,0.19639000D+01,0.00000000D+00& +&,0.14319470D+03,0.252D+03,0.600D+01,0.19639000D+01,0.00000000D+00& +&,0.10097450D+03,0.252D+03,0.700D+01,0.19639000D+01,0.00000000D+00& +&,0.76886300D+02,0.252D+03,0.800D+01,0.19639000D+01,0.00000000D+00& +&,0.58522300D+02,0.252D+03,0.900D+01,0.19639000D+01,0.00000000D+00& +&,0.45183600D+02,0.252D+03,0.100D+02,0.19639000D+01,0.00000000D+00& +&,0.61435230D+03,0.252D+03,0.110D+02,0.19639000D+01,0.00000000D+00& +&,0.48450380D+03,0.252D+03,0.120D+02,0.19639000D+01,0.00000000D+00& 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+&,0.44986640D+03,0.252D+03,0.270D+02,0.19639000D+01,0.00000000D+00& +&,0.46232080D+03,0.252D+03,0.280D+02,0.19639000D+01,0.00000000D+00& +&,0.35464230D+03,0.252D+03,0.290D+02,0.19639000D+01,0.00000000D+00& +&,0.36661620D+03,0.252D+03,0.300D+02,0.19639000D+01,0.00000000D+00& +&,0.43326650D+03,0.252D+03,0.310D+02,0.19639000D+01,0.00000000D+00& +&,0.38551090D+03,0.252D+03,0.320D+02,0.19639000D+01,0.00000000D+00& +&,0.33138440D+03,0.252D+03,0.330D+02,0.19639000D+01,0.00000000D+00& +&,0.29873310D+03,0.252D+03,0.340D+02,0.19639000D+01,0.00000000D+00& +&,0.26262260D+03,0.252D+03,0.350D+02,0.19639000D+01,0.00000000D+00& +&,0.22931350D+03,0.252D+03,0.360D+02,0.19639000D+01,0.00000000D+00& +&,0.11257134D+04,0.252D+03,0.370D+02,0.19639000D+01,0.00000000D+00& +&,0.10038665D+04,0.252D+03,0.380D+02,0.19639000D+01,0.00000000D+00& +&,0.88595760D+03,0.252D+03,0.390D+02,0.19639000D+01,0.00000000D+00& +&,0.79994710D+03,0.252D+03,0.400D+02,0.19639000D+01,0.00000000D+00& +&,0.73167410D+03,0.252D+03,0.410D+02,0.19639000D+01,0.00000000D+00& +&,0.56783410D+03,0.252D+03,0.420D+02,0.19639000D+01,0.00000000D+00& +&,0.63235020D+03,0.252D+03,0.430D+02,0.19639000D+01,0.00000000D+00& +&,0.48447400D+03,0.252D+03,0.440D+02,0.19639000D+01,0.00000000D+00& +&/) +pars( 117401: 117500)=(/& +&0.52945790D+03,0.252D+03,0.450D+02,0.19639000D+01,0.00000000D+00& +&,0.49188120D+03,0.252D+03,0.460D+02,0.19639000D+01,0.00000000D+00& +&,0.40979950D+03,0.252D+03,0.470D+02,0.19639000D+01,0.00000000D+00& +&,0.43443580D+03,0.252D+03,0.480D+02,0.19639000D+01,0.00000000D+00& +&,0.54208910D+03,0.252D+03,0.490D+02,0.19639000D+01,0.00000000D+00& +&,0.50487630D+03,0.252D+03,0.500D+02,0.19639000D+01,0.00000000D+00& +&,0.45302540D+03,0.252D+03,0.510D+02,0.19639000D+01,0.00000000D+00& +&,0.42201870D+03,0.252D+03,0.520D+02,0.19639000D+01,0.00000000D+00& +&,0.38318370D+03,0.252D+03,0.530D+02,0.19639000D+01,0.00000000D+00& +&,0.34582830D+03,0.252D+03,0.540D+02,0.19639000D+01,0.00000000D+00& +&,0.13722422D+04,0.252D+03,0.550D+02,0.19639000D+01,0.00000000D+00& +&,0.12768973D+04,0.252D+03,0.560D+02,0.19639000D+01,0.00000000D+00& +&,0.11301276D+04,0.252D+03,0.570D+02,0.19639000D+01,0.00000000D+00& +&,0.53452440D+03,0.252D+03,0.580D+02,0.19639000D+01,0.27991000D+01& +&,0.11341681D+04,0.252D+03,0.590D+02,0.19639000D+01,0.00000000D+00& +&,0.10903536D+04,0.252D+03,0.600D+02,0.19639000D+01,0.00000000D+00& +&,0.10633516D+04,0.252D+03,0.610D+02,0.19639000D+01,0.00000000D+00& +&,0.10384792D+04,0.252D+03,0.620D+02,0.19639000D+01,0.00000000D+00& +&,0.10164371D+04,0.252D+03,0.630D+02,0.19639000D+01,0.00000000D+00& +&,0.80596520D+03,0.252D+03,0.640D+02,0.19639000D+01,0.00000000D+00& +&/) +pars( 117501: 117600)=(/& +&0.89702580D+03,0.252D+03,0.650D+02,0.19639000D+01,0.00000000D+00& +&,0.86641260D+03,0.252D+03,0.660D+02,0.19639000D+01,0.00000000D+00& +&,0.91841900D+03,0.252D+03,0.670D+02,0.19639000D+01,0.00000000D+00& +&,0.89909510D+03,0.252D+03,0.680D+02,0.19639000D+01,0.00000000D+00& +&,0.88176000D+03,0.252D+03,0.690D+02,0.19639000D+01,0.00000000D+00& +&,0.87114240D+03,0.252D+03,0.700D+02,0.19639000D+01,0.00000000D+00& +&,0.73817630D+03,0.252D+03,0.710D+02,0.19639000D+01,0.00000000D+00& +&,0.73134130D+03,0.252D+03,0.720D+02,0.19639000D+01,0.00000000D+00& +&,0.67040070D+03,0.252D+03,0.730D+02,0.19639000D+01,0.00000000D+00& +&,0.56812010D+03,0.252D+03,0.740D+02,0.19639000D+01,0.00000000D+00& +&,0.57890380D+03,0.252D+03,0.750D+02,0.19639000D+01,0.00000000D+00& +&,0.52661010D+03,0.252D+03,0.760D+02,0.19639000D+01,0.00000000D+00& +&,0.48371080D+03,0.252D+03,0.770D+02,0.19639000D+01,0.00000000D+00& +&,0.40307740D+03,0.252D+03,0.780D+02,0.19639000D+01,0.00000000D+00& +&,0.37705920D+03,0.252D+03,0.790D+02,0.19639000D+01,0.00000000D+00& +&,0.38840990D+03,0.252D+03,0.800D+02,0.19639000D+01,0.00000000D+00& +&,0.55767540D+03,0.252D+03,0.810D+02,0.19639000D+01,0.00000000D+00& +&,0.54820960D+03,0.252D+03,0.820D+02,0.19639000D+01,0.00000000D+00& +&,0.50681290D+03,0.252D+03,0.830D+02,0.19639000D+01,0.00000000D+00& +&,0.48504920D+03,0.252D+03,0.840D+02,0.19639000D+01,0.00000000D+00& +&/) +pars( 117601: 117700)=(/& +&0.44946500D+03,0.252D+03,0.850D+02,0.19639000D+01,0.00000000D+00& +&,0.41343530D+03,0.252D+03,0.860D+02,0.19639000D+01,0.00000000D+00& +&,0.13034917D+04,0.252D+03,0.870D+02,0.19639000D+01,0.00000000D+00& +&,0.12675667D+04,0.252D+03,0.880D+02,0.19639000D+01,0.00000000D+00& +&,0.11280206D+04,0.252D+03,0.890D+02,0.19639000D+01,0.00000000D+00& +&,0.10215531D+04,0.252D+03,0.900D+02,0.19639000D+01,0.00000000D+00& +&,0.10104948D+04,0.252D+03,0.910D+02,0.19639000D+01,0.00000000D+00& +&,0.97859690D+03,0.252D+03,0.920D+02,0.19639000D+01,0.00000000D+00& +&,0.10027172D+04,0.252D+03,0.930D+02,0.19639000D+01,0.00000000D+00& +&,0.97186890D+03,0.252D+03,0.940D+02,0.19639000D+01,0.00000000D+00& +&,0.56276900D+02,0.252D+03,0.101D+03,0.19639000D+01,0.00000000D+00& +&,0.17817450D+03,0.252D+03,0.103D+03,0.19639000D+01,0.98650000D+00& +&,0.22803400D+03,0.252D+03,0.104D+03,0.19639000D+01,0.98080000D+00& +&,0.17677650D+03,0.252D+03,0.105D+03,0.19639000D+01,0.97060000D+00& +&,0.13427420D+03,0.252D+03,0.106D+03,0.19639000D+01,0.98680000D+00& +&,0.94162200D+02,0.252D+03,0.107D+03,0.19639000D+01,0.99440000D+00& +&,0.69039900D+02,0.252D+03,0.108D+03,0.19639000D+01,0.99250000D+00& +&,0.47877100D+02,0.252D+03,0.109D+03,0.19639000D+01,0.99820000D+00& +&,0.25966980D+03,0.252D+03,0.111D+03,0.19639000D+01,0.96840000D+00& +&,0.40103040D+03,0.252D+03,0.112D+03,0.19639000D+01,0.96280000D+00& +&/) +pars( 117701: 117800)=(/& +&0.40936850D+03,0.252D+03,0.113D+03,0.19639000D+01,0.96480000D+00& +&,0.33269600D+03,0.252D+03,0.114D+03,0.19639000D+01,0.95070000D+00& +&,0.27467950D+03,0.252D+03,0.115D+03,0.19639000D+01,0.99470000D+00& +&,0.23351090D+03,0.252D+03,0.116D+03,0.19639000D+01,0.99480000D+00& +&,0.19189600D+03,0.252D+03,0.117D+03,0.19639000D+01,0.99720000D+00& +&,0.36037990D+03,0.252D+03,0.119D+03,0.19639000D+01,0.97670000D+00& +&,0.67520960D+03,0.252D+03,0.120D+03,0.19639000D+01,0.98310000D+00& +&,0.36377550D+03,0.252D+03,0.121D+03,0.19639000D+01,0.18627000D+01& +&,0.35131790D+03,0.252D+03,0.122D+03,0.19639000D+01,0.18299000D+01& +&,0.34423720D+03,0.252D+03,0.123D+03,0.19639000D+01,0.19138000D+01& +&,0.34067740D+03,0.252D+03,0.124D+03,0.19639000D+01,0.18269000D+01& +&,0.31512290D+03,0.252D+03,0.125D+03,0.19639000D+01,0.16406000D+01& +&,0.29209790D+03,0.252D+03,0.126D+03,0.19639000D+01,0.16483000D+01& +&,0.27865290D+03,0.252D+03,0.127D+03,0.19639000D+01,0.17149000D+01& +&,0.27230380D+03,0.252D+03,0.128D+03,0.19639000D+01,0.17937000D+01& +&,0.26795690D+03,0.252D+03,0.129D+03,0.19639000D+01,0.95760000D+00& +&,0.25325200D+03,0.252D+03,0.130D+03,0.19639000D+01,0.19419000D+01& +&,0.40786260D+03,0.252D+03,0.131D+03,0.19639000D+01,0.96010000D+00& +&,0.36139310D+03,0.252D+03,0.132D+03,0.19639000D+01,0.94340000D+00& +&,0.32590920D+03,0.252D+03,0.133D+03,0.19639000D+01,0.98890000D+00& +&/) +pars( 117801: 117900)=(/& +&0.29882550D+03,0.252D+03,0.134D+03,0.19639000D+01,0.99010000D+00& +&,0.26438680D+03,0.252D+03,0.135D+03,0.19639000D+01,0.99740000D+00& +&,0.43088900D+03,0.252D+03,0.137D+03,0.19639000D+01,0.97380000D+00& +&,0.82090550D+03,0.252D+03,0.138D+03,0.19639000D+01,0.98010000D+00& +&,0.63678340D+03,0.252D+03,0.139D+03,0.19639000D+01,0.19153000D+01& +&,0.48083080D+03,0.252D+03,0.140D+03,0.19639000D+01,0.19355000D+01& +&,0.48546850D+03,0.252D+03,0.141D+03,0.19639000D+01,0.19545000D+01& +&,0.45354170D+03,0.252D+03,0.142D+03,0.19639000D+01,0.19420000D+01& +&,0.50518300D+03,0.252D+03,0.143D+03,0.19639000D+01,0.16682000D+01& +&,0.39728740D+03,0.252D+03,0.144D+03,0.19639000D+01,0.18584000D+01& +&,0.37184930D+03,0.252D+03,0.145D+03,0.19639000D+01,0.19003000D+01& +&,0.34561400D+03,0.252D+03,0.146D+03,0.19639000D+01,0.18630000D+01& +&,0.33407750D+03,0.252D+03,0.147D+03,0.19639000D+01,0.96790000D+00& +&,0.33175670D+03,0.252D+03,0.148D+03,0.19639000D+01,0.19539000D+01& +&,0.51804080D+03,0.252D+03,0.149D+03,0.19639000D+01,0.96330000D+00& +&,0.47212430D+03,0.252D+03,0.150D+03,0.19639000D+01,0.95140000D+00& +&,0.44439750D+03,0.252D+03,0.151D+03,0.19639000D+01,0.97490000D+00& +&,0.42181780D+03,0.252D+03,0.152D+03,0.19639000D+01,0.98110000D+00& +&,0.38675500D+03,0.252D+03,0.153D+03,0.19639000D+01,0.99680000D+00& +&,0.51246920D+03,0.252D+03,0.155D+03,0.19639000D+01,0.99090000D+00& +&/) +pars( 117901: 118000)=(/& +&0.10614185D+04,0.252D+03,0.156D+03,0.19639000D+01,0.97970000D+00& +&,0.80501180D+03,0.252D+03,0.157D+03,0.19639000D+01,0.19373000D+01& +&,0.51860750D+03,0.252D+03,0.159D+03,0.19639000D+01,0.29425000D+01& +&,0.50791390D+03,0.252D+03,0.160D+03,0.19639000D+01,0.29455000D+01& +&,0.49198270D+03,0.252D+03,0.161D+03,0.19639000D+01,0.29413000D+01& +&,0.49389760D+03,0.252D+03,0.162D+03,0.19639000D+01,0.29300000D+01& +&,0.47446600D+03,0.252D+03,0.163D+03,0.19639000D+01,0.18286000D+01& +&,0.49685260D+03,0.252D+03,0.164D+03,0.19639000D+01,0.28732000D+01& +&,0.46706730D+03,0.252D+03,0.165D+03,0.19639000D+01,0.29086000D+01& +&,0.47437630D+03,0.252D+03,0.166D+03,0.19639000D+01,0.28965000D+01& +&,0.44371620D+03,0.252D+03,0.167D+03,0.19639000D+01,0.29242000D+01& +&,0.43121480D+03,0.252D+03,0.168D+03,0.19639000D+01,0.29282000D+01& +&,0.42833450D+03,0.252D+03,0.169D+03,0.19639000D+01,0.29246000D+01& +&,0.44958170D+03,0.252D+03,0.170D+03,0.19639000D+01,0.28482000D+01& +&,0.41422170D+03,0.252D+03,0.171D+03,0.19639000D+01,0.29219000D+01& +&,0.55455640D+03,0.252D+03,0.172D+03,0.19639000D+01,0.19254000D+01& +&,0.51681140D+03,0.252D+03,0.173D+03,0.19639000D+01,0.19459000D+01& +&,0.47354520D+03,0.252D+03,0.174D+03,0.19639000D+01,0.19292000D+01& +&,0.47737190D+03,0.252D+03,0.175D+03,0.19639000D+01,0.18104000D+01& +&,0.42195370D+03,0.252D+03,0.176D+03,0.19639000D+01,0.18858000D+01& +&/) +pars( 118001: 118100)=(/& +&0.39750830D+03,0.252D+03,0.177D+03,0.19639000D+01,0.18648000D+01& +&,0.37998620D+03,0.252D+03,0.178D+03,0.19639000D+01,0.19188000D+01& +&,0.36322860D+03,0.252D+03,0.179D+03,0.19639000D+01,0.98460000D+00& +&,0.35217630D+03,0.252D+03,0.180D+03,0.19639000D+01,0.19896000D+01& +&,0.55705210D+03,0.252D+03,0.181D+03,0.19639000D+01,0.92670000D+00& +&,0.51133530D+03,0.252D+03,0.182D+03,0.19639000D+01,0.93830000D+00& +&,0.49776870D+03,0.252D+03,0.183D+03,0.19639000D+01,0.98200000D+00& +&,0.48542330D+03,0.252D+03,0.184D+03,0.19639000D+01,0.98150000D+00& +&,0.45493030D+03,0.252D+03,0.185D+03,0.19639000D+01,0.99540000D+00& +&,0.57742140D+03,0.252D+03,0.187D+03,0.19639000D+01,0.97050000D+00& +&,0.10607432D+04,0.252D+03,0.188D+03,0.19639000D+01,0.96620000D+00& +&,0.61356050D+03,0.252D+03,0.189D+03,0.19639000D+01,0.29070000D+01& +&,0.70396650D+03,0.252D+03,0.190D+03,0.19639000D+01,0.28844000D+01& +&,0.63075620D+03,0.252D+03,0.191D+03,0.19639000D+01,0.28738000D+01& +&,0.56000710D+03,0.252D+03,0.192D+03,0.19639000D+01,0.28878000D+01& +&,0.53943990D+03,0.252D+03,0.193D+03,0.19639000D+01,0.29095000D+01& +&,0.64068280D+03,0.252D+03,0.194D+03,0.19639000D+01,0.19209000D+01& +&,0.15112750D+03,0.252D+03,0.204D+03,0.19639000D+01,0.19697000D+01& +&,0.14889980D+03,0.252D+03,0.205D+03,0.19639000D+01,0.19441000D+01& +&,0.11000870D+03,0.252D+03,0.206D+03,0.19639000D+01,0.19985000D+01& +&/) +pars( 118101: 118200)=(/& +&0.88495300D+02,0.252D+03,0.207D+03,0.19639000D+01,0.20143000D+01& +&,0.61025800D+02,0.252D+03,0.208D+03,0.19639000D+01,0.19887000D+01& +&,0.26613770D+03,0.252D+03,0.212D+03,0.19639000D+01,0.19496000D+01& +&,0.32131290D+03,0.252D+03,0.213D+03,0.19639000D+01,0.19311000D+01& +&,0.30994780D+03,0.252D+03,0.214D+03,0.19639000D+01,0.19435000D+01& +&,0.27080050D+03,0.252D+03,0.215D+03,0.19639000D+01,0.20102000D+01& +&,0.22881280D+03,0.252D+03,0.216D+03,0.19639000D+01,0.19903000D+01& +&,0.37302450D+03,0.252D+03,0.220D+03,0.19639000D+01,0.19349000D+01& +&,0.36007160D+03,0.252D+03,0.221D+03,0.19639000D+01,0.28999000D+01& +&,0.36462620D+03,0.252D+03,0.222D+03,0.19639000D+01,0.38675000D+01& +&,0.33363080D+03,0.252D+03,0.223D+03,0.19639000D+01,0.29110000D+01& +&,0.25301950D+03,0.252D+03,0.224D+03,0.19639000D+01,0.10619100D+02& +&,0.21739930D+03,0.252D+03,0.225D+03,0.19639000D+01,0.98849000D+01& +&,0.21329230D+03,0.252D+03,0.226D+03,0.19639000D+01,0.91376000D+01& +&,0.24838210D+03,0.252D+03,0.227D+03,0.19639000D+01,0.29263000D+01& +&,0.23186030D+03,0.252D+03,0.228D+03,0.19639000D+01,0.65458000D+01& +&,0.32567860D+03,0.252D+03,0.231D+03,0.19639000D+01,0.19315000D+01& +&,0.34453460D+03,0.252D+03,0.232D+03,0.19639000D+01,0.19447000D+01& +&,0.31759860D+03,0.252D+03,0.233D+03,0.19639000D+01,0.19793000D+01& +&,0.29651530D+03,0.252D+03,0.234D+03,0.19639000D+01,0.19812000D+01& +&/) +pars( 118201: 118300)=(/& +&0.44715550D+03,0.252D+03,0.238D+03,0.19639000D+01,0.19143000D+01& +&,0.43284780D+03,0.252D+03,0.239D+03,0.19639000D+01,0.28903000D+01& +&,0.43727120D+03,0.252D+03,0.240D+03,0.19639000D+01,0.39106000D+01& +&,0.42265520D+03,0.252D+03,0.241D+03,0.19639000D+01,0.29225000D+01& +&,0.37537250D+03,0.252D+03,0.242D+03,0.19639000D+01,0.11055600D+02& +&,0.33249710D+03,0.252D+03,0.243D+03,0.19639000D+01,0.95402000D+01& +&,0.31460820D+03,0.252D+03,0.244D+03,0.19639000D+01,0.88895000D+01& +&,0.31917350D+03,0.252D+03,0.245D+03,0.19639000D+01,0.29696000D+01& +&,0.33302450D+03,0.252D+03,0.246D+03,0.19639000D+01,0.57095000D+01& +&,0.42051550D+03,0.252D+03,0.249D+03,0.19639000D+01,0.19378000D+01& +&,0.45707930D+03,0.252D+03,0.250D+03,0.19639000D+01,0.19505000D+01& +&,0.43269410D+03,0.252D+03,0.251D+03,0.19639000D+01,0.19523000D+01& +&,0.41857890D+03,0.252D+03,0.252D+03,0.19639000D+01,0.19639000D+01& +&,0.44832100D+02,0.256D+03,0.100D+01,0.18467000D+01,0.91180000D+00& +&,0.29186400D+02,0.256D+03,0.200D+01,0.18467000D+01,0.00000000D+00& +&,0.75032270D+03,0.256D+03,0.300D+01,0.18467000D+01,0.00000000D+00& +&,0.41786520D+03,0.256D+03,0.400D+01,0.18467000D+01,0.00000000D+00& +&,0.27634300D+03,0.256D+03,0.500D+01,0.18467000D+01,0.00000000D+00& +&,0.18434620D+03,0.256D+03,0.600D+01,0.18467000D+01,0.00000000D+00& +&,0.12774190D+03,0.256D+03,0.700D+01,0.18467000D+01,0.00000000D+00& +&/) +pars( 118301: 118400)=(/& +&0.96095000D+02,0.256D+03,0.800D+01,0.18467000D+01,0.00000000D+00& +&,0.72385200D+02,0.256D+03,0.900D+01,0.18467000D+01,0.00000000D+00& +&,0.55409200D+02,0.256D+03,0.100D+02,0.18467000D+01,0.00000000D+00& +&,0.89516260D+03,0.256D+03,0.110D+02,0.18467000D+01,0.00000000D+00& +&,0.66976420D+03,0.256D+03,0.120D+02,0.18467000D+01,0.00000000D+00& +&,0.61142610D+03,0.256D+03,0.130D+02,0.18467000D+01,0.00000000D+00& +&,0.47565060D+03,0.256D+03,0.140D+02,0.18467000D+01,0.00000000D+00& +&,0.36714490D+03,0.256D+03,0.150D+02,0.18467000D+01,0.00000000D+00& +&,0.30279080D+03,0.256D+03,0.160D+02,0.18467000D+01,0.00000000D+00& +&,0.24586350D+03,0.256D+03,0.170D+02,0.18467000D+01,0.00000000D+00& +&,0.20010940D+03,0.256D+03,0.180D+02,0.18467000D+01,0.00000000D+00& +&,0.14768694D+04,0.256D+03,0.190D+02,0.18467000D+01,0.00000000D+00& +&,0.11905306D+04,0.256D+03,0.200D+02,0.18467000D+01,0.00000000D+00& +&,0.97858840D+03,0.256D+03,0.210D+02,0.18467000D+01,0.00000000D+00& +&,0.94093240D+03,0.256D+03,0.220D+02,0.18467000D+01,0.00000000D+00& +&,0.85937300D+03,0.256D+03,0.230D+02,0.18467000D+01,0.00000000D+00& +&,0.67681130D+03,0.256D+03,0.240D+02,0.18467000D+01,0.00000000D+00& +&,0.73708980D+03,0.256D+03,0.250D+02,0.18467000D+01,0.00000000D+00& +&,0.57808990D+03,0.256D+03,0.260D+02,0.18467000D+01,0.00000000D+00& +&,0.60928650D+03,0.256D+03,0.270D+02,0.18467000D+01,0.00000000D+00& +&/) +pars( 118401: 118500)=(/& +&0.62924930D+03,0.256D+03,0.280D+02,0.18467000D+01,0.00000000D+00& +&,0.48241490D+03,0.256D+03,0.290D+02,0.18467000D+01,0.00000000D+00& +&,0.49120730D+03,0.256D+03,0.300D+02,0.18467000D+01,0.00000000D+00& +&,0.58352030D+03,0.256D+03,0.310D+02,0.18467000D+01,0.00000000D+00& +&,0.50945200D+03,0.256D+03,0.320D+02,0.18467000D+01,0.00000000D+00& +&,0.43080210D+03,0.256D+03,0.330D+02,0.18467000D+01,0.00000000D+00& +&,0.38458730D+03,0.256D+03,0.340D+02,0.18467000D+01,0.00000000D+00& +&,0.33481150D+03,0.256D+03,0.350D+02,0.18467000D+01,0.00000000D+00& +&,0.28979810D+03,0.256D+03,0.360D+02,0.18467000D+01,0.00000000D+00& +&,0.16522832D+04,0.256D+03,0.370D+02,0.18467000D+01,0.00000000D+00& +&,0.14199417D+04,0.256D+03,0.380D+02,0.18467000D+01,0.00000000D+00& +&,0.12330006D+04,0.256D+03,0.390D+02,0.18467000D+01,0.00000000D+00& +&,0.11022638D+04,0.256D+03,0.400D+02,0.18467000D+01,0.00000000D+00& +&,0.10016660D+04,0.256D+03,0.410D+02,0.18467000D+01,0.00000000D+00& +&,0.76883820D+03,0.256D+03,0.420D+02,0.18467000D+01,0.00000000D+00& +&,0.85963920D+03,0.256D+03,0.430D+02,0.18467000D+01,0.00000000D+00& +&,0.65071280D+03,0.256D+03,0.440D+02,0.18467000D+01,0.00000000D+00& +&,0.71108920D+03,0.256D+03,0.450D+02,0.18467000D+01,0.00000000D+00& +&,0.65796470D+03,0.256D+03,0.460D+02,0.18467000D+01,0.00000000D+00& +&,0.54942990D+03,0.256D+03,0.470D+02,0.18467000D+01,0.00000000D+00& +&/) +pars( 118501: 118600)=(/& +&0.57810960D+03,0.256D+03,0.480D+02,0.18467000D+01,0.00000000D+00& +&,0.73051140D+03,0.256D+03,0.490D+02,0.18467000D+01,0.00000000D+00& +&,0.66979600D+03,0.256D+03,0.500D+02,0.18467000D+01,0.00000000D+00& +&,0.59220770D+03,0.256D+03,0.510D+02,0.18467000D+01,0.00000000D+00& +&,0.54693930D+03,0.256D+03,0.520D+02,0.18467000D+01,0.00000000D+00& +&,0.49213770D+03,0.256D+03,0.530D+02,0.18467000D+01,0.00000000D+00& +&,0.44046680D+03,0.256D+03,0.540D+02,0.18467000D+01,0.00000000D+00& +&,0.20130282D+04,0.256D+03,0.550D+02,0.18467000D+01,0.00000000D+00& +&,0.18160675D+04,0.256D+03,0.560D+02,0.18467000D+01,0.00000000D+00& +&,0.15814671D+04,0.256D+03,0.570D+02,0.18467000D+01,0.00000000D+00& +&,0.70080410D+03,0.256D+03,0.580D+02,0.18467000D+01,0.27991000D+01& +&,0.16040906D+04,0.256D+03,0.590D+02,0.18467000D+01,0.00000000D+00& +&,0.15379273D+04,0.256D+03,0.600D+02,0.18467000D+01,0.00000000D+00& +&,0.14986941D+04,0.256D+03,0.610D+02,0.18467000D+01,0.00000000D+00& 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+&,0.69708220D+03,0.256D+03,0.760D+02,0.18467000D+01,0.00000000D+00& +&,0.63615080D+03,0.256D+03,0.770D+02,0.18467000D+01,0.00000000D+00& +&,0.52655380D+03,0.256D+03,0.780D+02,0.18467000D+01,0.00000000D+00& +&,0.49121220D+03,0.256D+03,0.790D+02,0.18467000D+01,0.00000000D+00& +&,0.50441110D+03,0.256D+03,0.800D+02,0.18467000D+01,0.00000000D+00& +&,0.74864790D+03,0.256D+03,0.810D+02,0.18467000D+01,0.00000000D+00& +&,0.72700690D+03,0.256D+03,0.820D+02,0.18467000D+01,0.00000000D+00& +&,0.66322010D+03,0.256D+03,0.830D+02,0.18467000D+01,0.00000000D+00& +&,0.63000140D+03,0.256D+03,0.840D+02,0.18467000D+01,0.00000000D+00& +&,0.57868480D+03,0.256D+03,0.850D+02,0.18467000D+01,0.00000000D+00& +&,0.52816950D+03,0.256D+03,0.860D+02,0.18467000D+01,0.00000000D+00& +&,0.18871061D+04,0.256D+03,0.870D+02,0.18467000D+01,0.00000000D+00& +&/) +pars( 118701: 118800)=(/& +&0.17877406D+04,0.256D+03,0.880D+02,0.18467000D+01,0.00000000D+00& +&,0.15670784D+04,0.256D+03,0.890D+02,0.18467000D+01,0.00000000D+00& 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+&,0.36437600D+03,0.256D+03,0.127D+03,0.18467000D+01,0.17149000D+01& +&,0.35638920D+03,0.256D+03,0.128D+03,0.18467000D+01,0.17937000D+01& +&,0.35372270D+03,0.256D+03,0.129D+03,0.18467000D+01,0.95760000D+00& +&,0.32913430D+03,0.256D+03,0.130D+03,0.18467000D+01,0.19419000D+01& +&,0.54664020D+03,0.256D+03,0.131D+03,0.18467000D+01,0.96010000D+00& +&,0.47553820D+03,0.256D+03,0.132D+03,0.18467000D+01,0.94340000D+00& +&,0.42329180D+03,0.256D+03,0.133D+03,0.18467000D+01,0.98890000D+00& +&,0.38476970D+03,0.256D+03,0.134D+03,0.18467000D+01,0.99010000D+00& +&,0.33723270D+03,0.256D+03,0.135D+03,0.18467000D+01,0.99740000D+00& +&,0.57979800D+03,0.256D+03,0.137D+03,0.18467000D+01,0.97380000D+00& +&/) +pars( 118901: 119000)=(/& +&0.11609040D+04,0.256D+03,0.138D+03,0.18467000D+01,0.98010000D+00& +&,0.87228820D+03,0.256D+03,0.139D+03,0.18467000D+01,0.19153000D+01& +&,0.63807920D+03,0.256D+03,0.140D+03,0.18467000D+01,0.19355000D+01& +&,0.64445150D+03,0.256D+03,0.141D+03,0.18467000D+01,0.19545000D+01& +&,0.59966140D+03,0.256D+03,0.142D+03,0.18467000D+01,0.19420000D+01& +&,0.67812320D+03,0.256D+03,0.143D+03,0.18467000D+01,0.16682000D+01& +&,0.51957380D+03,0.256D+03,0.144D+03,0.18467000D+01,0.18584000D+01& +&,0.48580720D+03,0.256D+03,0.145D+03,0.18467000D+01,0.19003000D+01& +&,0.45060820D+03,0.256D+03,0.146D+03,0.18467000D+01,0.18630000D+01& +&,0.43621390D+03,0.256D+03,0.147D+03,0.18467000D+01,0.96790000D+00& +&,0.42955510D+03,0.256D+03,0.148D+03,0.18467000D+01,0.19539000D+01& +&,0.69425600D+03,0.256D+03,0.149D+03,0.18467000D+01,0.96330000D+00& +&,0.62268260D+03,0.256D+03,0.150D+03,0.18467000D+01,0.95140000D+00& +&,0.57980000D+03,0.256D+03,0.151D+03,0.18467000D+01,0.97490000D+00& +&,0.54638720D+03,0.256D+03,0.152D+03,0.18467000D+01,0.98110000D+00& +&,0.49679900D+03,0.256D+03,0.153D+03,0.18467000D+01,0.99680000D+00& +&,0.68134670D+03,0.256D+03,0.155D+03,0.18467000D+01,0.99090000D+00& +&,0.15113430D+04,0.256D+03,0.156D+03,0.18467000D+01,0.97970000D+00& +&,0.11059643D+04,0.256D+03,0.157D+03,0.18467000D+01,0.19373000D+01& +&,0.67935610D+03,0.256D+03,0.159D+03,0.18467000D+01,0.29425000D+01& +&/) +pars( 119001: 119100)=(/& +&0.66524220D+03,0.256D+03,0.160D+03,0.18467000D+01,0.29455000D+01& +&,0.64390080D+03,0.256D+03,0.161D+03,0.18467000D+01,0.29413000D+01& +&,0.64787420D+03,0.256D+03,0.162D+03,0.18467000D+01,0.29300000D+01& +&,0.62696840D+03,0.256D+03,0.163D+03,0.18467000D+01,0.18286000D+01& +&,0.65218100D+03,0.256D+03,0.164D+03,0.18467000D+01,0.28732000D+01& +&,0.61190030D+03,0.256D+03,0.165D+03,0.18467000D+01,0.29086000D+01& +&,0.62406450D+03,0.256D+03,0.166D+03,0.18467000D+01,0.28965000D+01& +&,0.58019150D+03,0.256D+03,0.167D+03,0.18467000D+01,0.29242000D+01& +&,0.56343460D+03,0.256D+03,0.168D+03,0.18467000D+01,0.29282000D+01& +&,0.55999100D+03,0.256D+03,0.169D+03,0.18467000D+01,0.29246000D+01& +&,0.58959320D+03,0.256D+03,0.170D+03,0.18467000D+01,0.28482000D+01& +&,0.54094020D+03,0.256D+03,0.171D+03,0.18467000D+01,0.29219000D+01& +&,0.74394190D+03,0.256D+03,0.172D+03,0.18467000D+01,0.19254000D+01& +&,0.68699120D+03,0.256D+03,0.173D+03,0.18467000D+01,0.19459000D+01& +&,0.62358700D+03,0.256D+03,0.174D+03,0.18467000D+01,0.19292000D+01& +&,0.63381630D+03,0.256D+03,0.175D+03,0.18467000D+01,0.18104000D+01& +&,0.54831610D+03,0.256D+03,0.176D+03,0.18467000D+01,0.18858000D+01& +&,0.51495440D+03,0.256D+03,0.177D+03,0.18467000D+01,0.18648000D+01& +&,0.49133470D+03,0.256D+03,0.178D+03,0.18467000D+01,0.19188000D+01& +&,0.46979990D+03,0.256D+03,0.179D+03,0.18467000D+01,0.98460000D+00& +&/) +pars( 119101: 119200)=(/& +&0.45204520D+03,0.256D+03,0.180D+03,0.18467000D+01,0.19896000D+01& +&,0.74445260D+03,0.256D+03,0.181D+03,0.18467000D+01,0.92670000D+00& +&,0.67269630D+03,0.256D+03,0.182D+03,0.18467000D+01,0.93830000D+00& +&,0.64947180D+03,0.256D+03,0.183D+03,0.18467000D+01,0.98200000D+00& +&,0.62976130D+03,0.256D+03,0.184D+03,0.18467000D+01,0.98150000D+00& +&,0.58566430D+03,0.256D+03,0.185D+03,0.18467000D+01,0.99540000D+00& 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+&0.42739490D+03,0.256D+03,0.213D+03,0.18467000D+01,0.19311000D+01& +&,0.40746200D+03,0.256D+03,0.214D+03,0.18467000D+01,0.19435000D+01& +&,0.35168440D+03,0.256D+03,0.215D+03,0.18467000D+01,0.20102000D+01& +&,0.29341430D+03,0.256D+03,0.216D+03,0.18467000D+01,0.19903000D+01& +&,0.49541720D+03,0.256D+03,0.220D+03,0.18467000D+01,0.19349000D+01& +&,0.47369840D+03,0.256D+03,0.221D+03,0.18467000D+01,0.28999000D+01& +&,0.47934490D+03,0.256D+03,0.222D+03,0.18467000D+01,0.38675000D+01& +&,0.43891900D+03,0.256D+03,0.223D+03,0.18467000D+01,0.29110000D+01& +&,0.32804360D+03,0.256D+03,0.224D+03,0.18467000D+01,0.10619100D+02& +&,0.27929530D+03,0.256D+03,0.225D+03,0.18467000D+01,0.98849000D+01& +&,0.27428730D+03,0.256D+03,0.226D+03,0.18467000D+01,0.91376000D+01& +&,0.32404980D+03,0.256D+03,0.227D+03,0.18467000D+01,0.29263000D+01& +&,0.30116290D+03,0.256D+03,0.228D+03,0.18467000D+01,0.65458000D+01& +&,0.42932210D+03,0.256D+03,0.231D+03,0.18467000D+01,0.19315000D+01& 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+&,0.19360200D+03,0.272D+03,0.170D+02,0.38840000D+01,0.00000000D+00& +&,0.15874630D+03,0.272D+03,0.180D+02,0.38840000D+01,0.00000000D+00& +&,0.10274537D+04,0.272D+03,0.190D+02,0.38840000D+01,0.00000000D+00& +&,0.85873510D+03,0.272D+03,0.200D+02,0.38840000D+01,0.00000000D+00& +&,0.71140130D+03,0.272D+03,0.210D+02,0.38840000D+01,0.00000000D+00& +&,0.68866520D+03,0.272D+03,0.220D+02,0.38840000D+01,0.00000000D+00& +&,0.63154370D+03,0.272D+03,0.230D+02,0.38840000D+01,0.00000000D+00& +&,0.49757540D+03,0.272D+03,0.240D+02,0.38840000D+01,0.00000000D+00& +&,0.54486260D+03,0.272D+03,0.250D+02,0.38840000D+01,0.00000000D+00& +&,0.42780560D+03,0.272D+03,0.260D+02,0.38840000D+01,0.00000000D+00& +&,0.45484270D+03,0.272D+03,0.270D+02,0.38840000D+01,0.00000000D+00& +&,0.46785600D+03,0.272D+03,0.280D+02,0.38840000D+01,0.00000000D+00& +&,0.35868500D+03,0.272D+03,0.290D+02,0.38840000D+01,0.00000000D+00& +&,0.36992010D+03,0.272D+03,0.300D+02,0.38840000D+01,0.00000000D+00& +&/) +pars( 120601: 120700)=(/& 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+&,0.11014151D+04,0.273D+03,0.630D+02,0.28988000D+01,0.00000000D+00& +&,0.86643530D+03,0.273D+03,0.640D+02,0.28988000D+01,0.00000000D+00& +&,0.97722080D+03,0.273D+03,0.650D+02,0.28988000D+01,0.00000000D+00& +&,0.94263090D+03,0.273D+03,0.660D+02,0.28988000D+01,0.00000000D+00& +&,0.99314900D+03,0.273D+03,0.670D+02,0.28988000D+01,0.00000000D+00& +&,0.97201510D+03,0.273D+03,0.680D+02,0.28988000D+01,0.00000000D+00& +&,0.95296410D+03,0.273D+03,0.690D+02,0.28988000D+01,0.00000000D+00& +&,0.94178690D+03,0.273D+03,0.700D+02,0.28988000D+01,0.00000000D+00& +&/) +pars( 121901: 122000)=(/& +&0.79383690D+03,0.273D+03,0.710D+02,0.28988000D+01,0.00000000D+00& +&,0.78053540D+03,0.273D+03,0.720D+02,0.28988000D+01,0.00000000D+00& +&,0.71253240D+03,0.273D+03,0.730D+02,0.28988000D+01,0.00000000D+00& +&,0.60220240D+03,0.273D+03,0.740D+02,0.28988000D+01,0.00000000D+00& +&,0.61258210D+03,0.273D+03,0.750D+02,0.28988000D+01,0.00000000D+00& +&,0.55538920D+03,0.273D+03,0.760D+02,0.28988000D+01,0.00000000D+00& +&,0.50882230D+03,0.273D+03,0.770D+02,0.28988000D+01,0.00000000D+00& +&,0.42301850D+03,0.273D+03,0.780D+02,0.28988000D+01,0.00000000D+00& +&,0.39532750D+03,0.273D+03,0.790D+02,0.28988000D+01,0.00000000D+00& +&,0.40661330D+03,0.273D+03,0.800D+02,0.28988000D+01,0.00000000D+00& +&,0.59190940D+03,0.273D+03,0.810D+02,0.28988000D+01,0.00000000D+00& +&,0.57859300D+03,0.273D+03,0.820D+02,0.28988000D+01,0.00000000D+00& +&,0.53193140D+03,0.273D+03,0.830D+02,0.28988000D+01,0.00000000D+00& +&,0.50757870D+03,0.273D+03,0.840D+02,0.28988000D+01,0.00000000D+00& +&,0.46877360D+03,0.273D+03,0.850D+02,0.28988000D+01,0.00000000D+00& +&,0.42997720D+03,0.273D+03,0.860D+02,0.28988000D+01,0.00000000D+00& +&,0.14348337D+04,0.273D+03,0.870D+02,0.28988000D+01,0.00000000D+00& +&,0.13751465D+04,0.273D+03,0.880D+02,0.28988000D+01,0.00000000D+00& +&,0.12148259D+04,0.273D+03,0.890D+02,0.28988000D+01,0.00000000D+00& +&,0.10917991D+04,0.273D+03,0.900D+02,0.28988000D+01,0.00000000D+00& +&/) +pars( 122001: 122100)=(/& 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+&,0.43497780D+03,0.273D+03,0.113D+03,0.28988000D+01,0.96480000D+00& +&,0.35008490D+03,0.273D+03,0.114D+03,0.28988000D+01,0.95070000D+00& +&,0.28716960D+03,0.273D+03,0.115D+03,0.28988000D+01,0.99470000D+00& +&,0.24316080D+03,0.273D+03,0.116D+03,0.28988000D+01,0.99480000D+00& +&,0.19905370D+03,0.273D+03,0.117D+03,0.28988000D+01,0.99720000D+00& +&,0.38351900D+03,0.273D+03,0.119D+03,0.28988000D+01,0.97670000D+00& +&/) +pars( 122101: 122200)=(/& +&0.73299270D+03,0.273D+03,0.120D+03,0.28988000D+01,0.98310000D+00& +&,0.38359320D+03,0.273D+03,0.121D+03,0.28988000D+01,0.18627000D+01& +&,0.37045440D+03,0.273D+03,0.122D+03,0.28988000D+01,0.18299000D+01& +&,0.36303280D+03,0.273D+03,0.123D+03,0.28988000D+01,0.19138000D+01& +&,0.35964520D+03,0.273D+03,0.124D+03,0.28988000D+01,0.18269000D+01& +&,0.33100010D+03,0.273D+03,0.125D+03,0.28988000D+01,0.16406000D+01& +&,0.30643150D+03,0.273D+03,0.126D+03,0.28988000D+01,0.16483000D+01& +&,0.29235680D+03,0.273D+03,0.127D+03,0.28988000D+01,0.17149000D+01& +&,0.28579970D+03,0.273D+03,0.128D+03,0.28988000D+01,0.17937000D+01& +&,0.28225140D+03,0.273D+03,0.129D+03,0.28988000D+01,0.95760000D+00& +&,0.26501660D+03,0.273D+03,0.130D+03,0.28988000D+01,0.19419000D+01& +&,0.43212490D+03,0.273D+03,0.131D+03,0.28988000D+01,0.96010000D+00& +&,0.37997370D+03,0.273D+03,0.132D+03,0.28988000D+01,0.94340000D+00& +&,0.34092760D+03,0.273D+03,0.133D+03,0.28988000D+01,0.98890000D+00& +&,0.31161210D+03,0.273D+03,0.134D+03,0.28988000D+01,0.99010000D+00& +&,0.27478910D+03,0.273D+03,0.135D+03,0.28988000D+01,0.99740000D+00& +&,0.45784580D+03,0.273D+03,0.137D+03,0.28988000D+01,0.97380000D+00& +&,0.89253360D+03,0.273D+03,0.138D+03,0.28988000D+01,0.98010000D+00& +&,0.68212820D+03,0.273D+03,0.139D+03,0.28988000D+01,0.19153000D+01& +&,0.50766120D+03,0.273D+03,0.140D+03,0.28988000D+01,0.19355000D+01& +&/) +pars( 122201: 122300)=(/& +&0.51256950D+03,0.273D+03,0.141D+03,0.28988000D+01,0.19545000D+01& +&,0.47819280D+03,0.273D+03,0.142D+03,0.28988000D+01,0.19420000D+01& +&,0.53626360D+03,0.273D+03,0.143D+03,0.28988000D+01,0.16682000D+01& +&,0.41699040D+03,0.273D+03,0.144D+03,0.28988000D+01,0.18584000D+01& +&,0.39019030D+03,0.273D+03,0.145D+03,0.28988000D+01,0.19003000D+01& +&,0.36240560D+03,0.273D+03,0.146D+03,0.28988000D+01,0.18630000D+01& +&,0.35051370D+03,0.273D+03,0.147D+03,0.28988000D+01,0.96790000D+00& +&,0.34680430D+03,0.273D+03,0.148D+03,0.28988000D+01,0.19539000D+01& +&,0.54909790D+03,0.273D+03,0.149D+03,0.28988000D+01,0.96330000D+00& +&,0.49700410D+03,0.273D+03,0.150D+03,0.28988000D+01,0.95140000D+00& +&,0.46575860D+03,0.273D+03,0.151D+03,0.28988000D+01,0.97490000D+00& +&,0.44087250D+03,0.273D+03,0.152D+03,0.28988000D+01,0.98110000D+00& +&,0.40297870D+03,0.273D+03,0.153D+03,0.28988000D+01,0.99680000D+00& +&,0.54168560D+03,0.273D+03,0.155D+03,0.28988000D+01,0.99090000D+00& +&,0.11586256D+04,0.273D+03,0.156D+03,0.28988000D+01,0.97970000D+00& +&,0.86372770D+03,0.273D+03,0.157D+03,0.28988000D+01,0.19373000D+01& +&,0.54454800D+03,0.273D+03,0.159D+03,0.28988000D+01,0.29425000D+01& +&,0.53328550D+03,0.273D+03,0.160D+03,0.28988000D+01,0.29455000D+01& +&,0.51641630D+03,0.273D+03,0.161D+03,0.28988000D+01,0.29413000D+01& +&,0.51893410D+03,0.273D+03,0.162D+03,0.28988000D+01,0.29300000D+01& +&/) +pars( 122301: 122400)=(/& +&0.50005910D+03,0.273D+03,0.163D+03,0.28988000D+01,0.18286000D+01& +&,0.52212860D+03,0.273D+03,0.164D+03,0.28988000D+01,0.28732000D+01& +&,0.49044870D+03,0.273D+03,0.165D+03,0.28988000D+01,0.29086000D+01& +&,0.49903390D+03,0.273D+03,0.166D+03,0.28988000D+01,0.28965000D+01& +&,0.46555820D+03,0.273D+03,0.167D+03,0.28988000D+01,0.29242000D+01& +&,0.45230800D+03,0.273D+03,0.168D+03,0.28988000D+01,0.29282000D+01& +&,0.44938570D+03,0.273D+03,0.169D+03,0.28988000D+01,0.29246000D+01& +&,0.47221050D+03,0.273D+03,0.170D+03,0.28988000D+01,0.28482000D+01& +&,0.43437410D+03,0.273D+03,0.171D+03,0.28988000D+01,0.29219000D+01& +&,0.58833640D+03,0.273D+03,0.172D+03,0.28988000D+01,0.19254000D+01& +&,0.54616030D+03,0.273D+03,0.173D+03,0.28988000D+01,0.19459000D+01& +&,0.49848100D+03,0.273D+03,0.174D+03,0.28988000D+01,0.19292000D+01& +&,0.50425710D+03,0.273D+03,0.175D+03,0.28988000D+01,0.18104000D+01& +&,0.44178790D+03,0.273D+03,0.176D+03,0.28988000D+01,0.18858000D+01& +&,0.41572770D+03,0.273D+03,0.177D+03,0.28988000D+01,0.18648000D+01& +&,0.39714540D+03,0.273D+03,0.178D+03,0.28988000D+01,0.19188000D+01& +&,0.37972750D+03,0.273D+03,0.179D+03,0.28988000D+01,0.98460000D+00& +&,0.36701200D+03,0.273D+03,0.180D+03,0.28988000D+01,0.19896000D+01& +&,0.59000540D+03,0.273D+03,0.181D+03,0.28988000D+01,0.92670000D+00& +&,0.53789130D+03,0.273D+03,0.182D+03,0.28988000D+01,0.93830000D+00& +&/) +pars( 122401: 122500)=(/& +&0.52181620D+03,0.273D+03,0.183D+03,0.28988000D+01,0.98200000D+00& +&,0.50773170D+03,0.273D+03,0.184D+03,0.28988000D+01,0.98150000D+00& +&,0.47444690D+03,0.273D+03,0.185D+03,0.28988000D+01,0.99540000D+00& +&,0.61006800D+03,0.273D+03,0.187D+03,0.28988000D+01,0.97050000D+00& 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+&,0.10777158D+04,0.276D+03,0.550D+02,0.91527000D+01,0.00000000D+00& +&,0.10124643D+04,0.276D+03,0.560D+02,0.91527000D+01,0.00000000D+00& +&,0.90281190D+03,0.276D+03,0.570D+02,0.91527000D+01,0.00000000D+00& +&,0.44410240D+03,0.276D+03,0.580D+02,0.91527000D+01,0.27991000D+01& +&,0.90205950D+03,0.276D+03,0.590D+02,0.91527000D+01,0.00000000D+00& +&,0.86810970D+03,0.276D+03,0.600D+02,0.91527000D+01,0.00000000D+00& +&,0.84683980D+03,0.276D+03,0.610D+02,0.91527000D+01,0.00000000D+00& +&,0.82720360D+03,0.276D+03,0.620D+02,0.91527000D+01,0.00000000D+00& +&,0.80980750D+03,0.276D+03,0.630D+02,0.91527000D+01,0.00000000D+00& +&,0.64909210D+03,0.276D+03,0.640D+02,0.91527000D+01,0.00000000D+00& +&/) +pars( 125201: 125300)=(/& +&0.71473580D+03,0.276D+03,0.650D+02,0.91527000D+01,0.00000000D+00& +&,0.69143160D+03,0.276D+03,0.660D+02,0.91527000D+01,0.00000000D+00& +&,0.73288920D+03,0.276D+03,0.670D+02,0.91527000D+01,0.00000000D+00& +&,0.71752640D+03,0.276D+03,0.680D+02,0.91527000D+01,0.00000000D+00& 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+&,0.27640530D+03,0.276D+03,0.223D+03,0.91527000D+01,0.29110000D+01& +&,0.21249880D+03,0.276D+03,0.224D+03,0.91527000D+01,0.10619100D+02& +&,0.18396380D+03,0.276D+03,0.225D+03,0.91527000D+01,0.98849000D+01& +&,0.18034190D+03,0.276D+03,0.226D+03,0.91527000D+01,0.91376000D+01& +&,0.20743670D+03,0.276D+03,0.227D+03,0.91527000D+01,0.29263000D+01& +&,0.19424620D+03,0.276D+03,0.228D+03,0.91527000D+01,0.65458000D+01& +&,0.26882090D+03,0.276D+03,0.231D+03,0.91527000D+01,0.19315000D+01& +&,0.28515730D+03,0.276D+03,0.232D+03,0.91527000D+01,0.19447000D+01& +&,0.26525130D+03,0.276D+03,0.233D+03,0.91527000D+01,0.19793000D+01& +&,0.24932490D+03,0.276D+03,0.234D+03,0.91527000D+01,0.19812000D+01& +&/) +pars( 125901: 126000)=(/& +&0.36858100D+03,0.276D+03,0.238D+03,0.91527000D+01,0.19143000D+01& +&,0.35932890D+03,0.276D+03,0.239D+03,0.91527000D+01,0.28903000D+01& +&,0.36388390D+03,0.276D+03,0.240D+03,0.91527000D+01,0.39106000D+01& +&,0.35200850D+03,0.276D+03,0.241D+03,0.91527000D+01,0.29225000D+01& +&,0.31525780D+03,0.276D+03,0.242D+03,0.91527000D+01,0.11055600D+02& +&,0.28115270D+03,0.276D+03,0.243D+03,0.91527000D+01,0.95402000D+01& +&,0.26675220D+03,0.276D+03,0.244D+03,0.91527000D+01,0.88895000D+01& +&,0.26904190D+03,0.276D+03,0.245D+03,0.91527000D+01,0.29696000D+01& +&,0.27993090D+03,0.276D+03,0.246D+03,0.91527000D+01,0.57095000D+01& +&,0.34865850D+03,0.276D+03,0.249D+03,0.91527000D+01,0.19378000D+01& +&,0.37851600D+03,0.276D+03,0.250D+03,0.91527000D+01,0.19505000D+01& +&,0.36077560D+03,0.276D+03,0.251D+03,0.91527000D+01,0.19523000D+01& +&,0.35056820D+03,0.276D+03,0.252D+03,0.91527000D+01,0.19639000D+01& +&,0.44786270D+03,0.276D+03,0.256D+03,0.91527000D+01,0.18467000D+01& +&,0.46673680D+03,0.276D+03,0.257D+03,0.91527000D+01,0.29175000D+01& +&,0.35044320D+03,0.276D+03,0.272D+03,0.91527000D+01,0.38840000D+01& +&,0.36470460D+03,0.276D+03,0.273D+03,0.91527000D+01,0.28988000D+01& +&,0.34272390D+03,0.276D+03,0.274D+03,0.91527000D+01,0.10915300D+02& +&,0.31423420D+03,0.276D+03,0.275D+03,0.91527000D+01,0.98054000D+01& +&,0.29783380D+03,0.276D+03,0.276D+03,0.91527000D+01,0.91527000D+01& +&/) +pars( 126001: 126100)=(/& +&0.30229400D+02,0.277D+03,0.100D+01,0.29424000D+01,0.91180000D+00& +&,0.20760800D+02,0.277D+03,0.200D+01,0.29424000D+01,0.00000000D+00& +&,0.42636380D+03,0.277D+03,0.300D+01,0.29424000D+01,0.00000000D+00& +&,0.25474750D+03,0.277D+03,0.400D+01,0.29424000D+01,0.00000000D+00& +&,0.17635010D+03,0.277D+03,0.500D+01,0.29424000D+01,0.00000000D+00& +&,0.12210880D+03,0.277D+03,0.600D+01,0.29424000D+01,0.00000000D+00& +&,0.87190700D+02,0.277D+03,0.700D+01,0.29424000D+01,0.00000000D+00& +&,0.67091300D+02,0.277D+03,0.800D+01,0.29424000D+01,0.00000000D+00& +&,0.51585000D+02,0.277D+03,0.900D+01,0.29424000D+01,0.00000000D+00& +&,0.40184600D+02,0.277D+03,0.100D+02,0.29424000D+01,0.00000000D+00& +&,0.51143160D+03,0.277D+03,0.110D+02,0.29424000D+01,0.00000000D+00& +&,0.40339630D+03,0.277D+03,0.120D+02,0.29424000D+01,0.00000000D+00& +&,0.37653390D+03,0.277D+03,0.130D+02,0.29424000D+01,0.00000000D+00& +&,0.30209560D+03,0.277D+03,0.140D+02,0.29424000D+01,0.00000000D+00& +&,0.23974340D+03,0.277D+03,0.150D+02,0.29424000D+01,0.00000000D+00& +&,0.20158550D+03,0.277D+03,0.160D+02,0.29424000D+01,0.00000000D+00& +&,0.16687220D+03,0.277D+03,0.170D+02,0.29424000D+01,0.00000000D+00& +&,0.13823710D+03,0.277D+03,0.180D+02,0.29424000D+01,0.00000000D+00& +&,0.83884470D+03,0.277D+03,0.190D+02,0.29424000D+01,0.00000000D+00& +&,0.70306100D+03,0.277D+03,0.200D+02,0.29424000D+01,0.00000000D+00& +&/) +pars( 126101: 126200)=(/& +&0.58340320D+03,0.277D+03,0.210D+02,0.29424000D+01,0.00000000D+00& +&,0.56663000D+03,0.277D+03,0.220D+02,0.29424000D+01,0.00000000D+00& +&,0.52055850D+03,0.277D+03,0.230D+02,0.29424000D+01,0.00000000D+00& +&,0.41171570D+03,0.277D+03,0.240D+02,0.29424000D+01,0.00000000D+00& +&,0.45035590D+03,0.277D+03,0.250D+02,0.29424000D+01,0.00000000D+00& +&,0.35513960D+03,0.277D+03,0.260D+02,0.29424000D+01,0.00000000D+00& +&,0.37753770D+03,0.277D+03,0.270D+02,0.29424000D+01,0.00000000D+00& +&,0.38750230D+03,0.277D+03,0.280D+02,0.29424000D+01,0.00000000D+00& +&,0.29855250D+03,0.277D+03,0.290D+02,0.29424000D+01,0.00000000D+00& +&,0.30844330D+03,0.277D+03,0.300D+02,0.29424000D+01,0.00000000D+00& +&,0.36354100D+03,0.277D+03,0.310D+02,0.29424000D+01,0.00000000D+00& +&,0.32481010D+03,0.277D+03,0.320D+02,0.29424000D+01,0.00000000D+00& +&,0.28090060D+03,0.277D+03,0.330D+02,0.29424000D+01,0.00000000D+00& +&,0.25453380D+03,0.277D+03,0.340D+02,0.29424000D+01,0.00000000D+00& +&,0.22513410D+03,0.277D+03,0.350D+02,0.29424000D+01,0.00000000D+00& +&,0.19784740D+03,0.277D+03,0.360D+02,0.29424000D+01,0.00000000D+00& +&,0.94312750D+03,0.277D+03,0.370D+02,0.29424000D+01,0.00000000D+00& +&,0.83825760D+03,0.277D+03,0.380D+02,0.29424000D+01,0.00000000D+00& +&,0.74070150D+03,0.277D+03,0.390D+02,0.29424000D+01,0.00000000D+00& +&,0.66984280D+03,0.277D+03,0.400D+02,0.29424000D+01,0.00000000D+00& +&/) +pars( 126201: 126300)=(/& +&0.61369150D+03,0.277D+03,0.410D+02,0.29424000D+01,0.00000000D+00& +&,0.47850440D+03,0.277D+03,0.420D+02,0.29424000D+01,0.00000000D+00& +&,0.53185130D+03,0.277D+03,0.430D+02,0.29424000D+01,0.00000000D+00& +&,0.40961050D+03,0.277D+03,0.440D+02,0.29424000D+01,0.00000000D+00& +&,0.44656770D+03,0.277D+03,0.450D+02,0.29424000D+01,0.00000000D+00& +&,0.41538870D+03,0.277D+03,0.460D+02,0.29424000D+01,0.00000000D+00& +&,0.34736190D+03,0.277D+03,0.470D+02,0.29424000D+01,0.00000000D+00& +&,0.36754320D+03,0.277D+03,0.480D+02,0.29424000D+01,0.00000000D+00& +&,0.45659440D+03,0.277D+03,0.490D+02,0.29424000D+01,0.00000000D+00& +&,0.42612630D+03,0.277D+03,0.500D+02,0.29424000D+01,0.00000000D+00& +&,0.38393930D+03,0.277D+03,0.510D+02,0.29424000D+01,0.00000000D+00& +&,0.35889370D+03,0.277D+03,0.520D+02,0.29424000D+01,0.00000000D+00& +&,0.32731610D+03,0.277D+03,0.530D+02,0.29424000D+01,0.00000000D+00& +&,0.29686250D+03,0.277D+03,0.540D+02,0.29424000D+01,0.00000000D+00& 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+&,0.61318280D+03,0.283D+03,0.300D+01,0.19655000D+01,0.00000000D+00& +&,0.35984820D+03,0.283D+03,0.400D+01,0.19655000D+01,0.00000000D+00& +&,0.24435680D+03,0.283D+03,0.500D+01,0.19655000D+01,0.00000000D+00& +&,0.16611890D+03,0.283D+03,0.600D+01,0.19655000D+01,0.00000000D+00& +&,0.11675030D+03,0.283D+03,0.700D+01,0.19655000D+01,0.00000000D+00& +&,0.88739700D+02,0.283D+03,0.800D+01,0.19655000D+01,0.00000000D+00& +&,0.67475000D+02,0.283D+03,0.900D+01,0.19655000D+01,0.00000000D+00& +&,0.52075900D+02,0.283D+03,0.100D+02,0.19655000D+01,0.00000000D+00& +&,0.73412320D+03,0.283D+03,0.110D+02,0.19655000D+01,0.00000000D+00& +&,0.57193110D+03,0.283D+03,0.120D+02,0.19655000D+01,0.00000000D+00& +&,0.52949770D+03,0.283D+03,0.130D+02,0.19655000D+01,0.00000000D+00& +&,0.41959890D+03,0.283D+03,0.140D+02,0.19655000D+01,0.00000000D+00& +&/) +pars( 130601: 130700)=(/& +&0.32872910D+03,0.283D+03,0.150D+02,0.19655000D+01,0.00000000D+00& +&,0.27365740D+03,0.283D+03,0.160D+02,0.19655000D+01,0.00000000D+00& 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+&,0.62085810D+03,0.283D+03,0.450D+02,0.19655000D+01,0.00000000D+00& +&,0.57630050D+03,0.283D+03,0.460D+02,0.19655000D+01,0.00000000D+00& +&,0.48048740D+03,0.283D+03,0.470D+02,0.19655000D+01,0.00000000D+00& +&,0.50846720D+03,0.283D+03,0.480D+02,0.19655000D+01,0.00000000D+00& +&,0.63617130D+03,0.283D+03,0.490D+02,0.19655000D+01,0.00000000D+00& +&,0.59026500D+03,0.283D+03,0.500D+02,0.19655000D+01,0.00000000D+00& +&,0.52774110D+03,0.283D+03,0.510D+02,0.19655000D+01,0.00000000D+00& +&,0.49058420D+03,0.283D+03,0.520D+02,0.19655000D+01,0.00000000D+00& +&,0.44449370D+03,0.283D+03,0.530D+02,0.19655000D+01,0.00000000D+00& +&,0.40041400D+03,0.283D+03,0.540D+02,0.19655000D+01,0.00000000D+00& +&/) +pars( 130801: 130900)=(/& +&0.16407171D+04,0.283D+03,0.550D+02,0.19655000D+01,0.00000000D+00& +&,0.15169526D+04,0.283D+03,0.560D+02,0.19655000D+01,0.00000000D+00& +&,0.13375362D+04,0.283D+03,0.570D+02,0.19655000D+01,0.00000000D+00& +&,0.62310240D+03,0.283D+03,0.580D+02,0.19655000D+01,0.27991000D+01& +&,0.13458984D+04,0.283D+03,0.590D+02,0.19655000D+01,0.00000000D+00& +&,0.12931656D+04,0.283D+03,0.600D+02,0.19655000D+01,0.00000000D+00& +&,0.12609414D+04,0.283D+03,0.610D+02,0.19655000D+01,0.00000000D+00& +&,0.12312801D+04,0.283D+03,0.620D+02,0.19655000D+01,0.00000000D+00& +&,0.12049833D+04,0.283D+03,0.630D+02,0.19655000D+01,0.00000000D+00& +&,0.95146290D+03,0.283D+03,0.640D+02,0.19655000D+01,0.00000000D+00& +&,0.10651460D+04,0.283D+03,0.650D+02,0.19655000D+01,0.00000000D+00& +&,0.10280001D+04,0.283D+03,0.660D+02,0.19655000D+01,0.00000000D+00& +&,0.10878112D+04,0.283D+03,0.670D+02,0.19655000D+01,0.00000000D+00& +&,0.10648244D+04,0.283D+03,0.680D+02,0.19655000D+01,0.00000000D+00& +&,0.10441447D+04,0.283D+03,0.690D+02,0.19655000D+01,0.00000000D+00& +&,0.10317560D+04,0.283D+03,0.700D+02,0.19655000D+01,0.00000000D+00& +&,0.87174390D+03,0.283D+03,0.710D+02,0.19655000D+01,0.00000000D+00& +&,0.86024520D+03,0.283D+03,0.720D+02,0.19655000D+01,0.00000000D+00& 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+&,0.65979250D+03,0.288D+03,0.142D+03,0.18075000D+01,0.19420000D+01& +&,0.74563430D+03,0.288D+03,0.143D+03,0.18075000D+01,0.16682000D+01& +&,0.57194600D+03,0.288D+03,0.144D+03,0.18075000D+01,0.18584000D+01& +&,0.53479690D+03,0.288D+03,0.145D+03,0.18075000D+01,0.19003000D+01& +&/) +pars( 133501: 133600)=(/& +&0.49608770D+03,0.288D+03,0.146D+03,0.18075000D+01,0.18630000D+01& +&,0.48018350D+03,0.288D+03,0.147D+03,0.18075000D+01,0.96790000D+00& +&,0.47304820D+03,0.288D+03,0.148D+03,0.18075000D+01,0.19539000D+01& +&,0.76329290D+03,0.288D+03,0.149D+03,0.18075000D+01,0.96330000D+00& +&,0.68512580D+03,0.288D+03,0.150D+03,0.18075000D+01,0.95140000D+00& +&,0.63830590D+03,0.288D+03,0.151D+03,0.18075000D+01,0.97490000D+00& +&,0.60176620D+03,0.288D+03,0.152D+03,0.18075000D+01,0.98110000D+00& +&,0.54740910D+03,0.288D+03,0.153D+03,0.18075000D+01,0.99680000D+00& +&,0.74957040D+03,0.288D+03,0.155D+03,0.18075000D+01,0.99090000D+00& +&,0.16581771D+04,0.288D+03,0.156D+03,0.18075000D+01,0.97970000D+00& +&,0.12150291D+04,0.288D+03,0.157D+03,0.18075000D+01,0.19373000D+01& +&,0.74777800D+03,0.288D+03,0.159D+03,0.18075000D+01,0.29425000D+01& +&,0.73224530D+03,0.288D+03,0.160D+03,0.18075000D+01,0.29455000D+01& +&,0.70878020D+03,0.288D+03,0.161D+03,0.18075000D+01,0.29413000D+01& +&,0.71308040D+03,0.288D+03,0.162D+03,0.18075000D+01,0.29300000D+01& +&,0.68979990D+03,0.288D+03,0.163D+03,0.18075000D+01,0.18286000D+01& +&,0.71779230D+03,0.288D+03,0.164D+03,0.18075000D+01,0.28732000D+01& +&,0.67351320D+03,0.288D+03,0.165D+03,0.18075000D+01,0.29086000D+01& +&,0.68677710D+03,0.288D+03,0.166D+03,0.18075000D+01,0.28965000D+01& +&,0.63867240D+03,0.288D+03,0.167D+03,0.18075000D+01,0.29242000D+01& +&/) +pars( 133601: 133700)=(/& +&0.62024820D+03,0.288D+03,0.168D+03,0.18075000D+01,0.29282000D+01& +&,0.61643990D+03,0.288D+03,0.169D+03,0.18075000D+01,0.29246000D+01& +&,0.64892260D+03,0.288D+03,0.170D+03,0.18075000D+01,0.28482000D+01& +&,0.59550270D+03,0.288D+03,0.171D+03,0.18075000D+01,0.29219000D+01& +&,0.81802970D+03,0.288D+03,0.172D+03,0.18075000D+01,0.19254000D+01& +&,0.75571890D+03,0.288D+03,0.173D+03,0.18075000D+01,0.19459000D+01& +&,0.68626340D+03,0.288D+03,0.174D+03,0.18075000D+01,0.19292000D+01& +&,0.69723760D+03,0.288D+03,0.175D+03,0.18075000D+01,0.18104000D+01& +&,0.60379550D+03,0.288D+03,0.176D+03,0.18075000D+01,0.18858000D+01& +&,0.56713440D+03,0.288D+03,0.177D+03,0.18075000D+01,0.18648000D+01& +&,0.54115970D+03,0.288D+03,0.178D+03,0.18075000D+01,0.19188000D+01& +&,0.51741800D+03,0.288D+03,0.179D+03,0.18075000D+01,0.98460000D+00& +&,0.49805080D+03,0.288D+03,0.180D+03,0.18075000D+01,0.19896000D+01& +&,0.81861890D+03,0.288D+03,0.181D+03,0.18075000D+01,0.92670000D+00& +&,0.74024200D+03,0.288D+03,0.182D+03,0.18075000D+01,0.93830000D+00& +&,0.71498450D+03,0.288D+03,0.183D+03,0.18075000D+01,0.98200000D+00& +&,0.69350480D+03,0.288D+03,0.184D+03,0.18075000D+01,0.98150000D+00& +&,0.64521980D+03,0.288D+03,0.185D+03,0.18075000D+01,0.99540000D+00& +&,0.84379470D+03,0.288D+03,0.187D+03,0.18075000D+01,0.97050000D+00& +&,0.16402094D+04,0.288D+03,0.188D+03,0.18075000D+01,0.96620000D+00& +&/) +pars( 133701: 133800)=(/& +&0.88501740D+03,0.288D+03,0.189D+03,0.18075000D+01,0.29070000D+01& +&,0.10289540D+04,0.288D+03,0.190D+03,0.18075000D+01,0.28844000D+01& +&,0.91819730D+03,0.288D+03,0.191D+03,0.18075000D+01,0.28738000D+01& +&,0.80643310D+03,0.288D+03,0.192D+03,0.18075000D+01,0.28878000D+01& +&,0.77504710D+03,0.288D+03,0.193D+03,0.18075000D+01,0.29095000D+01& +&,0.94627710D+03,0.288D+03,0.194D+03,0.18075000D+01,0.19209000D+01& +&,0.21752840D+03,0.288D+03,0.204D+03,0.18075000D+01,0.19697000D+01& +&,0.21346830D+03,0.288D+03,0.205D+03,0.18075000D+01,0.19441000D+01& +&,0.15465610D+03,0.288D+03,0.206D+03,0.18075000D+01,0.19985000D+01& +&,0.12319970D+03,0.288D+03,0.207D+03,0.18075000D+01,0.20143000D+01& +&,0.83591200D+02,0.288D+03,0.208D+03,0.18075000D+01,0.19887000D+01& +&,0.38834390D+03,0.288D+03,0.212D+03,0.18075000D+01,0.19496000D+01& +&,0.47010710D+03,0.288D+03,0.213D+03,0.18075000D+01,0.19311000D+01& +&,0.44845450D+03,0.288D+03,0.214D+03,0.18075000D+01,0.19435000D+01& +&,0.38732870D+03,0.288D+03,0.215D+03,0.18075000D+01,0.20102000D+01& +&,0.32337880D+03,0.288D+03,0.216D+03,0.18075000D+01,0.19903000D+01& +&,0.54493370D+03,0.288D+03,0.220D+03,0.18075000D+01,0.19349000D+01& +&,0.52129830D+03,0.288D+03,0.221D+03,0.18075000D+01,0.28999000D+01& +&,0.52752920D+03,0.288D+03,0.222D+03,0.18075000D+01,0.38675000D+01& +&,0.48302220D+03,0.288D+03,0.223D+03,0.18075000D+01,0.29110000D+01& +&/) +pars( 133801: 133900)=(/& +&0.36126840D+03,0.288D+03,0.224D+03,0.18075000D+01,0.10619100D+02& +&,0.30772170D+03,0.288D+03,0.225D+03,0.18075000D+01,0.98849000D+01& +&,0.30218010D+03,0.288D+03,0.226D+03,0.18075000D+01,0.91376000D+01& +&,0.35673210D+03,0.288D+03,0.227D+03,0.18075000D+01,0.29263000D+01& +&,0.33160290D+03,0.288D+03,0.228D+03,0.18075000D+01,0.65458000D+01& +&,0.47243170D+03,0.288D+03,0.231D+03,0.18075000D+01,0.19315000D+01& +&,0.49753330D+03,0.288D+03,0.232D+03,0.18075000D+01,0.19447000D+01& +&,0.45357900D+03,0.288D+03,0.233D+03,0.18075000D+01,0.19793000D+01& +&,0.42057420D+03,0.288D+03,0.234D+03,0.18075000D+01,0.19812000D+01& +&,0.65272580D+03,0.288D+03,0.238D+03,0.18075000D+01,0.19143000D+01& +&,0.62438560D+03,0.288D+03,0.239D+03,0.18075000D+01,0.28903000D+01& +&,0.62866890D+03,0.288D+03,0.240D+03,0.18075000D+01,0.39106000D+01& +&,0.60842970D+03,0.288D+03,0.241D+03,0.18075000D+01,0.29225000D+01& +&,0.53532960D+03,0.288D+03,0.242D+03,0.18075000D+01,0.11055600D+02& +&,0.47069610D+03,0.288D+03,0.243D+03,0.18075000D+01,0.95402000D+01& +&,0.44413890D+03,0.288D+03,0.244D+03,0.18075000D+01,0.88895000D+01& +&,0.45438240D+03,0.288D+03,0.245D+03,0.18075000D+01,0.29696000D+01& +&,0.47518820D+03,0.288D+03,0.246D+03,0.18075000D+01,0.57095000D+01& +&,0.60862900D+03,0.288D+03,0.249D+03,0.18075000D+01,0.19378000D+01& +&,0.66134830D+03,0.288D+03,0.250D+03,0.18075000D+01,0.19505000D+01& +&/) +pars( 133901: 134000)=(/& +&0.62001070D+03,0.288D+03,0.251D+03,0.18075000D+01,0.19523000D+01& +&,0.59661110D+03,0.288D+03,0.252D+03,0.18075000D+01,0.19639000D+01& +&,0.78841700D+03,0.288D+03,0.256D+03,0.18075000D+01,0.18467000D+01& +&,0.81437400D+03,0.288D+03,0.257D+03,0.18075000D+01,0.29175000D+01& +&,0.60044820D+03,0.288D+03,0.272D+03,0.18075000D+01,0.38840000D+01& +&,0.62883490D+03,0.288D+03,0.273D+03,0.18075000D+01,0.28988000D+01& +&,0.58136160D+03,0.288D+03,0.274D+03,0.18075000D+01,0.10915300D+02& +&,0.52620370D+03,0.288D+03,0.275D+03,0.18075000D+01,0.98054000D+01& +&,0.49362900D+03,0.288D+03,0.276D+03,0.18075000D+01,0.91527000D+01& +&,0.50521810D+03,0.288D+03,0.277D+03,0.18075000D+01,0.29424000D+01& +&,0.53138910D+03,0.288D+03,0.278D+03,0.18075000D+01,0.66669000D+01& +&,0.64808000D+03,0.288D+03,0.281D+03,0.18075000D+01,0.19302000D+01& +&,0.68468130D+03,0.288D+03,0.282D+03,0.18075000D+01,0.19356000D+01& +&,0.69650710D+03,0.288D+03,0.283D+03,0.18075000D+01,0.19655000D+01& +&,0.69009760D+03,0.288D+03,0.284D+03,0.18075000D+01,0.19639000D+01& +&,0.86755840D+03,0.288D+03,0.288D+03,0.18075000D+01,0.18075000D+01& +&,0.97472000D+01,0.305D+03,0.100D+01,0.29128000D+01,0.91180000D+00& +&,0.66434000D+01,0.305D+03,0.200D+01,0.29128000D+01,0.00000000D+00& +&,0.12998750D+03,0.305D+03,0.300D+01,0.29128000D+01,0.00000000D+00& +&,0.80427600D+02,0.305D+03,0.400D+01,0.29128000D+01,0.00000000D+00& +&/) +pars( 134001: 134100)=(/& +&0.56411600D+02,0.305D+03,0.500D+01,0.29128000D+01,0.00000000D+00& +&,0.39244900D+02,0.305D+03,0.600D+01,0.29128000D+01,0.00000000D+00& +&,0.28012900D+02,0.305D+03,0.700D+01,0.29128000D+01,0.00000000D+00& +&,0.21498900D+02,0.305D+03,0.800D+01,0.29128000D+01,0.00000000D+00& +&,0.16460700D+02,0.305D+03,0.900D+01,0.29128000D+01,0.00000000D+00& +&,0.12757700D+02,0.305D+03,0.100D+02,0.29128000D+01,0.00000000D+00& +&,0.15611380D+03,0.305D+03,0.110D+02,0.29128000D+01,0.00000000D+00& +&,0.12654250D+03,0.305D+03,0.120D+02,0.29128000D+01,0.00000000D+00& +&,0.11915450D+03,0.305D+03,0.130D+02,0.29128000D+01,0.00000000D+00& +&,0.96531300D+02,0.305D+03,0.140D+02,0.29128000D+01,0.00000000D+00& +&,0.77042900D+02,0.305D+03,0.150D+02,0.29128000D+01,0.00000000D+00& +&,0.64891800D+02,0.305D+03,0.160D+02,0.29128000D+01,0.00000000D+00& +&,0.53734300D+02,0.305D+03,0.170D+02,0.29128000D+01,0.00000000D+00& +&,0.44461300D+02,0.305D+03,0.180D+02,0.29128000D+01,0.00000000D+00& +&,0.25422370D+03,0.305D+03,0.190D+02,0.29128000D+01,0.00000000D+00& +&,0.21794570D+03,0.305D+03,0.200D+02,0.29128000D+01,0.00000000D+00& +&,0.18168340D+03,0.305D+03,0.210D+02,0.29128000D+01,0.00000000D+00& +&,0.17706600D+03,0.305D+03,0.220D+02,0.29128000D+01,0.00000000D+00& +&,0.16299900D+03,0.305D+03,0.230D+02,0.29128000D+01,0.00000000D+00& +&,0.12872330D+03,0.305D+03,0.240D+02,0.29128000D+01,0.00000000D+00& +&/) +pars( 134101: 134200)=(/& +&0.14140710D+03,0.305D+03,0.250D+02,0.29128000D+01,0.00000000D+00& +&,0.11135690D+03,0.305D+03,0.260D+02,0.29128000D+01,0.00000000D+00& +&,0.11910910D+03,0.305D+03,0.270D+02,0.29128000D+01,0.00000000D+00& +&,0.12201440D+03,0.305D+03,0.280D+02,0.29128000D+01,0.00000000D+00& +&,0.93766000D+02,0.305D+03,0.290D+02,0.29128000D+01,0.00000000D+00& +&,0.97684500D+02,0.305D+03,0.300D+02,0.29128000D+01,0.00000000D+00& +&,0.11517060D+03,0.305D+03,0.310D+02,0.29128000D+01,0.00000000D+00& +&,0.10369470D+03,0.305D+03,0.320D+02,0.29128000D+01,0.00000000D+00& +&,0.90137300D+02,0.305D+03,0.330D+02,0.29128000D+01,0.00000000D+00& +&,0.81838100D+02,0.305D+03,0.340D+02,0.29128000D+01,0.00000000D+00& +&,0.72461300D+02,0.305D+03,0.350D+02,0.29128000D+01,0.00000000D+00& +&,0.63676800D+02,0.305D+03,0.360D+02,0.29128000D+01,0.00000000D+00& +&,0.28624860D+03,0.305D+03,0.370D+02,0.29128000D+01,0.00000000D+00& +&,0.25952790D+03,0.305D+03,0.380D+02,0.29128000D+01,0.00000000D+00& +&,0.23111730D+03,0.305D+03,0.390D+02,0.29128000D+01,0.00000000D+00& +&,0.20990660D+03,0.305D+03,0.400D+02,0.29128000D+01,0.00000000D+00& +&,0.19277650D+03,0.305D+03,0.410D+02,0.29128000D+01,0.00000000D+00& +&,0.15074470D+03,0.305D+03,0.420D+02,0.29128000D+01,0.00000000D+00& +&,0.16737830D+03,0.305D+03,0.430D+02,0.29128000D+01,0.00000000D+00& +&,0.12927260D+03,0.305D+03,0.440D+02,0.29128000D+01,0.00000000D+00& +&/) +pars( 134201: 134300)=(/& +&0.14111090D+03,0.305D+03,0.450D+02,0.29128000D+01,0.00000000D+00& +&,0.13140190D+03,0.305D+03,0.460D+02,0.29128000D+01,0.00000000D+00& +&,0.10947410D+03,0.305D+03,0.470D+02,0.29128000D+01,0.00000000D+00& +&,0.11639220D+03,0.305D+03,0.480D+02,0.29128000D+01,0.00000000D+00& +&,0.14412590D+03,0.305D+03,0.490D+02,0.29128000D+01,0.00000000D+00& +&,0.13544390D+03,0.305D+03,0.500D+02,0.29128000D+01,0.00000000D+00& +&,0.12268730D+03,0.305D+03,0.510D+02,0.29128000D+01,0.00000000D+00& +&,0.11497520D+03,0.305D+03,0.520D+02,0.29128000D+01,0.00000000D+00& +&,0.10506600D+03,0.305D+03,0.530D+02,0.29128000D+01,0.00000000D+00& +&,0.95397300D+02,0.305D+03,0.540D+02,0.29128000D+01,0.00000000D+00& +&,0.34948600D+03,0.305D+03,0.550D+02,0.29128000D+01,0.00000000D+00& +&,0.32947840D+03,0.305D+03,0.560D+02,0.29128000D+01,0.00000000D+00& +&,0.29416920D+03,0.305D+03,0.570D+02,0.29128000D+01,0.00000000D+00& +&,0.14462380D+03,0.305D+03,0.580D+02,0.29128000D+01,0.27991000D+01& +&,0.29344860D+03,0.305D+03,0.590D+02,0.29128000D+01,0.00000000D+00& +&,0.28246410D+03,0.305D+03,0.600D+02,0.29128000D+01,0.00000000D+00& +&,0.27556100D+03,0.305D+03,0.610D+02,0.29128000D+01,0.00000000D+00& +&,0.26918990D+03,0.305D+03,0.620D+02,0.29128000D+01,0.00000000D+00& +&,0.26354840D+03,0.305D+03,0.630D+02,0.29128000D+01,0.00000000D+00& +&,0.21125650D+03,0.305D+03,0.640D+02,0.29128000D+01,0.00000000D+00& +&/) +pars( 134301: 134400)=(/& +&0.23210280D+03,0.305D+03,0.650D+02,0.29128000D+01,0.00000000D+00& +&,0.22459400D+03,0.305D+03,0.660D+02,0.29128000D+01,0.00000000D+00& +&,0.23859840D+03,0.305D+03,0.670D+02,0.29128000D+01,0.00000000D+00& +&,0.23361550D+03,0.305D+03,0.680D+02,0.29128000D+01,0.00000000D+00& +&,0.22917770D+03,0.305D+03,0.690D+02,0.29128000D+01,0.00000000D+00& +&,0.22630560D+03,0.305D+03,0.700D+02,0.29128000D+01,0.00000000D+00& +&,0.19318890D+03,0.305D+03,0.710D+02,0.29128000D+01,0.00000000D+00& +&,0.19317020D+03,0.305D+03,0.720D+02,0.29128000D+01,0.00000000D+00& +&,0.17812490D+03,0.305D+03,0.730D+02,0.29128000D+01,0.00000000D+00& +&,0.15179460D+03,0.305D+03,0.740D+02,0.29128000D+01,0.00000000D+00& +&,0.15495640D+03,0.305D+03,0.750D+02,0.29128000D+01,0.00000000D+00& +&,0.14166610D+03,0.305D+03,0.760D+02,0.29128000D+01,0.00000000D+00& +&,0.13065360D+03,0.305D+03,0.770D+02,0.29128000D+01,0.00000000D+00& +&,0.10940400D+03,0.305D+03,0.780D+02,0.29128000D+01,0.00000000D+00& +&,0.10252010D+03,0.305D+03,0.790D+02,0.29128000D+01,0.00000000D+00& +&,0.10573840D+03,0.305D+03,0.800D+02,0.29128000D+01,0.00000000D+00& +&,0.14882270D+03,0.305D+03,0.810D+02,0.29128000D+01,0.00000000D+00& +&,0.14721780D+03,0.305D+03,0.820D+02,0.29128000D+01,0.00000000D+00& +&,0.13720280D+03,0.305D+03,0.830D+02,0.29128000D+01,0.00000000D+00& +&,0.13195960D+03,0.305D+03,0.840D+02,0.29128000D+01,0.00000000D+00& +&/) +pars( 134401: 134500)=(/& +&0.12301010D+03,0.305D+03,0.850D+02,0.29128000D+01,0.00000000D+00& +&,0.11377160D+03,0.305D+03,0.860D+02,0.29128000D+01,0.00000000D+00& +&,0.33435640D+03,0.305D+03,0.870D+02,0.29128000D+01,0.00000000D+00& +&,0.32867970D+03,0.305D+03,0.880D+02,0.29128000D+01,0.00000000D+00& +&,0.29472000D+03,0.305D+03,0.890D+02,0.29128000D+01,0.00000000D+00& +&,0.26950210D+03,0.305D+03,0.900D+02,0.29128000D+01,0.00000000D+00& +&,0.26545030D+03,0.305D+03,0.910D+02,0.29128000D+01,0.00000000D+00& +&,0.25712540D+03,0.305D+03,0.920D+02,0.29128000D+01,0.00000000D+00& +&,0.26182830D+03,0.305D+03,0.930D+02,0.29128000D+01,0.00000000D+00& +&,0.25402630D+03,0.305D+03,0.940D+02,0.29128000D+01,0.00000000D+00& +&,0.15353100D+02,0.305D+03,0.101D+03,0.29128000D+01,0.00000000D+00& +&,0.47033800D+02,0.305D+03,0.103D+03,0.29128000D+01,0.98650000D+00& +&,0.60523400D+02,0.305D+03,0.104D+03,0.29128000D+01,0.98080000D+00& +&,0.47858000D+02,0.305D+03,0.105D+03,0.29128000D+01,0.97060000D+00& +&,0.36816600D+02,0.305D+03,0.106D+03,0.29128000D+01,0.98680000D+00& +&,0.26148100D+02,0.305D+03,0.107D+03,0.29128000D+01,0.99440000D+00& +&,0.19357100D+02,0.305D+03,0.108D+03,0.29128000D+01,0.99250000D+00& +&,0.13558100D+02,0.305D+03,0.109D+03,0.29128000D+01,0.99820000D+00& +&,0.68275500D+02,0.305D+03,0.111D+03,0.29128000D+01,0.96840000D+00& +&,0.10530540D+03,0.305D+03,0.112D+03,0.29128000D+01,0.96280000D+00& +&/) +pars( 134501: 134600)=(/& +&0.10855170D+03,0.305D+03,0.113D+03,0.29128000D+01,0.96480000D+00& +&,0.89594800D+02,0.305D+03,0.114D+03,0.29128000D+01,0.95070000D+00& +&,0.74849700D+02,0.305D+03,0.115D+03,0.29128000D+01,0.99470000D+00& +&,0.64157300D+02,0.305D+03,0.116D+03,0.29128000D+01,0.99480000D+00& +&,0.53163800D+02,0.305D+03,0.117D+03,0.29128000D+01,0.99720000D+00& +&,0.95849700D+02,0.305D+03,0.119D+03,0.29128000D+01,0.97670000D+00& +&,0.17514340D+03,0.305D+03,0.120D+03,0.29128000D+01,0.98310000D+00& +&,0.97755000D+02,0.305D+03,0.121D+03,0.29128000D+01,0.18627000D+01& +&,0.94475800D+02,0.305D+03,0.122D+03,0.29128000D+01,0.18299000D+01& +&,0.92545100D+02,0.305D+03,0.123D+03,0.29128000D+01,0.19138000D+01& +&,0.91452800D+02,0.305D+03,0.124D+03,0.29128000D+01,0.18269000D+01& +&,0.85131200D+02,0.305D+03,0.125D+03,0.29128000D+01,0.16406000D+01& +&,0.79083200D+02,0.305D+03,0.126D+03,0.29128000D+01,0.16483000D+01& +&,0.75452500D+02,0.305D+03,0.127D+03,0.29128000D+01,0.17149000D+01& +&,0.73686500D+02,0.305D+03,0.128D+03,0.29128000D+01,0.17937000D+01& +&,0.72121600D+02,0.305D+03,0.129D+03,0.29128000D+01,0.95760000D+00& +&,0.68807700D+02,0.305D+03,0.130D+03,0.29128000D+01,0.19419000D+01& +&,0.10875080D+03,0.305D+03,0.131D+03,0.29128000D+01,0.96010000D+00& +&,0.97495300D+02,0.305D+03,0.132D+03,0.29128000D+01,0.94340000D+00& +&,0.88710800D+02,0.305D+03,0.133D+03,0.29128000D+01,0.98890000D+00& +&/) +pars( 134601: 134700)=(/& +&0.81856400D+02,0.305D+03,0.134D+03,0.29128000D+01,0.99010000D+00& +&,0.72922100D+02,0.305D+03,0.135D+03,0.29128000D+01,0.99740000D+00& +&,0.11497210D+03,0.305D+03,0.137D+03,0.29128000D+01,0.97380000D+00& +&,0.21287590D+03,0.305D+03,0.138D+03,0.29128000D+01,0.98010000D+00& +&,0.16813540D+03,0.305D+03,0.139D+03,0.29128000D+01,0.19153000D+01& +&,0.12924090D+03,0.305D+03,0.140D+03,0.29128000D+01,0.19355000D+01& +&,0.13043790D+03,0.305D+03,0.141D+03,0.29128000D+01,0.19545000D+01& +&,0.12219410D+03,0.305D+03,0.142D+03,0.29128000D+01,0.19420000D+01& +&,0.13497050D+03,0.305D+03,0.143D+03,0.29128000D+01,0.16682000D+01& +&,0.10771280D+03,0.305D+03,0.144D+03,0.29128000D+01,0.18584000D+01& +&,0.10089580D+03,0.305D+03,0.145D+03,0.29128000D+01,0.19003000D+01& +&,0.93899700D+02,0.305D+03,0.146D+03,0.29128000D+01,0.18630000D+01& +&,0.90650800D+02,0.305D+03,0.147D+03,0.29128000D+01,0.96790000D+00& +&,0.90427700D+02,0.305D+03,0.148D+03,0.29128000D+01,0.19539000D+01& +&,0.13818550D+03,0.305D+03,0.149D+03,0.29128000D+01,0.96330000D+00& +&,0.12714090D+03,0.305D+03,0.150D+03,0.29128000D+01,0.95140000D+00& +&,0.12050990D+03,0.305D+03,0.151D+03,0.29128000D+01,0.97490000D+00& +&,0.11496400D+03,0.305D+03,0.152D+03,0.29128000D+01,0.98110000D+00& +&,0.10603500D+03,0.305D+03,0.153D+03,0.29128000D+01,0.99680000D+00& +&,0.13780050D+03,0.305D+03,0.155D+03,0.29128000D+01,0.99090000D+00& +&/) +pars( 134701: 134800)=(/& +&0.27459140D+03,0.305D+03,0.156D+03,0.29128000D+01,0.97970000D+00& +&,0.21235690D+03,0.305D+03,0.157D+03,0.29128000D+01,0.19373000D+01& +&,0.14039590D+03,0.305D+03,0.159D+03,0.29128000D+01,0.29425000D+01& +&,0.13751220D+03,0.305D+03,0.160D+03,0.29128000D+01,0.29455000D+01& +&,0.13326430D+03,0.305D+03,0.161D+03,0.29128000D+01,0.29413000D+01& +&,0.13360610D+03,0.305D+03,0.162D+03,0.29128000D+01,0.29300000D+01& +&,0.12777250D+03,0.305D+03,0.163D+03,0.29128000D+01,0.18286000D+01& +&,0.13432640D+03,0.305D+03,0.164D+03,0.29128000D+01,0.28732000D+01& 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+&,0.99205000D+02,0.305D+03,0.179D+03,0.29128000D+01,0.98460000D+00& +&,0.96600200D+02,0.305D+03,0.180D+03,0.29128000D+01,0.19896000D+01& +&,0.14899930D+03,0.305D+03,0.181D+03,0.29128000D+01,0.92670000D+00& +&,0.13799420D+03,0.305D+03,0.182D+03,0.29128000D+01,0.93830000D+00& +&,0.13500470D+03,0.305D+03,0.183D+03,0.29128000D+01,0.98200000D+00& +&,0.13215970D+03,0.305D+03,0.184D+03,0.29128000D+01,0.98150000D+00& +&,0.12451480D+03,0.305D+03,0.185D+03,0.29128000D+01,0.99540000D+00& +&,0.15534870D+03,0.305D+03,0.187D+03,0.29128000D+01,0.97050000D+00& +&,0.27595780D+03,0.305D+03,0.188D+03,0.29128000D+01,0.96620000D+00& +&,0.16604890D+03,0.305D+03,0.189D+03,0.29128000D+01,0.29070000D+01& +&,0.18911370D+03,0.305D+03,0.190D+03,0.29128000D+01,0.28844000D+01& +&,0.17001950D+03,0.305D+03,0.191D+03,0.29128000D+01,0.28738000D+01& +&,0.15177090D+03,0.305D+03,0.192D+03,0.29128000D+01,0.28878000D+01& +&,0.14638890D+03,0.305D+03,0.193D+03,0.29128000D+01,0.29095000D+01& 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+&,0.90057400D+02,0.305D+03,0.223D+03,0.29128000D+01,0.29110000D+01& +&,0.68995800D+02,0.305D+03,0.224D+03,0.29128000D+01,0.10619100D+02& +&,0.59631300D+02,0.305D+03,0.225D+03,0.29128000D+01,0.98849000D+01& +&,0.58451500D+02,0.305D+03,0.226D+03,0.29128000D+01,0.91376000D+01& +&,0.67393200D+02,0.305D+03,0.227D+03,0.29128000D+01,0.29263000D+01& +&,0.63074000D+02,0.305D+03,0.228D+03,0.29128000D+01,0.65458000D+01& +&,0.87768800D+02,0.305D+03,0.231D+03,0.29128000D+01,0.19315000D+01& +&,0.93130100D+02,0.305D+03,0.232D+03,0.29128000D+01,0.19447000D+01& +&,0.86548600D+02,0.305D+03,0.233D+03,0.29128000D+01,0.19793000D+01& +&,0.81240000D+02,0.305D+03,0.234D+03,0.29128000D+01,0.19812000D+01& +&/) +pars( 135001: 135100)=(/& +&0.12013000D+03,0.305D+03,0.238D+03,0.29128000D+01,0.19143000D+01& +&,0.11715700D+03,0.305D+03,0.239D+03,0.29128000D+01,0.28903000D+01& +&,0.11862430D+03,0.305D+03,0.240D+03,0.29128000D+01,0.39106000D+01& +&,0.11463280D+03,0.305D+03,0.241D+03,0.29128000D+01,0.29225000D+01& +&,0.10248830D+03,0.305D+03,0.242D+03,0.29128000D+01,0.11055600D+02& +&,0.91251800D+02,0.305D+03,0.243D+03,0.29128000D+01,0.95402000D+01& +&,0.86498600D+02,0.305D+03,0.244D+03,0.29128000D+01,0.88895000D+01& +&,0.87237600D+02,0.305D+03,0.245D+03,0.29128000D+01,0.29696000D+01& +&,0.90828400D+02,0.305D+03,0.246D+03,0.29128000D+01,0.57095000D+01& +&,0.11348260D+03,0.305D+03,0.249D+03,0.29128000D+01,0.19378000D+01& +&,0.12333400D+03,0.305D+03,0.250D+03,0.29128000D+01,0.19505000D+01& +&,0.11753380D+03,0.305D+03,0.251D+03,0.29128000D+01,0.19523000D+01& +&,0.11415530D+03,0.305D+03,0.252D+03,0.29128000D+01,0.19639000D+01& +&,0.14593300D+03,0.305D+03,0.256D+03,0.29128000D+01,0.18467000D+01& +&,0.15222500D+03,0.305D+03,0.257D+03,0.29128000D+01,0.29175000D+01& +&,0.11417940D+03,0.305D+03,0.272D+03,0.29128000D+01,0.38840000D+01& +&,0.11873150D+03,0.305D+03,0.273D+03,0.29128000D+01,0.28988000D+01& +&,0.11142620D+03,0.305D+03,0.274D+03,0.29128000D+01,0.10915300D+02& +&,0.10200810D+03,0.305D+03,0.275D+03,0.29128000D+01,0.98054000D+01& +&,0.96570600D+02,0.305D+03,0.276D+03,0.29128000D+01,0.91527000D+01& +&/) +pars( 135101: 135200)=(/& +&0.97623800D+02,0.305D+03,0.277D+03,0.29128000D+01,0.29424000D+01& +&,0.10254510D+03,0.305D+03,0.278D+03,0.29128000D+01,0.66669000D+01& +&,0.12215410D+03,0.305D+03,0.281D+03,0.29128000D+01,0.19302000D+01& +&,0.12915240D+03,0.305D+03,0.282D+03,0.29128000D+01,0.19356000D+01& +&,0.13219470D+03,0.305D+03,0.283D+03,0.29128000D+01,0.19655000D+01& +&,0.13178890D+03,0.305D+03,0.284D+03,0.29128000D+01,0.19639000D+01& +&,0.16086740D+03,0.305D+03,0.288D+03,0.29128000D+01,0.18075000D+01& +&,0.31443600D+02,0.305D+03,0.305D+03,0.29128000D+01,0.29128000D+01& +&,0.88210000D+01,0.306D+03,0.100D+01,0.29987000D+01,0.91180000D+00& +&,0.61196000D+01,0.306D+03,0.200D+01,0.29987000D+01,0.00000000D+00& +&,0.11594980D+03,0.306D+03,0.300D+01,0.29987000D+01,0.00000000D+00& +&,0.71681800D+02,0.306D+03,0.400D+01,0.29987000D+01,0.00000000D+00& +&,0.50530300D+02,0.306D+03,0.500D+01,0.29987000D+01,0.00000000D+00& +&,0.35412900D+02,0.306D+03,0.600D+01,0.29987000D+01,0.00000000D+00& +&,0.25479900D+02,0.306D+03,0.700D+01,0.29987000D+01,0.00000000D+00& +&,0.19694300D+02,0.306D+03,0.800D+01,0.29987000D+01,0.00000000D+00& +&,0.15188300D+02,0.306D+03,0.900D+01,0.29987000D+01,0.00000000D+00& +&,0.11851300D+02,0.306D+03,0.100D+02,0.29987000D+01,0.00000000D+00& +&,0.13937530D+03,0.306D+03,0.110D+02,0.29987000D+01,0.00000000D+00& +&,0.11282100D+03,0.306D+03,0.120D+02,0.29987000D+01,0.00000000D+00& +&/) +pars( 135201: 135300)=(/& +&0.10635080D+03,0.306D+03,0.130D+02,0.29987000D+01,0.00000000D+00& +&,0.86399900D+02,0.306D+03,0.140D+02,0.29987000D+01,0.00000000D+00& +&,0.69251500D+02,0.306D+03,0.150D+02,0.29987000D+01,0.00000000D+00& +&,0.58577600D+02,0.306D+03,0.160D+02,0.29987000D+01,0.00000000D+00& +&,0.48744800D+02,0.306D+03,0.170D+02,0.29987000D+01,0.00000000D+00& +&,0.40544100D+02,0.306D+03,0.180D+02,0.29987000D+01,0.00000000D+00& +&,0.22766000D+03,0.306D+03,0.190D+02,0.29987000D+01,0.00000000D+00& +&,0.19467190D+03,0.306D+03,0.200D+02,0.29987000D+01,0.00000000D+00& +&,0.16226090D+03,0.306D+03,0.210D+02,0.29987000D+01,0.00000000D+00& +&,0.15827050D+03,0.306D+03,0.220D+02,0.29987000D+01,0.00000000D+00& +&,0.14575800D+03,0.306D+03,0.230D+02,0.29987000D+01,0.00000000D+00& +&,0.11536970D+03,0.306D+03,0.240D+02,0.29987000D+01,0.00000000D+00& +&,0.12654160D+03,0.306D+03,0.250D+02,0.29987000D+01,0.00000000D+00& +&,0.99901700D+02,0.306D+03,0.260D+02,0.29987000D+01,0.00000000D+00& +&,0.10669170D+03,0.306D+03,0.270D+02,0.29987000D+01,0.00000000D+00& +&,0.10923050D+03,0.306D+03,0.280D+02,0.29987000D+01,0.00000000D+00& +&,0.84202800D+02,0.306D+03,0.290D+02,0.29987000D+01,0.00000000D+00& +&,0.87612400D+02,0.306D+03,0.300D+02,0.29987000D+01,0.00000000D+00& +&,0.10307380D+03,0.306D+03,0.310D+02,0.29987000D+01,0.00000000D+00& +&,0.92962100D+02,0.306D+03,0.320D+02,0.29987000D+01,0.00000000D+00& +&/) +pars( 135301: 135400)=(/& +&0.81056300D+02,0.306D+03,0.330D+02,0.29987000D+01,0.00000000D+00& +&,0.73806400D+02,0.306D+03,0.340D+02,0.29987000D+01,0.00000000D+00& +&,0.65586800D+02,0.306D+03,0.350D+02,0.29987000D+01,0.00000000D+00& +&,0.57866500D+02,0.306D+03,0.360D+02,0.29987000D+01,0.00000000D+00& +&,0.25651980D+03,0.306D+03,0.370D+02,0.29987000D+01,0.00000000D+00& +&,0.23200320D+03,0.306D+03,0.380D+02,0.29987000D+01,0.00000000D+00& +&,0.20665890D+03,0.306D+03,0.390D+02,0.29987000D+01,0.00000000D+00& +&,0.18782030D+03,0.306D+03,0.400D+02,0.29987000D+01,0.00000000D+00& +&,0.17263950D+03,0.306D+03,0.410D+02,0.29987000D+01,0.00000000D+00& +&,0.13537160D+03,0.306D+03,0.420D+02,0.29987000D+01,0.00000000D+00& +&,0.15013980D+03,0.306D+03,0.430D+02,0.29987000D+01,0.00000000D+00& +&,0.11632470D+03,0.306D+03,0.440D+02,0.29987000D+01,0.00000000D+00& +&,0.12677780D+03,0.306D+03,0.450D+02,0.29987000D+01,0.00000000D+00& +&,0.11814270D+03,0.306D+03,0.460D+02,0.29987000D+01,0.00000000D+00& +&,0.98703200D+02,0.306D+03,0.470D+02,0.29987000D+01,0.00000000D+00& +&,0.10476920D+03,0.306D+03,0.480D+02,0.29987000D+01,0.00000000D+00& +&,0.12938530D+03,0.306D+03,0.490D+02,0.29987000D+01,0.00000000D+00& +&,0.12165980D+03,0.306D+03,0.500D+02,0.29987000D+01,0.00000000D+00& +&,0.11040890D+03,0.306D+03,0.510D+02,0.29987000D+01,0.00000000D+00& +&,0.10365030D+03,0.306D+03,0.520D+02,0.29987000D+01,0.00000000D+00& +&/) +pars( 135401: 135500)=(/& +&0.94948900D+02,0.306D+03,0.530D+02,0.29987000D+01,0.00000000D+00& +&,0.86458100D+02,0.306D+03,0.540D+02,0.29987000D+01,0.00000000D+00& +&,0.31323470D+03,0.306D+03,0.550D+02,0.29987000D+01,0.00000000D+00& +&,0.29471680D+03,0.306D+03,0.560D+02,0.29987000D+01,0.00000000D+00& +&,0.26313810D+03,0.306D+03,0.570D+02,0.29987000D+01,0.00000000D+00& +&,0.13023410D+03,0.306D+03,0.580D+02,0.29987000D+01,0.27991000D+01& +&,0.26266440D+03,0.306D+03,0.590D+02,0.29987000D+01,0.00000000D+00& +&,0.25281970D+03,0.306D+03,0.600D+02,0.29987000D+01,0.00000000D+00& +&,0.24663480D+03,0.306D+03,0.610D+02,0.29987000D+01,0.00000000D+00& +&,0.24092330D+03,0.306D+03,0.620D+02,0.29987000D+01,0.00000000D+00& +&,0.23586410D+03,0.306D+03,0.630D+02,0.29987000D+01,0.00000000D+00& +&,0.18938240D+03,0.306D+03,0.640D+02,0.29987000D+01,0.00000000D+00& +&,0.20816040D+03,0.306D+03,0.650D+02,0.29987000D+01,0.00000000D+00& +&,0.20142940D+03,0.306D+03,0.660D+02,0.29987000D+01,0.00000000D+00& +&,0.21351460D+03,0.306D+03,0.670D+02,0.29987000D+01,0.00000000D+00& +&,0.20904160D+03,0.306D+03,0.680D+02,0.29987000D+01,0.00000000D+00& +&,0.20505940D+03,0.306D+03,0.690D+02,0.29987000D+01,0.00000000D+00& +&,0.20246690D+03,0.306D+03,0.700D+02,0.29987000D+01,0.00000000D+00& +&,0.17301760D+03,0.306D+03,0.710D+02,0.29987000D+01,0.00000000D+00& +&,0.17295930D+03,0.306D+03,0.720D+02,0.29987000D+01,0.00000000D+00& +&/) +pars( 135501: 135600)=(/& +&0.15967690D+03,0.306D+03,0.730D+02,0.29987000D+01,0.00000000D+00& +&,0.13642100D+03,0.306D+03,0.740D+02,0.29987000D+01,0.00000000D+00& 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+&,0.16624200D+03,0.307D+03,0.940D+02,0.29903000D+01,0.00000000D+00& +&,0.10398700D+02,0.307D+03,0.101D+03,0.29903000D+01,0.00000000D+00& +&,0.30602200D+02,0.307D+03,0.103D+03,0.29903000D+01,0.98650000D+00& +&,0.39647800D+02,0.307D+03,0.104D+03,0.29903000D+01,0.98080000D+00& +&,0.32164400D+02,0.307D+03,0.105D+03,0.29903000D+01,0.97060000D+00& +&,0.25331800D+02,0.307D+03,0.106D+03,0.29903000D+01,0.98680000D+00& +&/) +pars( 136801: 136900)=(/& +&0.18518000D+02,0.307D+03,0.107D+03,0.29903000D+01,0.99440000D+00& +&,0.14079300D+02,0.307D+03,0.108D+03,0.29903000D+01,0.99250000D+00& +&,0.10221400D+02,0.307D+03,0.109D+03,0.29903000D+01,0.99820000D+00& +&,0.44492400D+02,0.307D+03,0.111D+03,0.29903000D+01,0.96840000D+00& +&,0.68314100D+02,0.307D+03,0.112D+03,0.29903000D+01,0.96280000D+00& +&,0.71023100D+02,0.307D+03,0.113D+03,0.29903000D+01,0.96480000D+00& +&,0.59688700D+02,0.307D+03,0.114D+03,0.29903000D+01,0.95070000D+00& +&,0.50739800D+02,0.307D+03,0.115D+03,0.29903000D+01,0.99470000D+00& 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+&,0.79610660D+03,0.313D+03,0.560D+02,0.29146000D+01,0.00000000D+00& +&,0.70193980D+03,0.313D+03,0.570D+02,0.29146000D+01,0.00000000D+00& +&,0.32415330D+03,0.313D+03,0.580D+02,0.29146000D+01,0.27991000D+01& +&,0.70578730D+03,0.313D+03,0.590D+02,0.29146000D+01,0.00000000D+00& +&,0.67819310D+03,0.313D+03,0.600D+02,0.29146000D+01,0.00000000D+00& +&,0.66131780D+03,0.313D+03,0.610D+02,0.29146000D+01,0.00000000D+00& +&,0.64579390D+03,0.313D+03,0.620D+02,0.29146000D+01,0.00000000D+00& +&,0.63203590D+03,0.313D+03,0.630D+02,0.29146000D+01,0.00000000D+00& +&,0.49802070D+03,0.313D+03,0.640D+02,0.29146000D+01,0.00000000D+00& +&,0.55718410D+03,0.313D+03,0.650D+02,0.29146000D+01,0.00000000D+00& +&/) +pars( 137801: 137900)=(/& +&0.53772660D+03,0.313D+03,0.660D+02,0.29146000D+01,0.00000000D+00& +&,0.57065080D+03,0.313D+03,0.670D+02,0.29146000D+01,0.00000000D+00& +&,0.55863790D+03,0.313D+03,0.680D+02,0.29146000D+01,0.00000000D+00& +&,0.54782520D+03,0.313D+03,0.690D+02,0.29146000D+01,0.00000000D+00& 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+&,0.10244219D+04,0.314D+03,0.870D+02,0.29407000D+01,0.00000000D+00& +&,0.97976180D+03,0.314D+03,0.880D+02,0.29407000D+01,0.00000000D+00& +&,0.86241890D+03,0.314D+03,0.890D+02,0.29407000D+01,0.00000000D+00& +&,0.77060950D+03,0.314D+03,0.900D+02,0.29407000D+01,0.00000000D+00& +&/) +pars( 139101: 139200)=(/& +&0.76655200D+03,0.314D+03,0.910D+02,0.29407000D+01,0.00000000D+00& +&,0.74202530D+03,0.314D+03,0.920D+02,0.29407000D+01,0.00000000D+00& +&,0.76630100D+03,0.314D+03,0.930D+02,0.29407000D+01,0.00000000D+00& +&,0.74167020D+03,0.314D+03,0.940D+02,0.29407000D+01,0.00000000D+00& +&,0.40697200D+02,0.314D+03,0.101D+03,0.29407000D+01,0.00000000D+00& +&,0.13444900D+03,0.314D+03,0.103D+03,0.29407000D+01,0.98650000D+00& +&,0.17103980D+03,0.314D+03,0.104D+03,0.29407000D+01,0.98080000D+00& +&,0.12908980D+03,0.314D+03,0.105D+03,0.29407000D+01,0.97060000D+00& +&,0.96287200D+02,0.314D+03,0.106D+03,0.29407000D+01,0.98680000D+00& +&,0.66105200D+02,0.314D+03,0.107D+03,0.29407000D+01,0.99440000D+00& +&,0.47566400D+02,0.314D+03,0.108D+03,0.29407000D+01,0.99250000D+00& +&,0.32173000D+02,0.314D+03,0.109D+03,0.29407000D+01,0.99820000D+00& +&,0.19665260D+03,0.314D+03,0.111D+03,0.29407000D+01,0.96840000D+00& +&,0.30467970D+03,0.314D+03,0.112D+03,0.29407000D+01,0.96280000D+00& +&,0.30710150D+03,0.314D+03,0.113D+03,0.29407000D+01,0.96480000D+00& +&,0.24462880D+03,0.314D+03,0.114D+03,0.29407000D+01,0.95070000D+00& +&,0.19876160D+03,0.314D+03,0.115D+03,0.29407000D+01,0.99470000D+00& +&,0.16695970D+03,0.314D+03,0.116D+03,0.29407000D+01,0.99480000D+00& +&,0.13542340D+03,0.314D+03,0.117D+03,0.29407000D+01,0.99720000D+00& +&,0.26897780D+03,0.314D+03,0.119D+03,0.29407000D+01,0.97670000D+00& +&/) +pars( 139201: 139300)=(/& +&0.52175350D+03,0.314D+03,0.120D+03,0.29407000D+01,0.98310000D+00& +&,0.26771200D+03,0.314D+03,0.121D+03,0.29407000D+01,0.18627000D+01& +&,0.25825540D+03,0.314D+03,0.122D+03,0.29407000D+01,0.18299000D+01& +&,0.25306610D+03,0.314D+03,0.123D+03,0.29407000D+01,0.19138000D+01& +&,0.25088270D+03,0.314D+03,0.124D+03,0.29407000D+01,0.18269000D+01& +&,0.23001820D+03,0.314D+03,0.125D+03,0.29407000D+01,0.16406000D+01& +&,0.21251260D+03,0.314D+03,0.126D+03,0.29407000D+01,0.16483000D+01& +&,0.20263880D+03,0.314D+03,0.127D+03,0.29407000D+01,0.17149000D+01& +&,0.19815060D+03,0.314D+03,0.128D+03,0.29407000D+01,0.17937000D+01& +&,0.19629960D+03,0.314D+03,0.129D+03,0.29407000D+01,0.95760000D+00& +&,0.18325560D+03,0.314D+03,0.130D+03,0.29407000D+01,0.19419000D+01& +&,0.30359070D+03,0.314D+03,0.131D+03,0.29407000D+01,0.96010000D+00& +&,0.26489450D+03,0.314D+03,0.132D+03,0.29407000D+01,0.94340000D+00& +&,0.23602870D+03,0.314D+03,0.133D+03,0.29407000D+01,0.98890000D+00& +&,0.21449810D+03,0.314D+03,0.134D+03,0.29407000D+01,0.99010000D+00& +&,0.18783780D+03,0.314D+03,0.135D+03,0.29407000D+01,0.99740000D+00& +&,0.32026650D+03,0.314D+03,0.137D+03,0.29407000D+01,0.97380000D+00& +&,0.63491250D+03,0.314D+03,0.138D+03,0.29407000D+01,0.98010000D+00& +&,0.48074960D+03,0.314D+03,0.139D+03,0.29407000D+01,0.19153000D+01& +&,0.35400180D+03,0.314D+03,0.140D+03,0.29407000D+01,0.19355000D+01& +&/) +pars( 139301: 139400)=(/& +&0.35746120D+03,0.314D+03,0.141D+03,0.29407000D+01,0.19545000D+01& +&,0.33259800D+03,0.314D+03,0.142D+03,0.29407000D+01,0.19420000D+01& +&,0.37482840D+03,0.314D+03,0.143D+03,0.29407000D+01,0.16682000D+01& +&,0.28854060D+03,0.314D+03,0.144D+03,0.29407000D+01,0.18584000D+01& +&,0.26962410D+03,0.314D+03,0.145D+03,0.29407000D+01,0.19003000D+01& +&,0.24998080D+03,0.314D+03,0.146D+03,0.29407000D+01,0.18630000D+01& +&,0.24189890D+03,0.314D+03,0.147D+03,0.29407000D+01,0.96790000D+00& +&,0.23876910D+03,0.314D+03,0.148D+03,0.29407000D+01,0.19539000D+01& +&,0.38467520D+03,0.314D+03,0.149D+03,0.29407000D+01,0.96330000D+00& +&,0.34614310D+03,0.314D+03,0.150D+03,0.29407000D+01,0.95140000D+00& +&,0.32280720D+03,0.314D+03,0.151D+03,0.29407000D+01,0.97490000D+00& +&,0.30433880D+03,0.314D+03,0.152D+03,0.29407000D+01,0.98110000D+00& 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+&,0.31141380D+03,0.314D+03,0.169D+03,0.29407000D+01,0.29246000D+01& +&,0.32794410D+03,0.314D+03,0.170D+03,0.29407000D+01,0.28482000D+01& +&,0.30090150D+03,0.314D+03,0.171D+03,0.29407000D+01,0.29219000D+01& +&,0.41188700D+03,0.314D+03,0.172D+03,0.29407000D+01,0.19254000D+01& +&,0.38080640D+03,0.314D+03,0.173D+03,0.29407000D+01,0.19459000D+01& +&,0.34601610D+03,0.314D+03,0.174D+03,0.29407000D+01,0.19292000D+01& +&,0.35118480D+03,0.314D+03,0.175D+03,0.29407000D+01,0.18104000D+01& +&,0.30465320D+03,0.314D+03,0.176D+03,0.29407000D+01,0.18858000D+01& +&,0.28600240D+03,0.314D+03,0.177D+03,0.29407000D+01,0.18648000D+01& +&,0.27277910D+03,0.314D+03,0.178D+03,0.29407000D+01,0.19188000D+01& +&,0.26060470D+03,0.314D+03,0.179D+03,0.29407000D+01,0.98460000D+00& +&,0.25111540D+03,0.314D+03,0.180D+03,0.29407000D+01,0.19896000D+01& +&,0.41199350D+03,0.314D+03,0.181D+03,0.29407000D+01,0.92670000D+00& +&,0.37352430D+03,0.314D+03,0.182D+03,0.29407000D+01,0.93830000D+00& +&/) +pars( 139501: 139600)=(/& 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+&,0.63261590D+03,0.315D+03,0.156D+03,0.29859000D+01,0.97970000D+00& +&,0.48173950D+03,0.315D+03,0.157D+03,0.29859000D+01,0.19373000D+01& +&,0.31158240D+03,0.315D+03,0.159D+03,0.29859000D+01,0.29425000D+01& +&,0.30515280D+03,0.315D+03,0.160D+03,0.29859000D+01,0.29455000D+01& +&,0.29558710D+03,0.315D+03,0.161D+03,0.29859000D+01,0.29413000D+01& +&,0.29668160D+03,0.315D+03,0.162D+03,0.29859000D+01,0.29300000D+01& +&,0.28470850D+03,0.315D+03,0.163D+03,0.29859000D+01,0.18286000D+01& +&,0.29847730D+03,0.315D+03,0.164D+03,0.29859000D+01,0.28732000D+01& +&,0.28058560D+03,0.315D+03,0.165D+03,0.29859000D+01,0.29086000D+01& +&,0.28487000D+03,0.315D+03,0.166D+03,0.29859000D+01,0.28965000D+01& +&/) +pars( 140601: 140700)=(/& +&0.26661130D+03,0.315D+03,0.167D+03,0.29859000D+01,0.29242000D+01& +&,0.25911400D+03,0.315D+03,0.168D+03,0.29859000D+01,0.29282000D+01& +&,0.25737860D+03,0.315D+03,0.169D+03,0.29859000D+01,0.29246000D+01& +&,0.27013590D+03,0.315D+03,0.170D+03,0.29859000D+01,0.28482000D+01& +&,0.24893750D+03,0.315D+03,0.171D+03,0.29859000D+01,0.29219000D+01& +&,0.33258120D+03,0.315D+03,0.172D+03,0.29859000D+01,0.19254000D+01& +&,0.31015250D+03,0.315D+03,0.173D+03,0.29859000D+01,0.19459000D+01& +&,0.28435150D+03,0.315D+03,0.174D+03,0.29859000D+01,0.19292000D+01& +&,0.28639060D+03,0.315D+03,0.175D+03,0.29859000D+01,0.18104000D+01& +&,0.25354990D+03,0.315D+03,0.176D+03,0.29859000D+01,0.18858000D+01& +&,0.23881810D+03,0.315D+03,0.177D+03,0.29859000D+01,0.18648000D+01& +&,0.22823770D+03,0.315D+03,0.178D+03,0.29859000D+01,0.19188000D+01& +&,0.21805720D+03,0.315D+03,0.179D+03,0.29859000D+01,0.98460000D+00& +&,0.21157770D+03,0.315D+03,0.180D+03,0.29859000D+01,0.19896000D+01& +&,0.33379720D+03,0.315D+03,0.181D+03,0.29859000D+01,0.92670000D+00& +&,0.30690290D+03,0.315D+03,0.182D+03,0.29859000D+01,0.93830000D+00& +&,0.29903800D+03,0.315D+03,0.183D+03,0.29859000D+01,0.98200000D+00& +&,0.29178570D+03,0.315D+03,0.184D+03,0.29859000D+01,0.98150000D+00& 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+&,0.19576670D+03,0.315D+03,0.231D+03,0.29859000D+01,0.19315000D+01& +&,0.20723900D+03,0.315D+03,0.232D+03,0.29859000D+01,0.19447000D+01& +&,0.19122650D+03,0.315D+03,0.233D+03,0.29859000D+01,0.19793000D+01& +&,0.17859070D+03,0.315D+03,0.234D+03,0.29859000D+01,0.19812000D+01& +&,0.26845260D+03,0.315D+03,0.238D+03,0.29859000D+01,0.19143000D+01& +&,0.26022540D+03,0.315D+03,0.239D+03,0.29859000D+01,0.28903000D+01& +&,0.26296750D+03,0.315D+03,0.240D+03,0.29859000D+01,0.39106000D+01& +&,0.25404600D+03,0.315D+03,0.241D+03,0.29859000D+01,0.29225000D+01& +&,0.22570300D+03,0.315D+03,0.242D+03,0.29859000D+01,0.11055600D+02& +&,0.19994180D+03,0.315D+03,0.243D+03,0.29859000D+01,0.95402000D+01& +&,0.18915600D+03,0.315D+03,0.244D+03,0.29859000D+01,0.88895000D+01& +&,0.19169620D+03,0.315D+03,0.245D+03,0.29859000D+01,0.29696000D+01& +&,0.19999790D+03,0.315D+03,0.246D+03,0.29859000D+01,0.57095000D+01& +&,0.25244560D+03,0.315D+03,0.249D+03,0.29859000D+01,0.19378000D+01& +&/) +pars( 140901: 141000)=(/& 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+&,0.43660630D+03,0.381D+03,0.142D+03,0.29420000D+01,0.19420000D+01& +&,0.48596370D+03,0.381D+03,0.143D+03,0.29420000D+01,0.16682000D+01& +&,0.38300380D+03,0.381D+03,0.144D+03,0.29420000D+01,0.18584000D+01& +&,0.35872510D+03,0.381D+03,0.145D+03,0.29420000D+01,0.19003000D+01& +&,0.33367710D+03,0.381D+03,0.146D+03,0.29420000D+01,0.18630000D+01& +&,0.32258500D+03,0.381D+03,0.147D+03,0.29420000D+01,0.96790000D+00& +&,0.32032730D+03,0.381D+03,0.148D+03,0.29420000D+01,0.19539000D+01& +&,0.49788730D+03,0.381D+03,0.149D+03,0.29420000D+01,0.96330000D+00& +&,0.45413030D+03,0.381D+03,0.150D+03,0.29420000D+01,0.95140000D+00& +&,0.42784290D+03,0.381D+03,0.151D+03,0.29420000D+01,0.97490000D+00& +&,0.40648930D+03,0.381D+03,0.152D+03,0.29420000D+01,0.98110000D+00& +&,0.37325390D+03,0.381D+03,0.153D+03,0.29420000D+01,0.99680000D+00& +&,0.49296130D+03,0.381D+03,0.155D+03,0.29420000D+01,0.99090000D+00& +&,0.10173501D+04,0.381D+03,0.156D+03,0.29420000D+01,0.97970000D+00& +&/) +pars( 151401: 151500)=(/& +&0.77250690D+03,0.381D+03,0.157D+03,0.29420000D+01,0.19373000D+01& +&,0.49942220D+03,0.381D+03,0.159D+03,0.29420000D+01,0.29425000D+01& +&,0.48915000D+03,0.381D+03,0.160D+03,0.29420000D+01,0.29455000D+01& +&,0.47387610D+03,0.381D+03,0.161D+03,0.29420000D+01,0.29413000D+01& +&,0.47562120D+03,0.381D+03,0.162D+03,0.29420000D+01,0.29300000D+01& +&,0.45685930D+03,0.381D+03,0.163D+03,0.29420000D+01,0.18286000D+01& +&,0.47832350D+03,0.381D+03,0.164D+03,0.29420000D+01,0.28732000D+01& +&,0.44982470D+03,0.381D+03,0.165D+03,0.29420000D+01,0.29086000D+01& +&,0.45672830D+03,0.381D+03,0.166D+03,0.29420000D+01,0.28965000D+01& +&,0.42739350D+03,0.381D+03,0.167D+03,0.29420000D+01,0.29242000D+01& +&,0.41538260D+03,0.381D+03,0.168D+03,0.29420000D+01,0.29282000D+01& +&,0.41256270D+03,0.381D+03,0.169D+03,0.29420000D+01,0.29246000D+01& +&,0.43270380D+03,0.381D+03,0.170D+03,0.29420000D+01,0.28482000D+01& +&,0.39897500D+03,0.381D+03,0.171D+03,0.29420000D+01,0.29219000D+01& 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+&,0.47961190D+03,0.382D+03,0.260D+02,0.29081000D+01,0.00000000D+00& +&,0.50914700D+03,0.382D+03,0.270D+02,0.29081000D+01,0.00000000D+00& +&,0.52395450D+03,0.382D+03,0.280D+02,0.29081000D+01,0.00000000D+00& +&,0.40203690D+03,0.382D+03,0.290D+02,0.29081000D+01,0.00000000D+00& +&,0.41376860D+03,0.382D+03,0.300D+02,0.29081000D+01,0.00000000D+00& +&,0.48932470D+03,0.382D+03,0.310D+02,0.29081000D+01,0.00000000D+00& +&,0.43309510D+03,0.382D+03,0.320D+02,0.29081000D+01,0.00000000D+00& +&,0.37065200D+03,0.382D+03,0.330D+02,0.29081000D+01,0.00000000D+00& +&,0.33332050D+03,0.382D+03,0.340D+02,0.29081000D+01,0.00000000D+00& +&,0.29238780D+03,0.382D+03,0.350D+02,0.29081000D+01,0.00000000D+00& +&,0.25487000D+03,0.382D+03,0.360D+02,0.29081000D+01,0.00000000D+00& +&,0.13013911D+04,0.382D+03,0.370D+02,0.29081000D+01,0.00000000D+00& +&,0.11493369D+04,0.382D+03,0.380D+02,0.29081000D+01,0.00000000D+00& +&,0.10098313D+04,0.382D+03,0.390D+02,0.29081000D+01,0.00000000D+00& +&/) +pars( 152101: 152200)=(/& +&0.90933820D+03,0.382D+03,0.400D+02,0.29081000D+01,0.00000000D+00& +&,0.83029650D+03,0.382D+03,0.410D+02,0.29081000D+01,0.00000000D+00& +&,0.64261650D+03,0.382D+03,0.420D+02,0.29081000D+01,0.00000000D+00& +&,0.71635260D+03,0.382D+03,0.430D+02,0.29081000D+01,0.00000000D+00& +&,0.54725930D+03,0.382D+03,0.440D+02,0.29081000D+01,0.00000000D+00& +&,0.59800230D+03,0.382D+03,0.450D+02,0.29081000D+01,0.00000000D+00& +&,0.55503560D+03,0.382D+03,0.460D+02,0.29081000D+01,0.00000000D+00& +&,0.46292020D+03,0.382D+03,0.470D+02,0.29081000D+01,0.00000000D+00& +&,0.48966130D+03,0.382D+03,0.480D+02,0.29081000D+01,0.00000000D+00& +&,0.61279550D+03,0.382D+03,0.490D+02,0.29081000D+01,0.00000000D+00& +&,0.56824370D+03,0.382D+03,0.500D+02,0.29081000D+01,0.00000000D+00& +&,0.50783300D+03,0.382D+03,0.510D+02,0.29081000D+01,0.00000000D+00& +&,0.47198620D+03,0.382D+03,0.520D+02,0.29081000D+01,0.00000000D+00& +&,0.42758360D+03,0.382D+03,0.530D+02,0.29081000D+01,0.00000000D+00& +&,0.38515720D+03,0.382D+03,0.540D+02,0.29081000D+01,0.00000000D+00& +&,0.15855821D+04,0.382D+03,0.550D+02,0.29081000D+01,0.00000000D+00& +&,0.14639079D+04,0.382D+03,0.560D+02,0.29081000D+01,0.00000000D+00& +&,0.12899128D+04,0.382D+03,0.570D+02,0.29081000D+01,0.00000000D+00& +&,0.59969740D+03,0.382D+03,0.580D+02,0.29081000D+01,0.27991000D+01& +&,0.12986324D+04,0.382D+03,0.590D+02,0.29081000D+01,0.00000000D+00& +&/) +pars( 152201: 152300)=(/& +&0.12476103D+04,0.382D+03,0.600D+02,0.29081000D+01,0.00000000D+00& +&,0.12164825D+04,0.382D+03,0.610D+02,0.29081000D+01,0.00000000D+00& +&,0.11878330D+04,0.382D+03,0.620D+02,0.29081000D+01,0.00000000D+00& +&,0.11624311D+04,0.382D+03,0.630D+02,0.29081000D+01,0.00000000D+00& +&,0.91733060D+03,0.382D+03,0.640D+02,0.29081000D+01,0.00000000D+00& +&,0.10280579D+04,0.382D+03,0.650D+02,0.29081000D+01,0.00000000D+00& +&,0.99208130D+03,0.382D+03,0.660D+02,0.29081000D+01,0.00000000D+00& +&,0.10492180D+04,0.382D+03,0.670D+02,0.29081000D+01,0.00000000D+00& 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+&,0.61718100D+03,0.382D+03,0.820D+02,0.29081000D+01,0.00000000D+00& +&,0.56851380D+03,0.382D+03,0.830D+02,0.29081000D+01,0.00000000D+00& +&,0.54299390D+03,0.382D+03,0.840D+02,0.29081000D+01,0.00000000D+00& +&,0.50202460D+03,0.382D+03,0.850D+02,0.29081000D+01,0.00000000D+00& +&,0.46091780D+03,0.382D+03,0.860D+02,0.29081000D+01,0.00000000D+00& +&,0.15008218D+04,0.382D+03,0.870D+02,0.29081000D+01,0.00000000D+00& +&,0.14498449D+04,0.382D+03,0.880D+02,0.29081000D+01,0.00000000D+00& +&,0.12851719D+04,0.382D+03,0.890D+02,0.29081000D+01,0.00000000D+00& +&,0.11587220D+04,0.382D+03,0.900D+02,0.29081000D+01,0.00000000D+00& +&,0.11488988D+04,0.382D+03,0.910D+02,0.29081000D+01,0.00000000D+00& +&,0.11125743D+04,0.382D+03,0.920D+02,0.29081000D+01,0.00000000D+00& +&,0.11434030D+04,0.382D+03,0.930D+02,0.29081000D+01,0.00000000D+00& +&,0.11076634D+04,0.382D+03,0.940D+02,0.29081000D+01,0.00000000D+00& +&,0.62853000D+02,0.382D+03,0.101D+03,0.29081000D+01,0.00000000D+00& 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+&,0.14815226D+04,0.383D+03,0.870D+02,0.29500000D+01,0.00000000D+00& +&,0.14387553D+04,0.383D+03,0.880D+02,0.29500000D+01,0.00000000D+00& +&,0.12792885D+04,0.383D+03,0.890D+02,0.29500000D+01,0.00000000D+00& +&,0.11574185D+04,0.383D+03,0.900D+02,0.29500000D+01,0.00000000D+00& +&,0.11456007D+04,0.383D+03,0.910D+02,0.29500000D+01,0.00000000D+00& +&,0.11094582D+04,0.383D+03,0.920D+02,0.29500000D+01,0.00000000D+00& +&/) +pars( 153601: 153700)=(/& +&0.11376821D+04,0.383D+03,0.930D+02,0.29500000D+01,0.00000000D+00& +&,0.11025605D+04,0.383D+03,0.940D+02,0.29500000D+01,0.00000000D+00& +&,0.63497600D+02,0.383D+03,0.101D+03,0.29500000D+01,0.00000000D+00& +&,0.20170420D+03,0.383D+03,0.103D+03,0.29500000D+01,0.98650000D+00& +&,0.25799550D+03,0.383D+03,0.104D+03,0.29500000D+01,0.98080000D+00& +&,0.19963690D+03,0.383D+03,0.105D+03,0.29500000D+01,0.97060000D+00& +&,0.15154880D+03,0.383D+03,0.106D+03,0.29500000D+01,0.98680000D+00& +&,0.10626960D+03,0.383D+03,0.107D+03,0.29500000D+01,0.99440000D+00& 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+&,0.43655340D+03,0.383D+03,0.153D+03,0.29500000D+01,0.99680000D+00& +&,0.57950930D+03,0.383D+03,0.155D+03,0.29500000D+01,0.99090000D+00& +&,0.12052309D+04,0.383D+03,0.156D+03,0.29500000D+01,0.97970000D+00& +&,0.91205970D+03,0.383D+03,0.157D+03,0.29500000D+01,0.19373000D+01& +&,0.58609720D+03,0.383D+03,0.159D+03,0.29500000D+01,0.29425000D+01& +&,0.57401590D+03,0.383D+03,0.160D+03,0.29500000D+01,0.29455000D+01& +&,0.55599730D+03,0.383D+03,0.161D+03,0.29500000D+01,0.29413000D+01& +&,0.55823140D+03,0.383D+03,0.162D+03,0.29500000D+01,0.29300000D+01& +&,0.53660520D+03,0.383D+03,0.163D+03,0.29500000D+01,0.18286000D+01& +&,0.56156960D+03,0.383D+03,0.164D+03,0.29500000D+01,0.28732000D+01& +&/) +pars( 153901: 154000)=(/& +&0.52788270D+03,0.383D+03,0.165D+03,0.29500000D+01,0.29086000D+01& +&,0.53626980D+03,0.383D+03,0.166D+03,0.29500000D+01,0.28965000D+01& +&,0.50142950D+03,0.383D+03,0.167D+03,0.29500000D+01,0.29242000D+01& +&,0.48728280D+03,0.383D+03,0.168D+03,0.29500000D+01,0.29282000D+01& 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+&,0.68441600D+02,0.405D+03,0.350D+02,0.45856000D+01,0.00000000D+00& +&,0.60254400D+02,0.405D+03,0.360D+02,0.45856000D+01,0.00000000D+00& +&,0.26610180D+03,0.405D+03,0.370D+02,0.45856000D+01,0.00000000D+00& +&,0.24185040D+03,0.405D+03,0.380D+02,0.45856000D+01,0.00000000D+00& +&,0.21572630D+03,0.405D+03,0.390D+02,0.45856000D+01,0.00000000D+00& +&,0.19615430D+03,0.405D+03,0.400D+02,0.45856000D+01,0.00000000D+00& +&,0.18030420D+03,0.405D+03,0.410D+02,0.45856000D+01,0.00000000D+00& +&,0.14125220D+03,0.405D+03,0.420D+02,0.45856000D+01,0.00000000D+00& +&,0.15672560D+03,0.405D+03,0.430D+02,0.45856000D+01,0.00000000D+00& +&,0.12128760D+03,0.405D+03,0.440D+02,0.45856000D+01,0.00000000D+00& +&/) +pars( 154601: 154700)=(/& +&0.13232810D+03,0.405D+03,0.450D+02,0.45856000D+01,0.00000000D+00& +&,0.12329130D+03,0.405D+03,0.460D+02,0.45856000D+01,0.00000000D+00& +&,0.10277530D+03,0.405D+03,0.470D+02,0.45856000D+01,0.00000000D+00& +&,0.10928870D+03,0.405D+03,0.480D+02,0.45856000D+01,0.00000000D+00& 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+&,0.12200459D+04,0.450D+03,0.550D+02,0.39123000D+01,0.00000000D+00& +&,0.11376146D+04,0.450D+03,0.560D+02,0.39123000D+01,0.00000000D+00& +&,0.10078507D+04,0.450D+03,0.570D+02,0.39123000D+01,0.00000000D+00& +&,0.47859810D+03,0.450D+03,0.580D+02,0.39123000D+01,0.27991000D+01& +&,0.10109240D+04,0.450D+03,0.590D+02,0.39123000D+01,0.00000000D+00& +&,0.97204260D+03,0.450D+03,0.600D+02,0.39123000D+01,0.00000000D+00& +&,0.94802150D+03,0.450D+03,0.610D+02,0.39123000D+01,0.00000000D+00& +&,0.92588830D+03,0.450D+03,0.620D+02,0.39123000D+01,0.00000000D+00& +&/) +pars( 159701: 159800)=(/& +&0.90627400D+03,0.450D+03,0.630D+02,0.39123000D+01,0.00000000D+00& +&,0.71942080D+03,0.450D+03,0.640D+02,0.39123000D+01,0.00000000D+00& +&,0.79940550D+03,0.450D+03,0.650D+02,0.39123000D+01,0.00000000D+00& +&,0.77227150D+03,0.450D+03,0.660D+02,0.39123000D+01,0.00000000D+00& +&,0.81910080D+03,0.450D+03,0.670D+02,0.39123000D+01,0.00000000D+00& +&,0.80189050D+03,0.450D+03,0.680D+02,0.39123000D+01,0.00000000D+00& 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+&0.45390390D+03,0.450D+03,0.830D+02,0.39123000D+01,0.00000000D+00& +&,0.43458510D+03,0.450D+03,0.840D+02,0.39123000D+01,0.00000000D+00& +&,0.40290830D+03,0.450D+03,0.850D+02,0.39123000D+01,0.00000000D+00& +&,0.37079470D+03,0.450D+03,0.860D+02,0.39123000D+01,0.00000000D+00& +&,0.11599029D+04,0.450D+03,0.870D+02,0.39123000D+01,0.00000000D+00& +&,0.11298719D+04,0.450D+03,0.880D+02,0.39123000D+01,0.00000000D+00& +&,0.10064862D+04,0.450D+03,0.890D+02,0.39123000D+01,0.00000000D+00& +&,0.91246220D+03,0.450D+03,0.900D+02,0.39123000D+01,0.00000000D+00& +&,0.90219930D+03,0.450D+03,0.910D+02,0.39123000D+01,0.00000000D+00& +&,0.87376550D+03,0.450D+03,0.920D+02,0.39123000D+01,0.00000000D+00& +&,0.89481040D+03,0.450D+03,0.930D+02,0.39123000D+01,0.00000000D+00& +&,0.86739140D+03,0.450D+03,0.940D+02,0.39123000D+01,0.00000000D+00& +&,0.50394000D+02,0.450D+03,0.101D+03,0.39123000D+01,0.00000000D+00& +&,0.15913760D+03,0.450D+03,0.103D+03,0.39123000D+01,0.98650000D+00& 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+&,0.46329930D+03,0.450D+03,0.149D+03,0.39123000D+01,0.96330000D+00& +&,0.42259500D+03,0.450D+03,0.150D+03,0.39123000D+01,0.95140000D+00& +&,0.39800110D+03,0.450D+03,0.151D+03,0.39123000D+01,0.97490000D+00& +&,0.37792500D+03,0.450D+03,0.152D+03,0.39123000D+01,0.98110000D+00& +&/) +pars( 160101: 160200)=(/& +&0.34668560D+03,0.450D+03,0.153D+03,0.39123000D+01,0.99680000D+00& +&,0.45839400D+03,0.450D+03,0.155D+03,0.39123000D+01,0.99090000D+00& +&,0.94552740D+03,0.450D+03,0.156D+03,0.39123000D+01,0.97970000D+00& +&,0.71867700D+03,0.450D+03,0.157D+03,0.39123000D+01,0.19373000D+01& +&,0.46437650D+03,0.450D+03,0.159D+03,0.39123000D+01,0.29425000D+01& +&,0.45481020D+03,0.450D+03,0.160D+03,0.39123000D+01,0.29455000D+01& +&,0.44056910D+03,0.450D+03,0.161D+03,0.39123000D+01,0.29413000D+01& +&,0.44222540D+03,0.450D+03,0.162D+03,0.39123000D+01,0.29300000D+01& +&,0.42469280D+03,0.450D+03,0.163D+03,0.39123000D+01,0.18286000D+01& +&,0.44484260D+03,0.450D+03,0.164D+03,0.39123000D+01,0.28732000D+01& +&,0.41824050D+03,0.450D+03,0.165D+03,0.39123000D+01,0.29086000D+01& +&,0.42468210D+03,0.450D+03,0.166D+03,0.39123000D+01,0.28965000D+01& +&,0.39737350D+03,0.450D+03,0.167D+03,0.39123000D+01,0.29242000D+01& +&,0.38619540D+03,0.450D+03,0.168D+03,0.39123000D+01,0.29282000D+01& +&,0.38360070D+03,0.450D+03,0.169D+03,0.39123000D+01,0.29246000D+01& +&,0.40253610D+03,0.450D+03,0.170D+03,0.39123000D+01,0.28482000D+01& +&,0.37098070D+03,0.450D+03,0.171D+03,0.39123000D+01,0.29219000D+01& +&,0.49582350D+03,0.450D+03,0.172D+03,0.39123000D+01,0.19254000D+01& +&,0.46234390D+03,0.450D+03,0.173D+03,0.39123000D+01,0.19459000D+01& +&,0.42390050D+03,0.450D+03,0.174D+03,0.39123000D+01,0.19292000D+01& +&/) +pars( 160201: 160300)=(/& +&0.42713880D+03,0.450D+03,0.175D+03,0.39123000D+01,0.18104000D+01& +&,0.37805750D+03,0.450D+03,0.176D+03,0.39123000D+01,0.18858000D+01& +&,0.35625810D+03,0.450D+03,0.177D+03,0.39123000D+01,0.18648000D+01& +&,0.34062570D+03,0.450D+03,0.178D+03,0.39123000D+01,0.19188000D+01& +&,0.32564110D+03,0.450D+03,0.179D+03,0.39123000D+01,0.98460000D+00& +&,0.31586290D+03,0.450D+03,0.180D+03,0.39123000D+01,0.19896000D+01& +&,0.49832750D+03,0.450D+03,0.181D+03,0.39123000D+01,0.92670000D+00& +&,0.45783400D+03,0.450D+03,0.182D+03,0.39123000D+01,0.93830000D+00& +&,0.44587260D+03,0.450D+03,0.183D+03,0.39123000D+01,0.98200000D+00& +&,0.43494050D+03,0.450D+03,0.184D+03,0.39123000D+01,0.98150000D+00& +&,0.40780020D+03,0.450D+03,0.185D+03,0.39123000D+01,0.99540000D+00& +&,0.51650850D+03,0.450D+03,0.187D+03,0.39123000D+01,0.97050000D+00& +&,0.94554140D+03,0.450D+03,0.188D+03,0.39123000D+01,0.96620000D+00& +&,0.54936590D+03,0.450D+03,0.189D+03,0.39123000D+01,0.29070000D+01& +&,0.62982470D+03,0.450D+03,0.190D+03,0.39123000D+01,0.28844000D+01& +&,0.56451290D+03,0.450D+03,0.191D+03,0.39123000D+01,0.28738000D+01& +&,0.50156450D+03,0.450D+03,0.192D+03,0.39123000D+01,0.28878000D+01& +&,0.48322840D+03,0.450D+03,0.193D+03,0.39123000D+01,0.29095000D+01& +&,0.57296750D+03,0.450D+03,0.194D+03,0.39123000D+01,0.19209000D+01& +&,0.13526050D+03,0.450D+03,0.204D+03,0.39123000D+01,0.19697000D+01& +&/) +pars( 160301: 160400)=(/& +&0.13332140D+03,0.450D+03,0.205D+03,0.39123000D+01,0.19441000D+01& +&,0.98654000D+02,0.450D+03,0.206D+03,0.39123000D+01,0.19985000D+01& +&,0.79452200D+02,0.450D+03,0.207D+03,0.39123000D+01,0.20143000D+01& +&,0.54900500D+02,0.450D+03,0.208D+03,0.39123000D+01,0.19887000D+01& +&,0.23805490D+03,0.450D+03,0.212D+03,0.39123000D+01,0.19496000D+01& +&,0.28733370D+03,0.450D+03,0.213D+03,0.39123000D+01,0.19311000D+01& +&,0.27734590D+03,0.450D+03,0.214D+03,0.39123000D+01,0.19435000D+01& +&,0.24249400D+03,0.450D+03,0.215D+03,0.39123000D+01,0.20102000D+01& +&,0.20506870D+03,0.450D+03,0.216D+03,0.39123000D+01,0.19903000D+01& +&,0.33372060D+03,0.450D+03,0.220D+03,0.39123000D+01,0.19349000D+01& +&,0.32229080D+03,0.450D+03,0.221D+03,0.39123000D+01,0.28999000D+01& +&,0.32638510D+03,0.450D+03,0.222D+03,0.39123000D+01,0.38675000D+01& +&,0.29865910D+03,0.450D+03,0.223D+03,0.39123000D+01,0.29110000D+01& +&,0.22674830D+03,0.450D+03,0.224D+03,0.39123000D+01,0.10619100D+02& +&,0.19495560D+03,0.450D+03,0.225D+03,0.39123000D+01,0.98849000D+01& +&,0.19127030D+03,0.450D+03,0.226D+03,0.39123000D+01,0.91376000D+01& +&,0.22252350D+03,0.450D+03,0.227D+03,0.39123000D+01,0.29263000D+01& +&,0.20778550D+03,0.450D+03,0.228D+03,0.39123000D+01,0.65458000D+01& +&,0.29143960D+03,0.450D+03,0.231D+03,0.39123000D+01,0.19315000D+01& +&,0.30837570D+03,0.450D+03,0.232D+03,0.39123000D+01,0.19447000D+01& +&/) +pars( 160401: 160500)=(/& +&0.28445060D+03,0.450D+03,0.233D+03,0.39123000D+01,0.19793000D+01& +&,0.26569090D+03,0.450D+03,0.234D+03,0.39123000D+01,0.19812000D+01& +&,0.40006500D+03,0.450D+03,0.238D+03,0.39123000D+01,0.19143000D+01& +&,0.38751810D+03,0.450D+03,0.239D+03,0.39123000D+01,0.28903000D+01& +&,0.39155320D+03,0.450D+03,0.240D+03,0.39123000D+01,0.39106000D+01& +&,0.37846930D+03,0.450D+03,0.241D+03,0.39123000D+01,0.29225000D+01& +&,0.33635920D+03,0.450D+03,0.242D+03,0.39123000D+01,0.11055600D+02& +&,0.29811220D+03,0.450D+03,0.243D+03,0.39123000D+01,0.95402000D+01& +&,0.28214800D+03,0.450D+03,0.244D+03,0.39123000D+01,0.88895000D+01& +&,0.28612510D+03,0.450D+03,0.245D+03,0.39123000D+01,0.29696000D+01& +&,0.29849500D+03,0.450D+03,0.246D+03,0.39123000D+01,0.57095000D+01& +&,0.37650510D+03,0.450D+03,0.249D+03,0.39123000D+01,0.19378000D+01& +&,0.40920080D+03,0.450D+03,0.250D+03,0.39123000D+01,0.19505000D+01& +&,0.38757520D+03,0.450D+03,0.251D+03,0.39123000D+01,0.19523000D+01& +&,0.37504230D+03,0.450D+03,0.252D+03,0.39123000D+01,0.19639000D+01& +&,0.48468920D+03,0.450D+03,0.256D+03,0.39123000D+01,0.18467000D+01& +&,0.50402900D+03,0.450D+03,0.257D+03,0.39123000D+01,0.29175000D+01& +&,0.37581480D+03,0.450D+03,0.272D+03,0.39123000D+01,0.38840000D+01& +&,0.39163870D+03,0.450D+03,0.273D+03,0.39123000D+01,0.28988000D+01& +&,0.36554820D+03,0.450D+03,0.274D+03,0.39123000D+01,0.10915300D+02& +&/) +pars( 160501: 160600)=(/& +&0.33325000D+03,0.450D+03,0.275D+03,0.39123000D+01,0.98054000D+01& +&,0.31443610D+03,0.450D+03,0.276D+03,0.39123000D+01,0.91527000D+01& +&,0.31935010D+03,0.450D+03,0.277D+03,0.39123000D+01,0.29424000D+01& +&,0.33574880D+03,0.450D+03,0.278D+03,0.39123000D+01,0.66669000D+01& +&,0.40362310D+03,0.450D+03,0.281D+03,0.39123000D+01,0.19302000D+01& +&,0.42669190D+03,0.450D+03,0.282D+03,0.39123000D+01,0.19356000D+01& +&,0.43576920D+03,0.450D+03,0.283D+03,0.39123000D+01,0.19655000D+01& +&,0.43337030D+03,0.450D+03,0.284D+03,0.39123000D+01,0.19639000D+01& +&,0.53385140D+03,0.450D+03,0.288D+03,0.39123000D+01,0.18075000D+01& +&,0.10232470D+03,0.450D+03,0.305D+03,0.39123000D+01,0.29128000D+01& +&,0.92326000D+02,0.450D+03,0.306D+03,0.39123000D+01,0.29987000D+01& +&,0.70080000D+02,0.450D+03,0.307D+03,0.39123000D+01,0.29903000D+01& +&,0.22605040D+03,0.450D+03,0.313D+03,0.39123000D+01,0.29146000D+01& +&,0.26996790D+03,0.450D+03,0.314D+03,0.39123000D+01,0.29407000D+01& +&,0.22554180D+03,0.450D+03,0.315D+03,0.39123000D+01,0.29859000D+01& +&,0.19911820D+03,0.450D+03,0.327D+03,0.39123000D+01,0.77785000D+01& +&,0.21713920D+03,0.450D+03,0.328D+03,0.39123000D+01,0.62918000D+01& +&,0.24041780D+03,0.450D+03,0.331D+03,0.39123000D+01,0.29233000D+01& +&,0.27737170D+03,0.450D+03,0.332D+03,0.39123000D+01,0.29186000D+01& +&,0.27434930D+03,0.450D+03,0.333D+03,0.39123000D+01,0.29709000D+01& +&/) +pars( 160601: 160700)=(/& +&0.32315090D+03,0.450D+03,0.349D+03,0.39123000D+01,0.29353000D+01& +&,0.37016740D+03,0.450D+03,0.350D+03,0.39123000D+01,0.29259000D+01& +&,0.37439290D+03,0.450D+03,0.351D+03,0.39123000D+01,0.29315000D+01& +&,0.36163550D+03,0.450D+03,0.381D+03,0.39123000D+01,0.29420000D+01& +&,0.41924330D+03,0.450D+03,0.382D+03,0.39123000D+01,0.29081000D+01& +&,0.42353200D+03,0.450D+03,0.383D+03,0.39123000D+01,0.29500000D+01& +&,0.96417900D+02,0.450D+03,0.405D+03,0.39123000D+01,0.45856000D+01& +&,0.76081000D+02,0.450D+03,0.406D+03,0.39123000D+01,0.39844000D+01& +&,0.22392830D+03,0.450D+03,0.414D+03,0.39123000D+01,0.38677000D+01& +&,0.24599220D+03,0.450D+03,0.432D+03,0.39123000D+01,0.38972000D+01& +&,0.33610200D+03,0.450D+03,0.450D+03,0.39123000D+01,0.39123000D+01& +&,0.36783600D+02,0.482D+03,0.100D+01,0.39098000D+01,0.91180000D+00& +&,0.24792600D+02,0.482D+03,0.200D+01,0.39098000D+01,0.00000000D+00& +&,0.53122450D+03,0.482D+03,0.300D+01,0.39098000D+01,0.00000000D+00& +&,0.31732060D+03,0.482D+03,0.400D+01,0.39098000D+01,0.00000000D+00& +&,0.21779730D+03,0.482D+03,0.500D+01,0.39098000D+01,0.00000000D+00& +&,0.14929680D+03,0.482D+03,0.600D+01,0.39098000D+01,0.00000000D+00& +&,0.10560300D+03,0.482D+03,0.700D+01,0.39098000D+01,0.00000000D+00& +&,0.80644400D+02,0.482D+03,0.800D+01,0.39098000D+01,0.00000000D+00& +&,0.61573700D+02,0.482D+03,0.900D+01,0.39098000D+01,0.00000000D+00& +&/) +pars( 160701: 160800)=(/& +&0.47684400D+02,0.482D+03,0.100D+02,0.39098000D+01,0.00000000D+00& +&,0.63682150D+03,0.482D+03,0.110D+02,0.39098000D+01,0.00000000D+00& 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+&,0.18499140D+03,0.482D+03,0.103D+03,0.39098000D+01,0.98650000D+00& +&,0.23683180D+03,0.482D+03,0.104D+03,0.39098000D+01,0.98080000D+00& +&,0.18395600D+03,0.482D+03,0.105D+03,0.39098000D+01,0.97060000D+00& +&,0.14003800D+03,0.482D+03,0.106D+03,0.39098000D+01,0.98680000D+00& +&,0.98524700D+02,0.482D+03,0.107D+03,0.39098000D+01,0.99440000D+00& +&,0.72487200D+02,0.482D+03,0.108D+03,0.39098000D+01,0.99250000D+00& +&,0.50522200D+02,0.482D+03,0.109D+03,0.39098000D+01,0.99820000D+00& +&,0.26973770D+03,0.482D+03,0.111D+03,0.39098000D+01,0.96840000D+00& +&,0.41633670D+03,0.482D+03,0.112D+03,0.39098000D+01,0.96280000D+00& +&,0.42518440D+03,0.482D+03,0.113D+03,0.39098000D+01,0.96480000D+00& +&,0.34595860D+03,0.482D+03,0.114D+03,0.39098000D+01,0.95070000D+00& +&,0.28602000D+03,0.482D+03,0.115D+03,0.39098000D+01,0.99470000D+00& +&,0.24349690D+03,0.482D+03,0.116D+03,0.39098000D+01,0.99480000D+00& +&,0.20046870D+03,0.482D+03,0.117D+03,0.39098000D+01,0.99720000D+00& +&/) +pars( 161201: 161300)=(/& 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+&,0.51763800D+03,0.482D+03,0.164D+03,0.39098000D+01,0.28732000D+01& +&,0.48672230D+03,0.482D+03,0.165D+03,0.39098000D+01,0.29086000D+01& +&,0.49423650D+03,0.482D+03,0.166D+03,0.39098000D+01,0.28965000D+01& +&,0.46243040D+03,0.482D+03,0.167D+03,0.39098000D+01,0.29242000D+01& +&,0.44942300D+03,0.482D+03,0.168D+03,0.39098000D+01,0.29282000D+01& +&,0.44639320D+03,0.482D+03,0.169D+03,0.39098000D+01,0.29246000D+01& +&,0.46834080D+03,0.482D+03,0.170D+03,0.39098000D+01,0.28482000D+01& +&,0.43169210D+03,0.482D+03,0.171D+03,0.39098000D+01,0.29219000D+01& +&,0.57700800D+03,0.482D+03,0.172D+03,0.39098000D+01,0.19254000D+01& +&,0.53808640D+03,0.482D+03,0.173D+03,0.39098000D+01,0.19459000D+01& +&,0.49341180D+03,0.482D+03,0.174D+03,0.39098000D+01,0.19292000D+01& +&,0.49722060D+03,0.482D+03,0.175D+03,0.39098000D+01,0.18104000D+01& +&,0.44014790D+03,0.482D+03,0.176D+03,0.39098000D+01,0.18858000D+01& +&,0.41487760D+03,0.482D+03,0.177D+03,0.39098000D+01,0.18648000D+01& +&,0.39675610D+03,0.482D+03,0.178D+03,0.39098000D+01,0.19188000D+01& +&,0.37939980D+03,0.482D+03,0.179D+03,0.39098000D+01,0.98460000D+00& +&,0.36797200D+03,0.482D+03,0.180D+03,0.39098000D+01,0.19896000D+01& +&,0.58018030D+03,0.482D+03,0.181D+03,0.39098000D+01,0.92670000D+00& +&/) +pars( 161501: 161600)=(/& +&0.53289470D+03,0.482D+03,0.182D+03,0.39098000D+01,0.93830000D+00& +&,0.51891070D+03,0.482D+03,0.183D+03,0.39098000D+01,0.98200000D+00& +&,0.50620180D+03,0.482D+03,0.184D+03,0.39098000D+01,0.98150000D+00& +&,0.47470440D+03,0.482D+03,0.185D+03,0.39098000D+01,0.99540000D+00& +&,0.60111980D+03,0.482D+03,0.187D+03,0.39098000D+01,0.97050000D+00& +&,0.11015277D+04,0.482D+03,0.188D+03,0.39098000D+01,0.96620000D+00& +&,0.63923770D+03,0.482D+03,0.189D+03,0.39098000D+01,0.29070000D+01& +&,0.73305960D+03,0.482D+03,0.190D+03,0.39098000D+01,0.28844000D+01& +&,0.65721210D+03,0.482D+03,0.191D+03,0.39098000D+01,0.28738000D+01& +&,0.58388650D+03,0.482D+03,0.192D+03,0.39098000D+01,0.28878000D+01& +&,0.56256740D+03,0.482D+03,0.193D+03,0.39098000D+01,0.29095000D+01& +&,0.66728070D+03,0.482D+03,0.194D+03,0.39098000D+01,0.19209000D+01& +&,0.15719910D+03,0.482D+03,0.204D+03,0.39098000D+01,0.19697000D+01& +&,0.15506850D+03,0.482D+03,0.205D+03,0.39098000D+01,0.19441000D+01& +&,0.11488240D+03,0.482D+03,0.206D+03,0.39098000D+01,0.19985000D+01& +&,0.92650800D+02,0.482D+03,0.207D+03,0.39098000D+01,0.20143000D+01& +&,0.64174400D+02,0.482D+03,0.208D+03,0.39098000D+01,0.19887000D+01& +&,0.27667550D+03,0.482D+03,0.212D+03,0.39098000D+01,0.19496000D+01& +&,0.33398620D+03,0.482D+03,0.213D+03,0.39098000D+01,0.19311000D+01& +&,0.32238950D+03,0.482D+03,0.214D+03,0.39098000D+01,0.19435000D+01& +&/) +pars( 161601: 161700)=(/& +&0.28199150D+03,0.482D+03,0.215D+03,0.39098000D+01,0.20102000D+01& +&,0.23862230D+03,0.482D+03,0.216D+03,0.39098000D+01,0.19903000D+01& +&,0.38820850D+03,0.482D+03,0.220D+03,0.39098000D+01,0.19349000D+01& +&,0.37487440D+03,0.482D+03,0.221D+03,0.39098000D+01,0.28999000D+01& +&,0.37965070D+03,0.482D+03,0.222D+03,0.39098000D+01,0.38675000D+01& +&,0.34749740D+03,0.482D+03,0.223D+03,0.39098000D+01,0.29110000D+01& +&,0.26405320D+03,0.482D+03,0.224D+03,0.39098000D+01,0.10619100D+02& +&,0.22711690D+03,0.482D+03,0.225D+03,0.39098000D+01,0.98849000D+01& +&,0.22282550D+03,0.482D+03,0.226D+03,0.39098000D+01,0.91376000D+01& +&,0.25908200D+03,0.482D+03,0.227D+03,0.39098000D+01,0.29263000D+01& +&,0.24194730D+03,0.482D+03,0.228D+03,0.39098000D+01,0.65458000D+01& +&,0.33891650D+03,0.482D+03,0.231D+03,0.39098000D+01,0.19315000D+01& +&,0.35857470D+03,0.482D+03,0.232D+03,0.39098000D+01,0.19447000D+01& +&,0.33082030D+03,0.482D+03,0.233D+03,0.39098000D+01,0.19793000D+01& +&,0.30911340D+03,0.482D+03,0.234D+03,0.39098000D+01,0.19812000D+01& +&,0.46550130D+03,0.482D+03,0.238D+03,0.39098000D+01,0.19143000D+01& +&,0.45081160D+03,0.482D+03,0.239D+03,0.39098000D+01,0.28903000D+01& +&,0.45551320D+03,0.482D+03,0.240D+03,0.39098000D+01,0.39106000D+01& +&,0.44042440D+03,0.482D+03,0.241D+03,0.39098000D+01,0.29225000D+01& +&,0.39158340D+03,0.482D+03,0.242D+03,0.39098000D+01,0.11055600D+02& +&/) +pars( 161701: 161800)=(/& +&0.34719340D+03,0.482D+03,0.243D+03,0.39098000D+01,0.95402000D+01& +&,0.32867310D+03,0.482D+03,0.244D+03,0.39098000D+01,0.88895000D+01& +&,0.33331550D+03,0.482D+03,0.245D+03,0.39098000D+01,0.29696000D+01& +&,0.34765890D+03,0.482D+03,0.246D+03,0.39098000D+01,0.57095000D+01& +&,0.43817200D+03,0.482D+03,0.249D+03,0.39098000D+01,0.19378000D+01& +&,0.47608450D+03,0.482D+03,0.250D+03,0.39098000D+01,0.19505000D+01& +&,0.45091710D+03,0.482D+03,0.251D+03,0.39098000D+01,0.19523000D+01& +&,0.43638380D+03,0.482D+03,0.252D+03,0.39098000D+01,0.19639000D+01& +&,0.56401480D+03,0.482D+03,0.256D+03,0.39098000D+01,0.18467000D+01& +&,0.58633110D+03,0.482D+03,0.257D+03,0.39098000D+01,0.29175000D+01& +&,0.43725330D+03,0.482D+03,0.272D+03,0.39098000D+01,0.38840000D+01& +&,0.45578380D+03,0.482D+03,0.273D+03,0.39098000D+01,0.28988000D+01& +&,0.42555250D+03,0.482D+03,0.274D+03,0.39098000D+01,0.10915300D+02& +&,0.38809680D+03,0.482D+03,0.275D+03,0.39098000D+01,0.98054000D+01& +&,0.36629140D+03,0.482D+03,0.276D+03,0.39098000D+01,0.91527000D+01& +&,0.37206660D+03,0.482D+03,0.277D+03,0.39098000D+01,0.29424000D+01& +&,0.39108870D+03,0.482D+03,0.278D+03,0.39098000D+01,0.66669000D+01& +&,0.46992250D+03,0.482D+03,0.281D+03,0.39098000D+01,0.19302000D+01& +&,0.49666200D+03,0.482D+03,0.282D+03,0.39098000D+01,0.19356000D+01& +&,0.50715130D+03,0.482D+03,0.283D+03,0.39098000D+01,0.19655000D+01& +&/) +pars( 161801: 161900)=(/& +&0.50436840D+03,0.482D+03,0.284D+03,0.39098000D+01,0.19639000D+01& +&,0.62120410D+03,0.482D+03,0.288D+03,0.39098000D+01,0.18075000D+01& +&,0.11907380D+03,0.482D+03,0.305D+03,0.39098000D+01,0.29128000D+01& +&,0.10755120D+03,0.482D+03,0.306D+03,0.39098000D+01,0.29987000D+01& +&,0.81781000D+02,0.482D+03,0.307D+03,0.39098000D+01,0.29903000D+01& +&,0.26273830D+03,0.482D+03,0.313D+03,0.39098000D+01,0.29146000D+01& +&,0.31386840D+03,0.482D+03,0.314D+03,0.39098000D+01,0.29407000D+01& +&,0.26230480D+03,0.482D+03,0.315D+03,0.39098000D+01,0.29859000D+01& +&,0.23191300D+03,0.482D+03,0.327D+03,0.39098000D+01,0.77785000D+01& +&,0.25285690D+03,0.482D+03,0.328D+03,0.39098000D+01,0.62918000D+01& +&,0.27961360D+03,0.482D+03,0.331D+03,0.39098000D+01,0.29233000D+01& +&,0.32256300D+03,0.482D+03,0.332D+03,0.39098000D+01,0.29186000D+01& +&,0.31909300D+03,0.482D+03,0.333D+03,0.39098000D+01,0.29709000D+01& +&,0.37612340D+03,0.482D+03,0.349D+03,0.39098000D+01,0.29353000D+01& +&,0.43071080D+03,0.482D+03,0.350D+03,0.39098000D+01,0.29259000D+01& +&,0.43559950D+03,0.482D+03,0.351D+03,0.39098000D+01,0.29315000D+01& +&,0.42108940D+03,0.482D+03,0.381D+03,0.39098000D+01,0.29420000D+01& +&,0.48797400D+03,0.482D+03,0.382D+03,0.39098000D+01,0.29081000D+01& +&,0.49291380D+03,0.482D+03,0.383D+03,0.39098000D+01,0.29500000D+01& +&,0.11222540D+03,0.482D+03,0.405D+03,0.39098000D+01,0.45856000D+01& +&/) +pars( 161901: 161925)=(/& +&0.88703000D+02,0.482D+03,0.406D+03,0.39098000D+01,0.39844000D+01& +&,0.26034680D+03,0.482D+03,0.414D+03,0.39098000D+01,0.38677000D+01& +&,0.28611790D+03,0.482D+03,0.432D+03,0.39098000D+01,0.38972000D+01& +&,0.39112500D+03,0.482D+03,0.450D+03,0.39098000D+01,0.39123000D+01& +&,0.45528540D+03,0.482D+03,0.482D+03,0.39098000D+01,0.39098000D+01& +&/) diff --git a/meson.build b/meson.build new file mode 100644 index 0000000..70476d3 --- /dev/null +++ b/meson.build @@ -0,0 +1,49 @@ +# This file is part of QCxMS. + +project( + 'qcxms', + 'fortran', + version: '5.1.1', + license: 'LGPL-3.0-or-later', + meson_version: '>=0.55', + default_options: [ + 'buildtype=debugoptimized', + 'default_library=static', + ], +) +install = not (meson.is_subproject() and get_option('default_library') == 'static') + +# General configuration information +exe_deps = [] +subdir('config') + +srcs = [] +prog = [] +# Collect sources +subdir('src') + +# Create library target +qcxms_lib = library( + meson.project_name(), + sources: srcs, + dependencies: exe_deps, + include_directories: include_directories('include'), +) + +# Export as dependency +qcxms_inc = qcxms_lib.private_dir_include() +qcxms_dep = declare_dependency( + link_with: qcxms_lib, + include_directories: qcxms_inc, + dependencies: exe_deps, +) + +# Create executable target +qcxms_exe = executable( + meson.project_name(), + sources: prog, + dependencies: qcxms_dep, + install: install, +) + +# link_args: '-static' diff --git a/meson_options.txt b/meson_options.txt new file mode 100644 index 0000000..1cd2dcd --- /dev/null +++ b/meson_options.txt @@ -0,0 +1,25 @@ +# This file is part of QCxMS. + +option( + 'lapack', + type: 'combo', + value: 'auto', + yield: true, + choices: ['auto', 'mkl', 'mkl-rt', 'openblas', 'netlib'], + description : 'linear algebra backend', +) + +option( + 'openmp', + type: 'boolean', + value: true, + yield: true, + description: 'use OpenMP parallelisation', +) + +option( + 'tblite', + type: 'boolean', + value: true, + description: 'Use tblite as xTB implementation', +) diff --git a/src/Makefile b/src/Makefile new file mode 100644 index 0000000..44b0d9b --- /dev/null +++ b/src/Makefile @@ -0,0 +1,29 @@ +#!/bin/env make +# +# created by Sebastian Ehlert in March 2018 (v 2.1) +# 2.0: recreated from scratch +# 2.1: refined the generation of dependencies, since it crashed if not +# done in the main directory +# +############################################################################## +## this file is part of the xtb build system ## +############################################################################## + +###------------------------------------------------------------------------### +# specifiy where you are in the source tree +MAINDIR := .. +# here resides the build system +MAKEDIR := $(MAINDIR)/MAKE + +# set the source by hand +SRCDIR := . + +############################################################################## +## please edit this Files only: +include $(MAKEDIR)/qcxms.objs +include $(MAKEDIR)/Makeconfig +## here you can give optional configurations independent from Makeconfig +-include $(MAKEDIR)/qcxms.config +############################################################################## + +include $(MAKEDIR)/Makerules diff --git a/src/analyse.f90 b/src/analyse.f90 new file mode 100644 index 0000000..76e9da5 --- /dev/null +++ b/src/analyse.f90 @@ -0,0 +1,566 @@ +module qcxms_analyse + use common1 + use qcxms_iniqm, only: eqm + use qcxms_info, only: qcstring + use qcxms_utility, only: getspin + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + implicit none + + contains + + + subroutine analyse(iprog,nuc,iat,axyz,list,etemp,ip, & + natf,ipok,icoll,isec,metal3d,ECP) + + integer :: nuc + integer :: iprog + integer :: list(nuc) + integer :: iat (nuc) + integer :: icoll,isec + integer :: natf(10) + integer :: i,j,k + integer :: nfrag + integer :: iok,progi,itry,useprog(4) + integer :: counter + integer :: isave,jsave,ksave,gsave + integer :: iatf(nuc,10) + integer :: idum(nuc,10) + integer :: neutfspin,ionfspin !fragment spin (for metals etc.) + integer :: fiter !Number of spin iterations + integer :: sp(3),sn(3),sn0,sp0 +! integer, intent(in) :: gfnver + integer :: nb,nel + integer :: io_xyz = 42 + + real(wp) :: axyz(3,nuc) + real(wp) :: ip(10),etemp + real(wp) :: xyzf(3,nuc,10) + real(wp) :: dum (3,nuc,10) + real(wp) :: z,en,ep,cema(3,10),rf(10*(10+1)/2) + real(wp) :: t2,t1,w2,w1 + real(wp) :: gsen(3),gsep(3) + real(wp) :: dsave +! real(wp) :: ipshift,eashift + + character(len=80) :: fname + character(len=20) :: line, line2 + + logical :: ipok + logical :: metal3d,ECP + logical :: boolm !if fragment has metal + logical :: ipcalc + logical :: spec_calc = .false. + + + ! timings + t1 = 0.0_wp + t2 = 0.0_wp + w1 = 0.0_wp + w2 = 0.0_wp + + write(*,'('' computing average fragment structures ...'')') + + ipok=.true. + xyzf = 0 + iatf = 0 + nfrag=maxval(list) + do i=1,nuc + j=list(i) + xyzf(1:3,i,j)=axyz(1:3,i) + iatf( i,j)=iat( i) + enddo + dum = xyzf + idum = iatf + + xyzf = 0 + iatf = 0 + do i=1,nfrag + k=0 + do j=1,nuc + if(idum(j,i) /= 0)then + k=k+1 + xyzf(1:3,k,i)=dum(1:3,j,i) + iatf( k,i)=idum( j,i) + endif + enddo + natf(i)=k + enddo + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !write fragments with average geometries + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! CID + if(method == 3.or.method == 4)then + do i=1,nfrag + cema(1:3,i) = 0 + z = 0 + + if (icoll.lt.10) write(fname,'(i1,''.'',i1,''.'',i1,''.xyz'')') icoll, isec, i + if (icoll.ge.10) write(fname,'(i2,''.'',i1,''.'',i1,''.xyz'')') icoll, isec, i + + open (unit=42, file = fname) + + write(42,*) natf(i) + write(42,*) + + do j=1,natf(i) + write(42,'(a2,5x,3F18.8)') toSymbol(iatf(j,i)), xyzf(1:3,j,i) * autoaa + cema(1:3,i) = cema(1:3,i) + xyzf(1:3,j,i) * iatf(j,i) + z = z + iatf(j,i) + enddo + close(42) + cema(1:3,i) = cema(1:3,i) / z + enddo + + ! EI/DEA + else + do i=1,nfrag + cema(1:3,i) = 0 + z = 0 + + write(fname,'(i1,''.'',i1,''.xyz'')') isec, i + +! open (file = fname, newunit = io_xyz) + open (unit=42, file = fname) + + write(42,*)natf(i) + write(42,*) + + do j=1,natf(i) + write(42,'(a2,5x,3F18.8)') toSymbol(iatf(j,i)), xyzf(1:3,j,i) * autoaa + cema(1:3,i) = cema(1:3,i) + xyzf(1:3,j,i) * iatf(j,i) + z = z + iatf(j,i) + enddo + + close(42) + + cema(1:3,i) = cema(1:3,i) / z + enddo + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + k=0 + do i=1,nfrag + do j=1,i + k=k+1 + rf(k)=0 + if(i /= j)then + rf(k)=sqrt((cema(1,i)-cema(1,j))**2 + & + (cema(2,i)-cema(2,j))**2 + & + (cema(3,i)-cema(3,j))**2) * autoaa + endif + enddo + enddo + + if(nfrag.gt.1) then + write(*,'(2x,a)') 'inter fragment distances (Angst.)' + call print_matrix(rf,nfrag,0) + else + return + endif + + ! PBE0/SVx for semi, SV(P) is too costly then but negligible in a DFT + ! save original run parameters + isave=bas + jsave=func + ksave=ihamilt + gsave=gfnver !save gfnver + + ipcalc= .False. + + ! save etemp for XTB !THIS IS NOT ETEMP! BUT AVERAGE TEMP OF FRAGMENT! + dsave=eTemp + + if(method == 2) then + bas = 7 !ma-def2-TZVP + if(ecp) bas = 11 !def2-TZVP + else + bas = 3 !SV(P) + if(ecp) bas = 9 !def2-SV(P) + endif + + itry = 1 + + ! If IP calculation fails, try other QC codes, + ! especially XTB (build-in) and ORCA (free) + + ! MOPAC, XTB, XTB2,ORCA + if (iprog == 1) then + useprog(1) = iprog + useprog(2) = 7 + useprog(3) = 8 + useprog(4) = 3 + + ! TM, ORCA, XTB, XTB2 + elseif (iprog == 2) then + useprog(1) = iprog + useprog(2) = 3 + useprog(3) = 7 + useprog(4) = 8 + + ! ORCA, TMOL, XTB, XTB2 + elseif (iprog == 3) then + useprog(1) = iprog + useprog(2) = 2 + useprog(3) = 7 + useprog(4) = 8 + + ! MSINDO, XTB, XTB2, ORCA + elseif (iprog == 4) then + useprog(1) = iprog + useprog(2) = 7 + useprog(3) = 8 + useprog(4) = 3 + + ! MNDO ,XTB, XTB2, ORCA + elseif (iprog == 5) then + useprog(1) = iprog + useprog(2) = 7 + useprog(3) = 8 + useprog(4) = 3 + + ! XTB, XTB, XTB2, ORCA + elseif (iprog == 7) then + useprog(1) = iprog + useprog(2) = iprog + useprog(3) = 8 + useprog(4) = 3 + + ! XTB2, XTB, ORCA + elseif (iprog == 8) then + useprog(1) = iprog + useprog(2) = iprog + useprog(3) = 7 + useprog(4) = 3 + endif + + call timing(t1,w1) + + !!!!!!!!!!!!!!!!!!!!!!!! +! 999 progi=useprog(itry) + !!!!!!!!!!!!!!!!!!!!!!!! + do + progi=useprog(itry) + + ! defaults for the IP calc. (PM6 for MOPAC, OM2 for MNDO99 if ORCA fails) + if (progi == 1) ihamilt = 4 + if (progi == 5) ihamilt = 6 + + ! If IP program is XTB + if (progi == 7) then + etemp = 300.0d0 + ipcalc = .True. + gfnver = 1 + + elseif (progi == 8) then + etemp = 300.0d0 + ipcalc = .True. + gfnver = 3 + endif + + call qcstring(progi,line,line2) + + if (method == 2.or.method == 4) then + write(*,'(/,'' computing EAs with '',(a14),'' at (K) '',f7.0)')trim(line2),dsave + else + write(*,'(/,'' computing IPs with '',(a14),'' at (K) '',f7.0)')trim(line2),dsave + endif + + ip = 0 + iok = 0 + counter = 0 + + ! write(*,*) '* IP/EA will be calculated + ! .with respect to metal fragment multiplicities *' + sn = 0 + sp = 0 + + do i = 1,nfrag + gsen = 0.0d0 + gsep = 0.0d0 + boolm = .False. + + ! if metal3d is true, check if fragment i has a metal atom. + if (metal3d) then + do k = 1, natf(i) + if (iatf(k,i).le.30.and.iatf(k,i).ge.22) then + boolm = .True. + endif + enddo + endif + + if (boolm) then + fiter = 3 + ! FIND SPIN FOR ION AND NEUTRAL of metal + call getspin(natf(i),iatf(1,i),0,neutfspin) + if (method == 2 .or.method == 4) then + call getspin(natf(i),iatf(1,i),-1,ionfspin) + else + call getspin(natf(i),iatf(1,i),1,ionfspin) + endif + + else !NO METAL (DO ORDINARY CALC WITH -1 FOR SPIN) + ! That means eqm (iniqm.f), will assign spin by itself. + boolm = .False. + fiter = 1 + neutfspin = -1 + ionfspin = -1 + endif + + ! MOPAC IP is unreliable for H and other atoms + if(progi == 1.and.natf(i) == 1)then + if(method == 2)stop 'MOPAC CANT BE USED FOR EA!' + ip(i) = valip(iatf(1,i)) + en = 1.d-6 + ep = ip(i) * evtoau + iok = iok + 2 + else + do k=1,fiter !ITER OVER MULTIPLICITES + if (k > 1 .and. boolm) then + neutfspin=neutfspin+2 + ionfspin=ionfspin+2 + endif + + ! CALCULATE NEUTRAL (MCHARGE=0) + call eqm(progi,natf(i),xyzf(1,1,i),& + iatf(1,i),0,neutfspin,etemp,.true.,iok,en,nel,nb,ECP,spec_calc) + + + if(boolm)then + gsen(k) = en + sn(k) = neutfspin + endif + + ! CALCULATE ION + if(method == 2.or.method == 4)then + ! DEA (MCHARGE=-1) + call eqm(progi,natf(i),xyzf(1,1,i),& + iatf(1,i),-1,ionfspin,etemp,.true.,iok,ep,nel,nb,ECP,spec_calc) + + if (boolm)then + gsep(k) = ep + sp(k) = ionfspin + endif + + else + + ! OTHER (MCHARGE=+1) + call eqm(progi,natf(i),xyzf(1,1,i),& + iatf(1,i),1,ionfspin,etemp,.true.,iok,ep,nel,nb,ECP,spec_calc) + if(boolm)then + gsep(k) = ep + sp(k) = ionfspin + endif + endif !ENDING DEA CHECK STATEMENT + + counter = counter+1 !used for the IOK CHECK + + enddo ! ENDING ITERATION OVER MULTIPLICITES + endif !ENDING IF STATEMENT WHICH STARTS BY MOPAC CHECK + + ! Select lowest values - to calculate vertical IP/EA from groundstate neutral to groundstate ion, in regards to spin multiplicity + if(boolm) then + en = minval(gsen) + ep = minval(gsep) + ! save neutral-ion (of metal) lowest energy spin + sn0 = 0 + sp0 = 0 + + do k=1,3 + if (gsen(k) == en) then + sn0 = sn(k) + endif + if (gsep(k) == ep) then + sp0 = sp(k) + endif + enddo + endif + + if (ep /= 0 .and. en /= 0) then + ip(i) = (ep - en) * autoev + + !! SHIFT IP FOR XTB - is 0 anyways + ! if (progi == 7.or. progi == 8 .or. progi == 9) then !!!XTB2 ?!?!?! + ! if (method == 2.or.method == 4) then + ! write(*,'(''EA SHIFT (eV): '',F8.4)')eashift* autoev + ! ip(i) = ip(i) + (eashift * autoev) + ! else + ! write(*,'(''IP SHIFT (eV): '',F8.4)')ipshift* autoev + ! ip(i) = ip(i) - (ipshift * autoev) + ! endif + ! endif + + ! THE SIGN OF EA IS OPPOSITE TO IP + if(method == 2 .or. method == 4) ip(i) = -1.0d0*ip(i) + ! PRINT OUT + if (boolm) then + write(*,'('' fragment '',i2,'' E(N)='',F12.4,'' E(I)='',F12.4,5x,'' & + & IP/EA(eV)='',F8.2,5x,'' Mult.:'',i2,'' (N) and '',i2,'' (I)'')') & + & i,en,ep,ip(i),sn0,sp0 + else + write(*,'('' fragment '',i2,'' E(N)='',F12.4,'' E(I)='',F12.4,5x,'' & + & IP/EA(eV)='',F8.2)') i,en,ep,ip(i) + ! ok ? + endif + + if (method == 2 .or. method == 4) then + ! NOT SURE WHAT THE BOUNDARIES HERE SHOULD BE FOR EA?? + ! that is why they just have ridicilously high (abs) values. + if (ip(i).gt.20.0_wp .or. ip(i).lt.-25.0_wp) iok = iok - 2 + else + if (ip(i).lt.0.0_wp .or. ip(i).gt.30.0_wp) iok = iok - 2 + endif + + endif + enddo + + ! if failed try another code + if (iok /= counter*2) then + itry = itry + 1 + if (itry.le.3) then + write(*,*) '* Try: ', itry, ' failed *' + cycle + else + ! total failure, use Mpop in main + ip(1:nfrag)=0 + ipok=.false. + exit + endif + else + exit ! finish all good + endif + + enddo + + ! restore original settings + etemp = dsave + bas = isave + func = jsave + ihamilt = ksave + gfnver = gsave + + ipcalc = .False. + + call timing(t2,w2) + if(method == 2.or.method == 4)then + write(*,'(/,'' wall time for EA (s)'',F10.1,/)')(w2-w1) + else + write(*,'(/,'' wall time for IP (s)'',F10.1,/)')(w2-w1) + endif + + + end subroutine analyse + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! FUNCTION FOR ATOM IP (USED ONLY FOR MOPAC) + function valip(i) result(get_ip) + + integer :: i + + real(wp) :: ip(94), get_ip + + ip(1 )=-13.598 + ip(2 )=-24.587 + ip(3 )=-3.540 + ip(4 )=-5.600 + ip(5 )=-8.298 + ip(6 )=-11.260 + ip(7 )=-14.534 + ip(8 )=-13.618 + ip(9 )=-17.423 + ip(10)=-21.565 + ip(11)=-3.091 + ip(12)=-4.280 + ip(13)=-5.986 + ip(14)=-8.152 + ip(15)=-10.487 + ip(16)=-10.360 + ip(17)=-12.968 + ip(18)=-15.760 + ip(19)=-2.786 + ip(20)=-3.744 + ip(21)=-9.450 + ip(22)=-10.495 + ip(23)=-10.370 + ip(24)=-10.642 + ip(25)=-13.017 + ip(26)=-14.805 + ip(27)=-14.821 + ip(28)=-13.820 + ip(29)=-14.100 + ip(30)=-4.664 + ip(31)=-5.999 + ip(32)=-7.899 + ip(33)=-9.789 + ip(34)=-9.752 + ip(35)=-11.814 + ip(36)=-14.000 + ip(37)=-2.664 + ip(38)=-3.703 + ip(39)=-7.173 + ip(40)=-8.740 + ip(41)=-10.261 + ip(42)=-11.921 + ip(43)=-12.59 + ip(44)=-14.214 + ip(45)=-15.333 + ip(46)=-8.337 + ip(47)=-17.401 + ip(48)=-4.686 + ip(49)=-5.786 + ip(50)=-7.344 + ip(51)=-8.608 + ip(52)=-9.010 + ip(53)=-10.451 + ip(54)=-12.130 + ip(55)=-2.544 + ip(56)=-3.333 + ip(57)=-7.826 + ip(58)=-7.594 + ip(59)=-4.944 + ip(60)=-4.879 + ip(61)=-4.813 + ip(62)=-4.754 + ip(63)=-4.615 + ip(64)=-7.915 + ip(65)=-4.617 + ip(66)=-4.566 + ip(67)=-4.520 + ip(68)=-4.487 + ip(69)=-4.441 + ip(70)=-4.378 + ip(71)=-5.428 + ip(72)=-8.419 + ip(73)=-10.786 + ip(74)=-12.293 + ip(75)=-13.053 + ip(76)=-15.450 + ip(77)=-17.779 + ip(78)=-19.695 + ip(79)=-21.567 + ip(80)=-5.521 + ip(81)=-6.108 + ip(82)=-7.417 + ip(83)=-7.286 + ip(84)=-8.417 + ip(85)=-10.7 + ip(86)=-10.748 + ip(87)=-2.637 + ip(88)=-3.412 + ip(89)=-6.97 + ip(90)=-9.951 + ip(91)=-8.09 + ip(92)=-9.115 + ip(93)=-9.243 + ip(94)=-6.324 + + get_ip = -ip(i) + + end function valip + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module qcxms_analyse diff --git a/src/atomic_masses.f90 b/src/atomic_masses.f90 new file mode 100644 index 0000000..385cb71 --- /dev/null +++ b/src/atomic_masses.f90 @@ -0,0 +1,69 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +module xtb_atomic_masses + use xtb_mctc_accuracy, only : wp + use xtb_mctc_convert + implicit none + + integer, private, parameter :: max_elem = 118 + real(wp), parameter :: atomic_mass_nist(max_elem) = amutoau * [ & + & 1.00794075_wp, 4.00260193_wp, 6.94003660_wp, 9.01218307_wp,& + & 10.81102805_wp, 12.01073590_wp, 14.00670321_wp, 15.99940492_wp,& + & 18.99840316_wp, 20.18004638_wp, 22.98976928_wp, 24.30505162_wp,& + & 26.98153853_wp, 28.08549871_wp, 30.97376200_wp, 32.06478741_wp,& + & 35.45293758_wp, 39.94779856_wp, 39.09830091_wp, 40.07802251_wp,& + & 44.95590828_wp, 47.86674496_wp, 50.94146504_wp, 51.99613176_wp,& + & 54.93804391_wp, 55.84514443_wp, 58.93319429_wp, 58.69334711_wp,& + & 63.54603995_wp, 65.37778253_wp, 69.72306607_wp, 72.62755016_wp,& + & 74.92159457_wp, 78.95938856_wp, 79.90352778_wp, 83.79800000_wp,& + & 85.46766360_wp, 87.61664447_wp, 88.90584030_wp, 91.22364160_wp,& + & 92.90637300_wp, 95.95978854_wp, 97.90721240_wp,101.06494014_wp,& + &102.90549800_wp,106.41532751_wp,107.86814963_wp,112.41155782_wp,& + &114.81808663_wp,118.71011259_wp,121.75978367_wp,127.60312648_wp,& + &126.90447190_wp,131.29276145_wp,132.90545196_wp,137.32689163_wp,& + &138.90546887_wp,140.11573074_wp,140.90765760_wp,144.24159603_wp,& + &144.91275590_wp,150.36635571_wp,151.96437813_wp,157.25213065_wp,& + &158.92535470_wp,162.49947282_wp,164.93032880_wp,167.25908265_wp,& + &168.93421790_wp,173.05415017_wp,174.96681496_wp,178.48497872_wp,& + &180.94787564_wp,183.84177755_wp,186.20670455_wp,190.22485963_wp,& + &192.21605165_wp,195.08445686_wp,196.96656879_wp,200.59916703_wp,& + &204.38341284_wp,207.21690806_wp,208.98039910_wp,208.98243080_wp,& + &209.98714790_wp,222.01757820_wp,223.01973600_wp,226.02541030_wp,& + &227.02775230_wp,232.03805580_wp,231.03588420_wp,238.02891046_wp,& + &237.04817360_wp,244.06420530_wp,243.06138130_wp,247.07035410_wp,& + &247.07030730_wp,251.07958860_wp,252.08298000_wp,257.09510610_wp,& + &258.09843150_wp,259.10103000_wp,262.10961000_wp,267.12179000_wp,& + &269.12791000_wp,271.13393000_wp,270.13336000_wp,276.14846000_wp,& + &276.15159000_wp,280.16131000_wp,282.16912000_wp,284.17416000_wp,& + &284.17873000_wp,289.19042000_wp,288.19274000_wp,293.20449000_wp,& + &292.20746000_wp,294.21392000_wp] + +contains + +pure elemental function atomic_mass(iatom) result(mass) + implicit none + integer, intent(in) :: iatom + real(wp) :: mass + if (iatom > 0 .and. iatom <= max_elem) then + mass = atomic_mass_nist(iatom) + else + mass = 0.0_wp + endif +end function atomic_mass + +end module xtb_atomic_masses diff --git a/src/boxmuller.f90 b/src/boxmuller.f90 new file mode 100644 index 0000000..625319b --- /dev/null +++ b/src/boxmuller.f90 @@ -0,0 +1,70 @@ +! Generate random normal derivate by + +! G.E.P. Box and M.E. Muller +! Ann. Meth. Statist. 29(2): 610-611, 1958 +! DOI: https://doi.org/10.1214/aoms/1177706645 + +module qcxms_boxmuller + use xtb_mctc_accuracy + use xtb_mctc_constants, only: pi + implicit none + + contains + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Do variation of the number of collisions + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + function vary_collisions(calc_collisions) result(box_coll) + + real(wp) :: sigma,res(2) + real(wp) :: dum,dum2 ! dummys + real(wp) :: z0,z1 + real(wp), intent(in) :: calc_collisions + integer :: box_coll + + call random_seed() + call random_number(dum) + call random_number(dum2) + sigma = calc_collisions * dble (0.12_wp) !dble(0.25) + z0 = sqrt(-2.0_wp * LOG(dum)) * cos (2.0_wp * pi * dum2) + z1 = sqrt(-2.0_wp * LOG(dum)) * sin (2.0_wp * pi * dum2) + res(1) = z0 * sigma + calc_collisions + res(2) = z1 * sigma + calc_collisions + + box_coll = nint(res(1)) + if ( box_coll < 0 ) box_coll = 0 + + end function vary_collisions + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Do variation of the starting collision-energies + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + function vary_energies(E_in, E_Distr) result(E_Scale) + + real(wp) :: E_in,sigma,E_Array(2) + real(wp) :: dum,dum2 !dummys + real(wp) :: E_Scale ! End-result + real(wp) :: E_Distr ! How strongly the energy is distributed + real(wp) :: z0,z1 + + call random_seed() + call random_number(dum) + call random_number(dum2) + + sigma = E_in * dble(E_Distr) !dble(0.25) + + z0 = sqrt(-2.0_wp * LOG(dum)) * cos(2.0_wp * pi * dum2) + z1 = sqrt(-2.0_wp * LOG(dum)) * sin(2.0_wp * pi * dum2) + + E_Array(1) = z0 * sigma + E_in + E_Array(2) = z1 * sigma + E_in + + if (dum > 0.5) then + E_Scale = E_Array(1) + else + E_Scale = E_Array(2) + endif + + end function vary_energies + +end module qcxms_boxmuller diff --git a/src/callxtb.f90 b/src/callxtb.f90 new file mode 100644 index 0000000..4776245 --- /dev/null +++ b/src/callxtb.f90 @@ -0,0 +1,109 @@ +subroutine callxtb(nuc,xyz,iat,chrg,spin,etemp,E,g,achrg,aspin) +! use io_reader + use newcommon + use xtb_mctc_accuracy, only: wp + use xtb_mctc_symbols, only: toSymbol + implicit none + + integer :: j + integer :: nn,i + integer :: nue + integer :: nuc + integer :: iat(nuc) + integer :: chrg,spin !takes in multiplicity + integer :: iocheck + + real(wp) :: achrg(nuc),aspin(nuc) + real(wp) :: xyz(3,nuc) + real(wp) :: etemp + real(wp) :: xx(100),edum + real(wp) :: E,g(3,nuc) + + character(len=2 ) :: asym + character(len=90) :: atmp + + logical :: ex + + +! calculate number of electrons + nue=int(dble(spin)/2.0d0) + +! aspin (for now - xtb doesnt print it) + aspin = 0.0d0 + +! check if the file exist + inquire(file='inp',exist=ex) + if(ex)call system('rm inp') + + inquire(file='gradient',exist=ex) + if(ex)call system('rm gradient') + + inquire(file='charges',exist=ex) + if(ex)call system('rm charges') + +! xtb reads coord file in tm format +! thus write inp file for xtb in AU + open(unit=3,file='inp') + write(3,*) '$coord' + do j=1,nuc + write(3,'(3x,3(f20.14),3x,a2)')xyz(1,j),xyz(2,j),xyz(3,j),toSymbol(iat(j)) + enddo + write(3,*)'$end' + close(3) +!ccccccccccccccccccccccccccc +! CALCULATION +!cccccccccccccccccccccccccc +! system input line + write(atmp,'(a,''xtb inp -scc -uhf '',i2,'' -chrg '',i2,'' -etemp '',f8.2,'' -grad > job.last'')')& + & trim(xtbpath),nue,chrg,etemp +! write(*,*) atmp + +! call xtb + call system(atmp) + +!cccccccccccccccccccccccccccc +! READ OUTPUT +!cccccccccccccccccccccccccccc + + open(3,file='gradient') + + +! read energies and forces + do + read(3,'(a)',iostat=iocheck)atmp + if (iocheck>0)then !Fail + write(*,*) 'Something is wrong in the input. Exiting...' + stop + elseif (iocheck<0)then !EOF + exit + else + if(index(atmp,'SCF energy =').ne.0)then + call readl(atmp,xx,nn) + edum=xx(nn-1) + do i=1,nuc + read(3,'(a)')atmp + end do + do i=1,nuc + read(3,*)g(1:3,i) + enddo + exit + endif + endif + enddo + close (3) + E = edum + +! move gradient to gradient.last - to be sure that the file gets overwritten +! xtb works in a way where it adds subsequent calculations to grad + CALL RENAME('gradient','gradient.last') + +! read atomic charges + open(3,file='charges') + do i=1,nuc + read(3,*)achrg(i) + enddo + CALL RENAME('charges','charges.last') + + + +end subroutine diff --git a/src/cid.f90 b/src/cid.f90 new file mode 100644 index 0000000..c4ba563 --- /dev/null +++ b/src/cid.f90 @@ -0,0 +1,984 @@ +subroutine cid(nuc,iat,mass,xyz,velo,tstp,mchrg,etemp, & + stopcid,Eimpact,axyz,ttime,eExact,ECP, & + vScale,MinPot,ConstVelo,cross, & + mfpath,r_mol,achrg,icoll,collisions,direc,velo_cm,avgT, & + calc_collisions,imass) + + use common1 + use cidcommon + use qcxms_boxmuller, only: vary_energies + use qcxms_cid_rotation + use qcxms_fragments + use qcxms_iniqm, only: iniqm + use qcxms_mdinit, only: ekinet + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_constants, only:pi,kB + use xtb_mctc_symbols, only: toSymbol + implicit none + + ! note that xyz from main code is in bohr + real(wp),parameter :: kB_eV = kB*autoev + real(wp),parameter :: kB_J = 1.38064852E-23 + + integer :: nuc,mchrg,spin,iat(nuc) + integer :: nstp + integer :: dumpxyz,dumpscreen,dumpcoord,dumpdist + integer :: xyzavg_dump,screen_dump,coord_dump,distance_dump + integer :: i,j,ind,m + integer :: tstp_count + integer :: icoll + integer :: collisions + integer :: step_counter + integer :: gsolvstate + integer :: nuc0,ntot + integer :: xtra + integer :: list(nuc),nfrag + integer :: fragat(200,10) + integer :: imass(nuc) + + real(wp) :: calc_collisions + real(wp) :: etemp,E,ke + real(wp) :: xyz(3,nuc),velo(3,nuc),grad(3,nuc) + real(wp) :: avxyz(3,nuc),axyz(3,nuc) + real(wp) :: ttime + real(wp) :: mass(nuc) + real(wp) :: new_velo,velo_diff,velo_cm + real(wp) :: achrg(nuc) + real(wp) :: tstp,Edum + real(wp) :: cm(3) + real(wp) :: highestCOM,lowestCOM + real(wp) :: old_cm(3) + real(wp) :: distcrit !distance criterion + real(wp) :: start_dist,new_dist + real(wp) :: Tinit + real(wp) :: E_kin,E_kin_diff, E_Therm + real(wp) :: E_COM,yamma,beta,ny + real(wp) :: Ekin,T,Tav,avgT + real(wp) :: new_temp + real(wp) :: T_GBSA + real(wp) :: r_mol + real(wp) :: mfpath + real(wp) :: Eimpact,E_Scale,MinPot,vScale,W,scale_MinPot + real(wp) :: summass,cross + real(wp) :: direc(3),scale_velo(3) + real(wp) :: fasti + real(wp) :: diff_cm(3),cm_out + real(wp) :: normalize_velo + real(wp) :: xyzAr(3),xyz_start(3) + real(wp) :: lowestx,highestx,lowesty,highesty,lowx,lowy,highx,highy,diff1,diff2 + real(wp) :: fragm(10) + real(wp) :: E_int(10) + real(wp) :: fragT(10) + real(wp) :: E_Distr + + !Rotation parameters +! real(wp) :: a,b,c + real(wp) :: d,f,g,lmin,lpos + real(wp) :: velo_rot(3,nuc), E_Rot + + ! Allocatables + real(wp), allocatable :: xyz0(:,:),velo0(:,:),grad0(:,:) + real(wp), allocatable :: mass0(:),achrg0(:),aspin0(:) + integer, allocatable :: iat0(:) + + !Characters + character(len=20) :: fname + character(len=80) :: solvent + character(len=80) :: fragf(nuc) + + !Logicals + logical :: ConstVelo + logical :: ECP + logical :: iniok + logical :: stopcid + logical :: eExact + logical :: gradfail + logical :: xstps + + ! initiate random numbers + call random_seed() + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Allocate molecule+Impactatom + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if(gas%Iatom /= 6)nuc0 = nuc+1 + if(gas%Iatom == 6)nuc0 = nuc+2 !N2, but has to be fixed for more atoms + allocate(xyz0(3,nuc0)) + allocate(velo0(3,nuc0)) + allocate(grad0(3,nuc0)) + allocate(mass0(nuc0)) + allocate(iat0(nuc0)) + allocate(achrg0(nuc0)) + allocate(aspin0(nuc0)) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !OPEN FILES + if (icoll == 1)then + + OPEN(unit=723,file='rotate.xyz',status='replace') + write(723,*) nuc + write(723,*) ' ' + do i=1,nuc + write(723,*) toSymbol(iat(i)),' ',xyz(1,i)/aatoau & + ,' ',xyz(2,i)/aatoau & + ,' ',xyz(3,i)/aatoau + end do + + endif + + fname='CID.xyz' + + ! elseif(icoll > 1)then + ! write(fname,'(''CID'',i4,''.xyz'')')icoll + if(icoll < 1000)write(fname,'(''CID'',i3,''.xyz'')')icoll + if(icoll < 100) write(fname,'(''CID'',i2,''.xyz'')')icoll + if(icoll < 10) write(fname,'(''CID'',i1,''.xyz'')')icoll + open(unit=724,file=fname) + + !open(unit=777,file='velocities.dat') + + + !--------------------------------------------------------- + !logical + + iniok = .True. + stopcid = .False. + gradfail = .False. + xstps = .False. + + !------------------------------------------------------ + + !------------------------------------------------------ + !Initial hardcoded parameter block + start_dist = 25 * aatoau !distance for Ar-M + + dumpscreen = 100 !interval for screen dumping + dumpcoord = 4 !interval for coordinate dumping + dumpdist = 10 !interval for distance dumping + dumpxyz = 50 + ntot = 15000 !maximum number of steps + + new_velo = 0.0d0 + Tinit = 0.0d0 + + tstp_count = 0 + step_counter = 0 + + avxyz =0 + + !velo_rot(3,3) = 0.0d0 + + T_GBSA=300 + solvent='h2o' + gsolvstate=0 + !------------------------------------------------------ + nfrag = 1 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !1. Get Impact Energy! Than vary it via box-muller distribution + if (.not. eExact) then + E_Distr = 0.1_wp + E_Scale = vary_energies(Eimpact, E_Distr) + endif + + !2. Or set Impact Energy as given value + if (eExact)then + E_Scale = Eimpact !set Energy constant in all prod runs + endif + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! set eletronic temperature + if(etemp <= 0)then ! Fermi-smearing levels + etemp = 5000.0d0 !+ 20000.0d0 + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! rotate molecule and give angular momentum + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if (icoll == 1)then + !Calculate center of mass + call cofmass(nuc,mass,xyz,cm) + !translate center of mass to origin + xyz(1,:) = xyz(1,:)-cm(1) + xyz(2,:) = xyz(2,:)-cm(2) + xyz(3,:) = xyz(3,:)-cm(3) + + + ! Do Euler Rotation + call euler_rotation(nuc, iat, xyz, velo) + + ! Give angular starting speed !!!!!!! + call rotation_velo(xyz, nuc, mass, velo, velo_rot, E_rot) + + ! Calc. ratio of energies (not important) + !jpoint(1)= tinit*0.5*3*nuc* kB + !jpoint(2) = E_Rot + !jpoint(3) = jpoint(1)/jpoint(2) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + do i =1,nuc + velo(1,i) = velo(1,i) + velo_rot(1,i) + velo(2,i) = velo(2,i) + velo_rot(2,i) + velo(3,i) = velo(3,i) + velo_rot(3,i) + end do + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Set starting conditions + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + !Calculate masses + summass = 0.0d0 + do i = 1,nuc + summass = summass + mass(i) + enddo + + ! set the kinetic energy + if (icoll == 1)then + E_kin = E_Scale * evtoau + else + ! set this, because it is set in main to au units !fasti / mstoau + E_kin = 0.5 * summass * ((velo_cm*mstoau)**2) + endif + + ! thermal energy molecule + call ekinet(nuc,velo,mass,Ekin,Tinit) + E_Therm = tinit * 0.5_wp * 3.0_wp * nuc * kB + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Stuff for scaling velos + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + beta = gas%mIatom/(gas%mIatom + summass) + ny = 2 + yamma= ((2*summass) + (ny*gas%mIatom)) / (summass + gas%mIatom) + + E_COM = beta * E_kin + + !write(*,*) 'BETA',beta + !write(*,*) 'GAMMA',yamma + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! BEGIN CID MODULE ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + if (icoll == 1)then + !set Energy and velocity + ! Save kinetic energy + fasti = sqrt(2*E_kin/summass) + + write(*,*) ' ' + write(*,'(80(''=''))') + write(*,*) ' CID settings: ' + + if(mchrg == 1)then + write(*,*) ' + Positive Ion mode + ' + elseif(mchrg == -1)then + write(*,*) ' - Negative Ion mode - ' + else + write(*,*) 'Something is wrong in CID - E X I T' + stop + endif + + write(*,'(80(''=''),/)') + write(*,*) ' ' + write(*,*) '----- Precursor and Gas weights --------------' + write(*,'('' Collision Gas :'', A8)' ) toSymbol(gas%IndAtom) + write(*,'('' Number of Precursor atoms : '',i7)' ) nuc + write(*,'('' Mass Collsion Gas (Da) : '',f14.6)') gas%mIatom * autoamu + write(*,'('' Mass Precursor Ion (Da) : '',f14.6)') summass* autoamu +! write(*,'('' Mass Precursor Ion (kg) : '',e10.2)')summass * amutokg + write(*,*) + write(*,*) ' ----- Collision Energetics -----------------' + write(*,'('' Kinetic Energy eV (LAB) : '',f14.6)') E_kin / evtoau + write(*,'('' Kinetic Energy au (LAB) : '',f14.6)') E_kin + write(*,'('' Kinetic Energy eV (COM) : '',f14.6)') E_COM/evtoau + write(*,'('' Kinetic Energy au (COM) : '',f14.6)') E_COM + write(*,*) ' ' + write(*,'('' Velocity (au) : '',e14.2)') fasti + write(*,'('' Velocity (m/s) : '',f14.6)') fasti / mstoau + write(*,*) ' ' + write(*,*) ' ----- Molecular ion properties --------------' + write(*,'('' Molecular temp. (K) : '',f14.6)') Tinit + write(*,'('' Rotational Energy (eV) : '',f14.6)') E_Rot / evtoau + write(*,'('' Thermal Energy (eV) : '',f14.6)') E_Therm / evtoau + write(*,'(32x,15(''=''))') + write(*,'('' Internal Energy (eV) : '',f14.6)') (E_Rot + E_Therm) / evtoau + write(*,*) ' ' + write(*,*) ' ----- Collision calculations ----------------' + write(*,'('' Radius Ion (m) : '',e14.2)') r_mol + write(*,'('' Radius Gas Atom (m) : '',e14.2)') (gas%rIatom*autoaa) * 1E-10 ! m + write(*,'('' Cross-section (m²) : '',e14.2)') cross + write(*,'('' Temperature coll.Gas (K) : '',f14.6)') cell%TGas + write(*,'('' Pressure coll.Gas (Pa) : '',f14.6)') cell%PGas + write(*,'('' Collision cell length (m) : '',f14.6)') cell%lchamb + write(*,'(32x,15(''-''))') + write(*,'('' Mean free path (m) : '',f14.6)') mfpath + write(*,'('' Calculated collisions : '',f14.6)') calc_collisions !int(lchamb/mfpath) + write(*,'(32x,15(''=''))') + write(*,'('' Number of collisions varied : '',i7)' ) collisions !int(lchamb/mfpath) + write(*,*) + write(*,'(47(''-''),/)') + else + write(*,*) '----- Ion properties -------------------------' + write(*,'('' Number of atoms : '',i7)' ) nuc + write(*,'('' Mass collision Ion : '',f14.6,a3)') summass/amutoau, ' Da' + write(*,'('' Mass Collsion Gas : '',f14.6,a3)') gas%mIatom/amutoau, ' Da' + write(*,*) ' ' + write(*,*) ' ----- Collision Energetics -----------------' +! write(*,*) 'Kinetic Energy (LAB) :', E_kin/evtoau , 'eV' + write(*,'('' Kinetic Energy (LAB) : '',f14.6,a3)') E_kin / evtoau, ' eV' + write(*,'('' Kinetic Energy (COM) : '',f14.6,a3)') E_COM / evtoau , ' eV' + write(*,'('' Velocity now : '',f14.6,a4)') velo_cm , ' m/s' + write(*,*) ' ' + write(*,*) ' ----- Collision calculations ----------------' + write(*,'('' Radius Ion : '',e14.2,a2)') r_mol ,' m' + write(*,'('' Radius Gas Atom : '',e14.2,a2)') (gas%rIatom/aatoau) * 1E-10 , ' m' + write(*,'('' Cross-section : '',e14.2,a4)') cross ,'m²' + write(*,'(32x,15(''-''))') + write(*,'('' Mean free path : '',f14.6,a2)') mfpath, ' m' + write(*,'('' Calculated collisions : '',f14.6)') calc_collisions !int(lchamb/mfpath) + write(*,'(32x,15(''=''))') + write(*,'('' Number of collisions varied : '',i7)' ) collisions !int(lchamb/mfpath) + write(*,*) ' ' + write(*,'(32x,15(''-''))') + + if (MinPot > 0 .and.E_COM/evtoau < MinPot)then + scale_MinPot = MinPot / beta + W = mfpath * scale_MinPot + vScale = sqrt((2*W)/summass) + write(*,*) 'scale MinPot :',scale_MinPot , 'au' + write(*,*) 'scale MinPot eV:',scale_MinPot /evtoau , 'eV' + write(*,*) 'scale :',vScale/evtoau , 'eV' + write(*,*) 'scale :',vScale/mstoau , 'm/s' + vScale = abs(vScale-(velo_cm*mstoau)) + write(*,*) 'scale diff :',vScale/mstoau , 'm/s' + write(*,*) ' ' + endif + endif + + if (ConstVelo .and. icoll > 1)then + W = sqrt(2*E_Scale/summass) !take the FIRST energy + W = W - (velo_cm*mstoau) + write(*,*) 'W scale m/s',velo_cm+ W/mstoau + + if (W > 0)then + vScale= W + write(*,*) 'Scale Velocity!' + endif + + + write(*,*) ' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*) ' ATTENTION: Velocity scaled towards constant Velocity' + write(*,*) ' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + endif + write(*,*) ' ' + + write(*,*) '============================ ' + write(*,*) 'Starting Collision Dynamics: ' + write(*,*) '============================ ' + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Argon placement and initial velocity determination + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + call cofmass(nuc,mass,xyz,cm) + + + !if (icoll == 1)then + ! call random_number(a) + ! call random_number(b) + ! call random_number(c) + !endif + call random_number(d) + call random_number(f) + call random_number(g) + call random_number(lmin) ! Pos/Neg radomizer + call random_number(lpos) ! Pos/Neg radomizer + + !! Randomize the xyz direction in which the molecule is accelerated to ensure different collision angles + ! a=0 + ! b=0 + ! c=1 ! set to z-axis, because Euler-rotation should account for collision angles + !! write(*,*) xyz + !if (a >= b.and.a >= c)then + ! a=1 + ! b=0 + ! c=0 + ! g=0 + ! ! Random d,f + ! if(lmin < 0.5)f= (f * -1.0d0) + ! if(lpos < 0.5)d= (d * -1.0d0) + ! write(*,*) 'X-Axis' + !elseif(b >= a.and.b >= c)then + ! a=0 + ! b=1 + ! c=0 + ! f=0 + ! ! Random d,g + ! if(lmin < 0.5)d= (d * -1.0d0) + ! if(lpos < 0.5)g= (g * -1.0d0) + ! write(*,*) 'Y-Axis' + !elseif(c >= a.and.c >= b)then + ! a=0 + ! b=0 + ! c=1 + ! d=0 + ! ! Random f,g + ! if(lmin < 0.5)f= (f * -1.0d0) + ! if(lpos < 0.5)g= (g * -1.0d0) + ! write(*,*) 'Z-Axis' + + !Vary the collision angle depending on the maximum radius of the molecule + lowestx = huge(0.0d0) + lowesty = huge(0.0d0) + highestx = -huge(0.0d0) + highesty = -huge(0.0d0) + do i=1,nuc + lowx = xyz(1,i) + lowy = xyz(2,i) + highx = xyz(1,i) + highy = xyz(2,i) + if(lowx < lowestx)lowestx=lowx + if(highx > highestx)highestx=highx + if(lowy < lowesty)lowesty=lowy + if(highy > highesty)highesty=highy + enddo + + + if(lmin < 0.5)then + diff1 = (lowesty ) * f + else + diff1 = (highesty )* f + endif + if(lpos < 0.5)then + diff2 = (lowestx )* g + else + diff2 = highestx * g + endif + + if (g > 0.85)f = f*0.5 !reduce the amount of x-axis if y is very large + if (f > 0.85)g = g*0.5 + !endif + + + + if(icoll == 1)then + ! Set the initial direction of the hit depending on the axis-of-flight + xyz_start(1) = cm(1) !+ start_dist * a + xyz_start(2) = cm(2) ! + start_dist * b + xyz_start(3) = cm(3) + start_dist + + direc(:) = xyz_start(:) + + !change direc to unity vector + do i = 1,3 + direc(i) = (direc(i)/(sqrt(direc(1)**2+direc(2)**2+direc(3)**2))) + end do + + + ! write(*,*) 'Radius', rtot/aatoau + ! Set the collision gas atom away from the COM by random factors depending on the axis-of-flight + xyzAr(1) = xyz_start(1) + diff2 *0.8 !(g * rtot)*0.6 + xyzAr(2) = xyz_start(2) + diff1 *0.8 !(f * rtot)*0.6 + xyzAr(3) = xyz_start(3) !+ !(d * rtot)*0.6 + ! write(*,*) 'Ar XYZ', xyzAr/aatoau + ! write(*,*) 'randoms g=x', g + ! write(*,*) 'randoms f=y', f + ! write(*,*) 'randoms d=z', d + + scale_velo = (direc * fasti) + + else + ! Make collision distance dependend on mol. velo. +! start_dist = velo_cm * mstoau + + ! Re-initialize the coordinates + xyz(1,:) = xyz(1,:)-cm(1) + xyz(2,:) = xyz(2,:)-cm(2) + xyz(3,:) = xyz(3,:)-cm(3) + ! Set the collision gas atom away from the COM by random factors depending on the axis-of-flight + xyzAr(1) = cm(1) + (direc(1)*start_dist) +diff2 *0.7 !(g * rtot)*0.90 + xyzAr(2) = cm(2) + (direc(2)*start_dist) +diff1 *0.7 !(f * rtot)*0.90 + xyzAr(3) = cm(3) + (direc(3)*start_dist) !+ (d * rtot)*0.90 + ! xyzAr(:) = cm(:) + direc * start_dist + scale_velo = 0 + endif + + + ! Scale velocities for fragmentation product + if (icoll > 1 .and. vScale > 0)then + if (MinPot > 0 .or. ConstVelo)then + scale_velo=vScale * direc !*mstoau + else + scale_velo=vScale * mstoau + endif + + endif + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + old_cm(:) = cm(:) + + call cofmass(nuc,mass,xyz,cm) + + ! Set the molecule, atom, grads and velos + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + do i=1,nuc + velo0(1:3,i) = velo(1:3,i) + scale_velo + enddo + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + xyz0(1:3,1:nuc) = xyz(1:3,1:nuc) + grad0(1:3,1:nuc) = grad(1:3,1:nuc) + mass0(1:nuc) = mass(1:nuc) + iat0(1:nuc) = iat(1:nuc) + + xyz0(1:3,nuc0) = xyzAr(1:3) + velo0(1:3,nuc0) = 0.0d0 + grad0(1:3,nuc0) = 0.0d0 + mass0(nuc0) = gas%mIatom + iat0(nuc0) = gas%IndAtom + + if ( gas%Iatom == 6 ) then !N2 collision gas + xyz0(1:2,nuc0-1) = xyzAr(1:2) + xyz0(3,nuc0-1) = xyzAr(3)+ 1.09 * aatoau + velo0(1:3,nuc0-1) = 0.0d0 + grad0(1:3,nuc0-1) = 0.0d0 + mass0(nuc0-1) = gas%mIatom + iat0(nuc0-1) = gas%IndAtom + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Initialize the QM code + !It is done within cid.f90 - to avoid declaring all variables inside main + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +! if (lgbsa)then +! write(*,*) 'Solvation model switched on!' +! ! call ekinet(nuc0,velo0,mass0,edum,t) +! call init_gbsa(nuc0,iat0,solvent,gsolvstate,T_GBSA) +! endif + + spin = 0 + call iniqm(nuc0,xyz0,iat0,mchrg,spin,etemp,edum,iniok,ECP) + if(.not.iniok) then + iniok=.false. + call iniqm(nuc0,xyz0,iat0,mchrg,spin,etemp,edum,iniok,ECP) + if(.not.iniok)then + + write(*,*) 'Attention:' + write(*,*) '--------------------------------------------' + write(*,*) 'There was a problem with the QC code ' + write(*,*) 'initialization.' + write(*,*) '--------------------------------------------' + stopcid = .True. + stop 'E X I T - because of failure' + endif + endif + + + !Initialize the Epot and forces + call egrad(.True.,nuc0,xyz0,iat0,mchrg,spin,etemp,E,grad0, & + achrg0,aspin0,ECP,gradfail) + + + write(*,'('' step time [fs]'',4x,''Epot'',7x,''Ekin'',7x, & + & ''Etot'',6x,''eTemp'',4x,''Avg. Temp.'')') + screen_dump = 0 + coord_dump = 0 + distance_dump = 0 + xyzavg_dump = 0 + nstp = 0 + Tav = 0.0d0 + m = 0 + xtra = 0 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! MD loops + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Calculate the distance between COM and Ar atom; set lowest distance as + !criteri for rest calculations + + call cofmass(nuc,mass,xyz,cm) + call distArCOM(nuc0,xyz0,cm,new_dist) + call minmaxCOM(new_dist,highestCOM,lowestCOM) + + lowestCOM = new_dist + distcrit = 1.05d0 * lowestCOM !say at which point the sim ends (by distance) + + do i=1,ntot + ! increase the step coutners + ttime = ttime + tstp/fstoau + screen_dump = screen_dump + 1 ! counter for screen dump + coord_dump = coord_dump + 1 ! counter for coord dump + distance_dump = distance_dump + 1 ! counter for distance criterion + xyzavg_dump = xyzavg_dump + 1 ! counter for average xyz structure + + ! Do the leap frog step + call leapfrog(nuc0,grad0,mass0,tstp,xyz0,velo0,ke,nstp) + + ! Calculate Grad for entire system + call egrad(.False.,nuc0,xyz0,iat0,mchrg,spin,etemp,E,grad0,achrg0,aspin0,ECP,gradfail) + + if (gradfail)then !If 'grad seems to be bogus!' in egrad + stopcid=.true. + exit + endif + + ! Calculate center-of-mass + call cofmass(nuc,mass0(:nuc),xyz0(:,:nuc),cm) + + diff_cm(:) = cm(:) - old_cm(:) + cm_out = sqrt(diff_cm(1)**2 + diff_cm(2)**2 + diff_cm(3)**2) + old_cm(:) = cm(:) + + ! compute new velocity and convert to m/s + if (i /= 1)then + new_velo = (cm_out / tstp ) / mstoau + else !i.e. in the first step: + new_velo = 0 + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Calculate different energies/temperatures + call ekinet(nuc,velo0(:,:nuc),mass0(:nuc),Ekin,T) + + E_kin = 0.5 * summass * ((new_velo*mstoau)**2) + E_kin_diff = Ekin - E_kin + + new_temp = (2*E_kin_diff) / (3 * kB * nuc) + if (i == 1) new_temp = tinit + Tav = Tav + new_temp + + m = m + 1 + avgT = Tav / m + + !set collision energy (eV) + E_COM = (beta * E_kin)/evtoau + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! increase number of steps to allow longer collision MD if fragmentation occured + call fragment_structure(nuc,iat0(:nuc),xyz0(:,:nuc),3.0d0,1,0,list) + call fragmass(nuc,iat0(:nuc),list,mass0(:nuc),imass(:nuc),nfrag,fragm,fragf,fragat) + if (nfrag > 1) then +! call intenergy(nuc,list,mass0(:nuc),velo0(:,:nuc),nfrag,fragT,E_int) + xstps=.true. + endif + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! D U M P s + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !DUMP coordinates to CID.xyz and DUMP text to screen + + if (coord_dump == dumpcoord .or. i == 1)then + coord_dump = 0 + write(724,*) nuc0 + write(724,*) 'E=',ke+E + do ind = 1,nuc0 + write(724,*) trim(toSymbol(iat0(ind))) & + ,' ',xyz0(1,ind) * autoaa & + ,' ',xyz0(2,ind) * autoaa & + ,' ',xyz0(3,ind) * autoaa + end do + if (i == 1)coord_dump=1 + end if + + ! Screen dump + if (screen_dump == dumpscreen)then + screen_dump = 0 + + write(*,'(i7,f8.0,3x,F11.4,2x,F8.4,F11.4,2x,F8.0,F12.3)') & + & nstp,ttime,E/evtoau,ke/evtoau,E+ke/evtoau,etemp,avgT + end if + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! WORK IN PROGRESS + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if (xyzavg_dump == dumpxyz) then + xyzavg_dump = 0 + avxyz =0 + ! hier muss ich die average xyz coords rausfinden + end if + + do j = 1, nuc + avxyz(1,j) = avxyz(1,j) + (xyz(1,j)) ! - diff_cm(1)) + avxyz(2,j) = avxyz(2,j) + (xyz(2,j)) ! - diff_cm(2)) + avxyz(3,j) = avxyz(3,j) + (xyz(3,j)) ! - diff_cm(3)) + enddo + !!! CID muss angepasst werden, die rotationsgeschwindigkeit der einzelnen + !!! atome von den xyz coords abzeihen um average xyz zu bekommen + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Check whether to STOP the CID module + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if (distance_dump == dumpdist)then ! every 10 steps (=dumpdist) + distance_dump = 0 + + ! Calculate the new velocity + + !1.Stop MD loop if shortest distance between Ar and molecule is more + ! than initial dist or if after impact a certain time has passed + call cofmass(nuc,mass0(:nuc),xyz0(:,:nuc),cm) + call distArCOM(nuc0,xyz0,cm,new_dist) + call minmaxCOM(new_dist,highestCOM,lowestCOM) + + if (lowestCOM < new_dist)then + step_counter = step_counter + 1 + else + step_counter = 0 + endif + + if (step_counter == 10)then !100 steps (see dumpdist) + write(*,*) + write(*,'(''COLLISION after '',i6,a6)') nstp,' steps' + + tstp_count = nstp + nint(800.0_wp * (0.5_wp / (tstp/fstoau))) + + write(*,'(''STOP after '',i6,a6)') tstp_count,' steps' + write(*,*) + Tav = 0 !Start counting again to ensure only the + m = 0 !temp after the coll. is taken + endif + + if (xstps.and.step_counter == 50)then !500 steps (we need some time after frag) + xtra = 600 !should be made dependend on the velocity of fragment + + write(*,'('' FRAGMENTATION occured!'')') + write(*,'('' Do '',i3,a12)') xtra, ' extra steps' + endif + + ! Stop if either the dist-criterion... + if (lowestCOM > distcrit)then + stopcid = .False. + write(*,*) 'The collision MD finished in',nstp,' steps' + write(*,*) 'Collision MD finished due to DISTANCE!' + ! write(*,*) '' + ! write(*,*) 'The LAB velocity:', new_velo, 'm/s' + velo_diff = velo_cm - new_velo + tstp_count = 0 + exit + endif + + ! ...or the step-criterion is fullfilled + if (nstp == tstp_count+xtra)then ! 800 Steps + xtra Steps + stopcid = .False. + write(*,*) 'Collision MD finished due to STEPS!' + write(*,*) '' + velo_diff = velo_cm - new_velo + E_kin = (0.5_wp * summass * ((new_velo)**2)) !/ evtoau + !write(*,*) '' + !write(*,*) 'Velo Difference' , velo_diff + !write(*,*) 'Velocity now :', new_velo, 'm/s' + !write(*,*) '' + tstp_count = 0 + exit + endif + endif + + + !2.Stop simulation because the max nsteps are reached. + if (i == ntot)then + write(*,*) 'Attention:' + write(*,*) '-----------------------------------------------' + write(*,*) 'Maximum number of steps has been reached, but ' + write(*,*) 'probably no collision occured. ' + write(*,*) '-----------------------------------------------' + stopcid = .False. + endif + + + end do + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Save new coordinates and velocities + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if (ConstVelo .and. velo_diff /= 0)then + normalize_velo = velo_diff * mstoau + write(*,*) 'Velocity increased by ', normalize_velo/mstoau, 'm/s' + endif + + call ekinet(nuc,velo0(:,:nuc),mass0(:nuc),Ekin,T) + + E_kin = 0.5 * summass * ((new_velo*mstoau)**2) + +! e_int0 = avgT*(0.5*3*nuc*kB) + + + write(*,'(50(''#''))') + write(*,*) 'Energetics after collision: ' + write(*,*) + + if (nfrag > 1)then + do j = 1, nfrag + call intenergy(nuc,list,mass0(:nuc),velo0(:,:nuc),nfrag,fragT,E_int) + write(*,'('' Internal Energy fragment #'',i2,'' : '',f14.6,a3)') j,E_int(j), ' eV' + write(*,'('' Internal Temp fragment #'',i2,'' : '',f14.6,a3)') j,fragT(j), ' eV' + enddo + else + call intenergy(nuc,list,mass0(:nuc),velo0(:,:nuc),nfrag,fragT,E_int) + write(*,'('' Internal Energy : '',f14.6,a3)')E_int(1), ' eV' + write(*,'('' Internal Temp : '',f14.6,a3)')fragT(1), ' eV' + endif + write(*,'('' Kinetic Energy (COM) : '',f14.6,a3)') E_COM ,' eV' + write(*,'(50(''#''))') + write(*,*) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + + !Finish due to fragmentation in CID module + write(*,*) 'E X I T - the CID module is finished' + write(*,*) '' + xyz (1:3,1:nuc) = xyz0 (1:3,1:nuc) + axyz (1:3,1:nuc) = avxyz (1:3,1:nuc) / dumpxyz + velo(1:3,1:nuc) = velo0(1:3,1:nuc) + grad(1:3,1:nuc) = grad0(1:3,1:nuc) + achrg(1:nuc) = achrg0(1:nuc) + velo_cm = new_velo + deallocate(xyz0,velo0,grad0,mass0,iat0,achrg0,aspin0) + + close(724) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!! Routines + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + !Calculates center of mass and returns it in variable cm + subroutine cofmass(nuc,mass,xyz,cm) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: i, nuc + + real(wp) :: totmass + real(wp),intent(in) :: xyz(3,nuc), mass(nuc) + real(wp),intent(out) :: cm(3) + + + totmass = 0.0d0 + cm = 0.0d0 + do i = 1,nuc + cm(1) = cm(1) + mass(i) * xyz(1,i) + cm(2) = cm(2) + mass(i) * xyz(2,i) + cm(3) = cm(3) + mass(i) * xyz(3,i) + totmass = totmass + mass(i) + end do + cm(1) = cm(1) / totmass + cm(2) = cm(2) / totmass + cm(3) = cm(3) / totmass + end subroutine + + + !############################################################################ + !Distance coll atom to COM - N2 doesnt matter + + subroutine distArCOM(nuc0,xyz0,cm,new_dist) + use xtb_mctc_accuracy, only: wp + implicit none + integer :: j + integer :: nuc0 + real(wp), intent(in) :: xyz0(3,nuc0),cm(3) + real(wp) :: dist(3) + real(wp),intent(out) :: new_dist + + do j=1,3 + dist(j) = xyz0(j,nuc0) - cm(j) + enddo + + new_dist = sqrt(dist(1)**2 + dist(2)**2 + dist(3)**2) + + end subroutine + !############################################################################ + + !Calculate the + subroutine minmaxCOM(new_dist,highestCOM,lowestCOM) + use xtb_mctc_accuracy, only: wp + implicit none + + real(wp) :: new_dist + real(wp) :: lowestCOM,highestCOM + + if (new_dist>highestCOM) then + highestCOM = new_dist + endif + if (new_dist rtot) rtot = mol_rad + enddo + + ! Calculate radii in meters + r_atom = (gas%rIatom/aatoau) * 1E-10 ! m + r_mol = (rtot /aatoau) * 1E-10 ! m + + !write(*,*) 'R TOT', rtot + !write(*,*) 'Radius Molecule', r_mol + + ! calculate collisional cross section and mean free path + cross = pi * ((r_mol + r_atom)**2) + mfpath = (kB_J * cell%TGas) / (cross * cell%PGas) + + calc_collisions = cell%lchamb/mfpath + + end subroutine + diff --git a/src/cidcommon.f90 b/src/cidcommon.f90 new file mode 100644 index 0000000..905e280 --- /dev/null +++ b/src/cidcommon.f90 @@ -0,0 +1,26 @@ +module cidcommon + use xtb_mctc_accuracy, only: wp + implicit none + + public :: cell_settings + + type :: cell_settings + real(wp) :: TGas + real(wp) :: PGas + real(wp) :: lchamb + end type + + + type :: gas_parameters + integer :: IndAtom + integer :: Iatom + real(wp) :: mIatom + real(wp) :: rIatom + end type + + + type(cell_settings) :: cell + type(gas_parameters) :: gas + +end module cidcommon + diff --git a/src/common1.f90 b/src/common1.f90 new file mode 100644 index 0000000..0960c98 --- /dev/null +++ b/src/common1.f90 @@ -0,0 +1,32 @@ +module common1 + use xtb_mctc_accuracy, only: wp + implicit none + + !!!!!!!!!!!!!!!!!!!!!!! + integer :: shell + integer :: bas + integer :: grid + integer :: func + integer :: method + integer :: gfnver + integer :: prog + integer :: qcmem + integer :: ihamilt + + real(wp) :: a1,a2,s8 + real(wp) :: ax + real(wp) :: ieetemp + real(wp) :: cab(100,100) + real(wp) :: alpc + real(wp) :: ipshift,eashift + + logical :: gcp + logical :: hhmod + logical :: tbcorr + logical :: tun + logical :: noconv + logical :: slowconv + logical :: XTBMO + !!!!!!!!!!!!!!!!!!!!!!!!! + +end module common1 diff --git a/src/copyc6.f90 b/src/copyc6.f90 new file mode 100644 index 0000000..7307774 --- /dev/null +++ b/src/copyc6.f90 @@ -0,0 +1,268 @@ +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! copy from machine generated data statements inside pars.f +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + +subroutine copyc6 + use d3common + implicit none + + integer nlines + integer iat,jat,iadr,jadr,nn,kk + include 'pars.fh' + +! define r2r4 an rcov at this point + + call setr2r4(r2r4) + call setrcov(rcov) + + c6ab=-1 + mxc=0 +! process all entries in pars.f + kk=1 + do nn=1,nlines + iat=int(pars(kk+1)) + jat=int(pars(kk+2)) + call limit(iat,jat,iadr,jadr) + mxc(iat)=max(mxc(iat),iadr) + mxc(jat)=max(mxc(jat),jadr) + + c6ab(iat,jat,iadr,jadr,1)=pars(kk) + c6ab(iat,jat,iadr,jadr,2)=pars(kk+3) + c6ab(iat,jat,iadr,jadr,3)=pars(kk+4) + + c6ab(jat,iat,jadr,iadr,1)=pars(kk) + c6ab(jat,iat,jadr,iadr,2)=pars(kk+4) + c6ab(jat,iat,jadr,iadr,3)=pars(kk+3) + kk=(nn*5)+1 + enddo + +end subroutine copyc6 + + +subroutine limit(iat,jat,iadr,jadr) + implicit none + integer iat,jat,iadr,jadr,i + iadr=1 + jadr=1 + i=100 +10 if(iat.gt.100) then + iat=iat-100 + iadr=iadr+1 + goto 10 + endif + + i=100 +20 if(jat.gt.100) then + jat=jat-100 + jadr=jadr+1 + goto 20 + endif + +end subroutine limit + +subroutine setrcov(rcov) + use xtb_mctc_accuracy, only: wp + real(wp) :: rcov(94) + + rcov( 1 )= 0.80628308_wp + rcov( 2 )= 1.15903197_wp + rcov( 3 )= 3.02356173_wp + rcov( 4 )= 2.36845659_wp + rcov( 5 )= 1.94011865_wp + rcov( 6 )= 1.88972601_wp + rcov( 7 )= 1.78894056_wp + rcov( 8 )= 1.58736983_wp + rcov( 9 )= 1.61256616_wp + rcov( 10 )= 1.68815527_wp + rcov( 11 )= 3.52748848_wp + rcov( 12 )= 3.14954334_wp + rcov( 13 )= 2.84718717_wp + rcov( 14 )= 2.62041997_wp + rcov( 15 )= 2.77159820_wp + rcov( 16 )= 2.57002732_wp + rcov( 17 )= 2.49443835_wp + rcov( 18 )= 2.41884923_wp + rcov( 19 )= 4.43455700_wp + rcov( 20 )= 3.88023730_wp + rcov( 21 )= 3.35111422_wp + rcov( 22 )= 3.07395437_wp + rcov( 23 )= 3.04875805_wp + rcov( 24 )= 2.77159820_wp + rcov( 25 )= 2.69600923_wp + rcov( 26 )= 2.62041997_wp + rcov( 27 )= 2.51963467_wp + rcov( 28 )= 2.49443835_wp + rcov( 29 )= 2.54483100_wp + rcov( 30 )= 2.74640188_wp + rcov( 31 )= 2.82199085_wp + rcov( 32 )= 2.74640188_wp + rcov( 33 )= 2.89757982_wp + rcov( 34 )= 2.77159820_wp + rcov( 35 )= 2.87238349_wp + rcov( 36 )= 2.94797246_wp + rcov( 37 )= 4.76210950_wp + rcov( 38 )= 4.20778980_wp + rcov( 39 )= 3.70386304_wp + rcov( 40 )= 3.50229216_wp + rcov( 41 )= 3.32591790_wp + rcov( 42 )= 3.12434702_wp + rcov( 43 )= 2.89757982_wp + rcov( 44 )= 2.84718717_wp + rcov( 45 )= 2.84718717_wp + rcov( 46 )= 2.72120556_wp + rcov( 47 )= 2.89757982_wp + rcov( 48 )= 3.09915070_wp + rcov( 49 )= 3.22513231_wp + rcov( 50 )= 3.17473967_wp + rcov( 51 )= 3.17473967_wp + rcov( 52 )= 3.09915070_wp + rcov( 53 )= 3.32591790_wp + rcov( 54 )= 3.30072128_wp + rcov( 55 )= 5.26603625_wp + rcov( 56 )= 4.43455700_wp + rcov( 57 )= 4.08180818_wp + rcov( 58 )= 3.70386304_wp + rcov( 59 )= 3.98102289_wp + rcov( 60 )= 3.95582657_wp + rcov( 61 )= 3.93062995_wp + rcov( 62 )= 3.90543362_wp + rcov( 63 )= 3.80464833_wp + rcov( 64 )= 3.82984466_wp + rcov( 65 )= 3.80464833_wp + rcov( 66 )= 3.77945201_wp + rcov( 67 )= 3.75425569_wp + rcov( 68 )= 3.75425569_wp + rcov( 69 )= 3.72905937_wp + rcov( 70 )= 3.85504098_wp + rcov( 71 )= 3.67866672_wp + rcov( 72 )= 3.45189952_wp + rcov( 73 )= 3.30072128_wp + rcov( 74 )= 3.09915070_wp + rcov( 75 )= 2.97316878_wp + rcov( 76 )= 2.92277614_wp + rcov( 77 )= 2.79679452_wp + rcov( 78 )= 2.82199085_wp + rcov( 79 )= 2.84718717_wp + rcov( 80 )= 3.32591790_wp + rcov( 81 )= 3.27552496_wp + rcov( 82 )= 3.27552496_wp + rcov( 83 )= 3.42670319_wp + rcov( 84 )= 3.30072128_wp + rcov( 85 )= 3.47709584_wp + rcov( 86 )= 3.57788113_wp + rcov( 87 )= 5.06446567_wp + rcov( 88 )= 4.56053862_wp + rcov( 89 )= 4.20778980_wp + rcov( 90 )= 3.98102289_wp + rcov( 91 )= 3.82984466_wp + rcov( 92 )= 3.85504098_wp + rcov( 93 )= 3.88023730_wp + rcov( 94 )= 3.90543362_wp + + return + +end subroutine setrcov + +subroutine setr2r4(r2r4) + use xtb_mctc_accuracy, only: wp + real(wp) :: r2r4(94) + + r2r4( 1 )= 2.00734898_wp + r2r4( 2 )= 1.56637132_wp + r2r4( 3 )= 5.01986934_wp + r2r4( 4 )= 3.85379032_wp + r2r4( 5 )= 3.64446594_wp + r2r4( 6 )= 3.10492822_wp + r2r4( 7 )= 2.71175247_wp + r2r4( 8 )= 2.59361680_wp + r2r4( 9 )= 2.38825250_wp + r2r4( 10 )= 2.21522516_wp + r2r4( 11 )= 6.58585536_wp + r2r4( 12 )= 5.46295967_wp + r2r4( 13 )= 5.65216669_wp + r2r4( 14 )= 4.88284902_wp + r2r4( 15 )= 4.29727576_wp + r2r4( 16 )= 4.04108902_wp + r2r4( 17 )= 3.72932356_wp + r2r4( 18 )= 3.44677275_wp + r2r4( 19 )= 7.97762753_wp + r2r4( 20 )= 7.07623947_wp + r2r4( 21 )= 6.60844053_wp + r2r4( 22 )= 6.28791364_wp + r2r4( 23 )= 6.07728703_wp + r2r4( 24 )= 5.54643096_wp + r2r4( 25 )= 5.80491167_wp + r2r4( 26 )= 5.58415602_wp + r2r4( 27 )= 5.41374528_wp + r2r4( 28 )= 5.28497229_wp + r2r4( 29 )= 5.22592821_wp + r2r4( 30 )= 5.09817141_wp + r2r4( 31 )= 6.12149689_wp + r2r4( 32 )= 5.54083734_wp + r2r4( 33 )= 5.06696878_wp + r2r4( 34 )= 4.87005108_wp + r2r4( 35 )= 4.59089647_wp + r2r4( 36 )= 4.31176304_wp + r2r4( 37 )= 9.55461698_wp + r2r4( 38 )= 8.67396077_wp + r2r4( 39 )= 7.97210197_wp + r2r4( 40 )= 7.43439917_wp + r2r4( 41 )= 6.58711862_wp + r2r4( 42 )= 6.19536215_wp + r2r4( 43 )= 6.01517290_wp + r2r4( 44 )= 5.81623410_wp + r2r4( 45 )= 5.65710424_wp + r2r4( 46 )= 5.52640661_wp + r2r4( 47 )= 5.44263305_wp + r2r4( 48 )= 5.58285373_wp + r2r4( 49 )= 7.02081898_wp + r2r4( 50 )= 6.46815523_wp + r2r4( 51 )= 5.98089120_wp + r2r4( 52 )= 5.81686657_wp + r2r4( 53 )= 5.53321815_wp + r2r4( 54 )= 5.25477007_wp + r2r4( 55 )= 11.02204549_wp + r2r4( 56 )= 10.15679528_wp + r2r4( 57 )= 9.35167836_wp + r2r4( 58 )= 9.06926079_wp + r2r4( 59 )= 8.97241155_wp + r2r4( 60 )= 8.90092807_wp + r2r4( 61 )= 8.85984840_wp + r2r4( 62 )= 8.81736827_wp + r2r4( 63 )= 8.79317710_wp + r2r4( 64 )= 7.89969626_wp + r2r4( 65 )= 8.80588454_wp + r2r4( 66 )= 8.42439218_wp + r2r4( 67 )= 8.54289262_wp + r2r4( 68 )= 8.47583370_wp + r2r4( 69 )= 8.45090888_wp + r2r4( 70 )= 8.47339339_wp + r2r4( 71 )= 7.83525634_wp + r2r4( 72 )= 8.20702843_wp + r2r4( 73 )= 7.70559063_wp + r2r4( 74 )= 7.32755997_wp + r2r4( 75 )= 7.03887381_wp + r2r4( 76 )= 6.68978720_wp + r2r4( 77 )= 6.05450052_wp + r2r4( 78 )= 5.88752022_wp + r2r4( 79 )= 5.70661499_wp + r2r4( 80 )= 5.78450695_wp + r2r4( 81 )= 7.79780729_wp + r2r4( 82 )= 7.26443867_wp + r2r4( 83 )= 6.78151984_wp + r2r4( 84 )= 6.67883169_wp + r2r4( 85 )= 6.39024318_wp + r2r4( 86 )= 6.09527958_wp + r2r4( 87 )= 11.79156076_wp + r2r4( 88 )= 11.10997644_wp + r2r4( 89 )= 9.51377795_wp + r2r4( 90 )= 8.67197068_wp + r2r4( 91 )= 8.77140725_wp + r2r4( 92 )= 8.65402716_wp + r2r4( 93 )= 8.53923501_wp + r2r4( 94 )= 8.85024712_wp + + return + +end subroutine setr2r4 + diff --git a/src/covalent_radii.f90 b/src/covalent_radii.f90 new file mode 100644 index 0000000..1a13061 --- /dev/null +++ b/src/covalent_radii.f90 @@ -0,0 +1,116 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +module covalent_radii + use xtb_mctc_accuracy, only : wp + use xtb_mctc_convert + implicit none + + integer, private, parameter :: max_elem = 118 + + !> covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, + ! 188-197), values for metals decreased by 10 % + real(wp),parameter :: covalent_radius_2009(max_elem) = aatoau * [ & + & 0.32_wp,0.46_wp, & ! H,He + & 1.20_wp,0.94_wp,0.77_wp,0.75_wp,0.71_wp,0.63_wp,0.64_wp,0.67_wp, & ! Li-Ne + & 1.40_wp,1.25_wp,1.13_wp,1.04_wp,1.10_wp,1.02_wp,0.99_wp,0.96_wp, & ! Na-Ar + & 1.76_wp,1.54_wp, & ! K,Ca + & 1.33_wp,1.22_wp,1.21_wp,1.10_wp,1.07_wp, & ! Sc- + & 1.04_wp,1.00_wp,0.99_wp,1.01_wp,1.09_wp, & ! -Zn + & 1.12_wp,1.09_wp,1.15_wp,1.10_wp,1.14_wp,1.17_wp, & ! Ga-Kr + & 1.89_wp,1.67_wp, & ! Rb,Sr + & 1.47_wp,1.39_wp,1.32_wp,1.24_wp,1.15_wp, & ! Y- + & 1.13_wp,1.13_wp,1.08_wp,1.15_wp,1.23_wp, & ! -Cd + & 1.28_wp,1.26_wp,1.26_wp,1.23_wp,1.32_wp,1.31_wp, & ! In-Xe + & 2.09_wp,1.76_wp, & ! Cs,Ba + & 1.62_wp,1.47_wp,1.58_wp,1.57_wp,1.56_wp,1.55_wp,1.51_wp, & ! La-Eu + & 1.52_wp,1.51_wp,1.50_wp,1.49_wp,1.49_wp,1.48_wp,1.53_wp, & ! Gd-Yb + & 1.46_wp,1.37_wp,1.31_wp,1.23_wp,1.18_wp, & ! Lu- + & 1.16_wp,1.11_wp,1.12_wp,1.13_wp,1.32_wp, & ! -Hg + & 1.30_wp,1.30_wp,1.36_wp,1.31_wp,1.38_wp,1.42_wp, & ! Tl-Rn + & 2.01_wp,1.81_wp, & ! Fr,Ra + & 1.67_wp,1.58_wp,1.52_wp,1.53_wp,1.54_wp,1.55_wp,1.49_wp, & ! Ac-Am + & 1.49_wp,1.51_wp,1.51_wp,1.48_wp,1.50_wp,1.56_wp,1.58_wp, & ! Cm-No + & 1.45_wp,1.41_wp,1.34_wp,1.29_wp,1.27_wp, & ! Lr- + & 1.21_wp,1.16_wp,1.15_wp,1.09_wp,1.22_wp, & ! -Cn + & 1.36_wp,1.43_wp,1.46_wp,1.58_wp,1.48_wp,1.57_wp ] ! Nh-Og + +! based on "Atomic Radii of the Elements," M. Mantina, R. Valero, +! C. J. Cramer, and D. G. Truhlar, +! in CRC Handbook of Chemistry and Physics, 91st Edition (2010-2011), +! edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pages 9-49-9-50; +! corrected Nov. 17, 2010 for the 92nd edition. + real(wp), parameter :: covalent_radius_2010(max_elem) = aatoau * [ & + & 0.32_wp,0.37_wp, & ! H,He + & 1.30_wp,0.99_wp,0.84_wp,0.75_wp,0.71_wp,0.64_wp,0.60_wp,0.62_wp, & ! Li-Ne + & 1.60_wp,1.40_wp,1.24_wp,1.14_wp,1.09_wp,1.04_wp,1.00_wp,1.01_wp, & ! Na-Ar + & 2.00_wp,1.74_wp, & ! K,Ca + & 1.59_wp,1.48_wp,1.44_wp,1.30_wp,1.29_wp, & ! Sc- + & 1.24_wp,1.18_wp,1.17_wp,1.22_wp,1.20_wp, & ! -Zn + & 1.23_wp,1.20_wp,1.20_wp,1.18_wp,1.17_wp,1.16_wp, & ! Ga-Kr + & 2.15_wp,1.90_wp, & ! Rb,Sr + & 1.76_wp,1.64_wp,1.56_wp,1.46_wp,1.38_wp, & ! Y- + & 1.36_wp,1.34_wp,1.30_wp,1.36_wp,1.40_wp, & ! -Cd + & 1.42_wp,1.40_wp,1.40_wp,1.37_wp,1.36_wp,1.36_wp, & ! In-Xe + & 2.38_wp,2.06_wp, & ! Cs,Ba + & 1.94_wp,1.84_wp,1.90_wp,1.88_wp,1.86_wp,1.85_wp,1.83_wp, & ! La-Eu + & 1.82_wp,1.81_wp,1.80_wp,1.79_wp,1.77_wp,1.77_wp,1.78_wp, & ! Gd-Yb + & 1.74_wp,1.64_wp,1.58_wp,1.50_wp,1.41_wp, & ! Lu- + & 1.36_wp,1.32_wp,1.30_wp,1.30_wp,1.32_wp, & ! -Hg + & 1.44_wp,1.45_wp,1.50_wp,1.42_wp,1.48_wp,1.46_wp, & ! Tl-Rn + & 2.42_wp,2.11_wp, & ! Fr,Ra + & 2.01_wp,1.90_wp,1.84_wp,1.83_wp,1.80_wp,1.80_wp,& ! Ac-Pu + ! from covalent 2009 covalent radii, such that it is complete up to 118 + & 1.49_wp, & ! Am + & 1.49_wp,1.51_wp,1.51_wp,1.48_wp,1.50_wp,1.56_wp,1.58_wp, & ! Cm-No + & 1.45_wp,1.41_wp,1.34_wp,1.29_wp,1.27_wp, & ! Lr- + & 1.21_wp,1.16_wp,1.15_wp,1.09_wp,1.22_wp, & ! -Cn + & 1.36_wp,1.43_wp,1.46_wp,1.58_wp,1.48_wp,1.57_wp ] ! Nh-Og + + !> D3 covalent radii used to construct the coordination number + real(wp), parameter :: covalent_radius_d3(max_elem) = & + & 4.0_wp / 3.0_wp * covalent_radius_2009 + + ! Radius used in QCxMS (in au) + real(wp), parameter :: Rad(max_elem) = aatoau * [ & + & 0.32_wp,0.37_wp, & ! H,He + & 1.30_wp,0.99_wp,0.84_wp,0.75_wp,0.71_wp,0.64_wp,0.60_wp,0.62_wp, & ! Li-Ne + & 1.60_wp,1.40_wp,1.24_wp,1.14_wp,1.09_wp,1.04_wp,1.00_wp,1.01_wp, & ! Na-Ar + & 2.00_wp,1.74_wp, & ! K,Ca + & 1.59_wp,1.48_wp,1.44_wp,1.30_wp,1.29_wp, & ! Sc- + & 1.24_wp,1.18_wp,1.17_wp,1.22_wp,1.20_wp, & ! -Zn + & 1.23_wp,1.20_wp,1.20_wp,1.18_wp,1.17_wp,1.16_wp, & ! Ga-Kr + & 2.15_wp,1.90_wp, & ! Rb,Sr + & 1.76_wp,1.64_wp,1.56_wp,1.46_wp,1.38_wp, & ! Y- + & 1.36_wp,1.34_wp,1.30_wp,1.36_wp,1.40_wp, & ! -Cd + & 1.42_wp,1.40_wp,1.40_wp,1.37_wp,1.36_wp,1.36_wp, & ! In-Xe + & 2.38_wp,2.06_wp, & ! Cs,Ba + & 1.94_wp,1.84_wp,1.90_wp,1.88_wp,1.86_wp,1.85_wp,1.83_wp, & ! La-Eu + & 1.82_wp,1.81_wp,1.80_wp,1.79_wp,1.77_wp,1.77_wp,1.78_wp, & ! Gd-Yb + & 1.74_wp,1.64_wp,1.58_wp,1.50_wp,1.41_wp, & ! Lu- + & 1.36_wp,1.32_wp,1.30_wp,1.30_wp,1.32_wp, & ! -Hg + & 1.44_wp,1.45_wp,1.50_wp,1.42_wp,1.48_wp,1.46_wp, & ! Tl-Rn + & 2.42_wp,2.11_wp, & ! Fr,Ra + & 2.01_wp,1.90_wp,1.84_wp,1.83_wp,1.80_wp,1.80_wp,& ! Ac-Pu + ! from covalent 2009 covalent radii, such that it is complete up to 118 + & 1.49_wp, & ! Am + & 1.49_wp,1.51_wp,1.51_wp,1.48_wp,1.50_wp,1.56_wp,1.58_wp, & ! Cm-No + & 1.45_wp,1.41_wp,1.34_wp,1.29_wp,1.27_wp, & ! Lr- + & 1.21_wp,1.16_wp,1.15_wp,1.09_wp,1.22_wp, & ! -Cn + & 1.36_wp,1.43_wp,1.46_wp,1.58_wp,1.48_wp,1.57_wp ] ! Nh-Og + +end module covalent_radii diff --git a/src/d3common.f90 b/src/d3common.f90 new file mode 100644 index 0000000..3ac4ffd --- /dev/null +++ b/src/d3common.f90 @@ -0,0 +1,7 @@ +module d3common + use xtb_mctc_accuracy, only: wp + real(wp) :: rcov(94) + real(wp) :: r2r4(94) + real(wp) :: c6ab(94,94,5,5,3) + integer :: mxc(94) +end module d3common diff --git a/src/dftb.f90 b/src/dftb.f90 new file mode 100644 index 0000000..ca79738 --- /dev/null +++ b/src/dftb.f90 @@ -0,0 +1,317 @@ +! read DFTB+ E and forces/gradient +subroutine dftbgrad(nat,g,chrg,spin,edum) + use readcommon + use xtb_mctc_accuracy, only: wp +! use io_reader + + integer nat,j,nn + + real(wp) :: g(3,nat),xx(5),edum,chrg(nat),spin(nat) + + + chrg = 0 + spin = 0 + open(unit=33,file='detailed.out') +!10 read(33,'(a)',end=100)line + do + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + + if(index(line,'Total Mermin free energy:').ne.0)then + call readl(line,xx,nn) + edum =xx(1) + endif + + if(index(line,' Total Forces').ne.0)then + do j=1,nat + read(33,*)g(1,j),g(2,j),g(3,j) + enddo + exit + !goto 100 + endif + + if(index(line,'Net atomic charges').ne.0)then + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + do j=1,nat + ! read(33,'(a)',end=100)line + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + call readl(line,xx,nn) + chrg(j)=xx(nn) + spin(j)=0 + enddo + if (iocheck < 0) exit + endif + if(index(line,'Atom populations (up').ne.0)then + !read(33,'(a)',end=100)line + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + do j=1,nat + ! read(33,'(a)',end=100)line + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + call readl(line,xx,nn) + chrg(j)=xx(nn) + spin(j)=xx(nn) + enddo + if (iocheck < 0) exit + endif + if(index(line,'Atom populations (down').ne.0)then + !read(33,'(a)',end=100)line + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + do j=1,nat + ! read(33,'(a)',end=100)line + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + call readl(line,xx,nn) + chrg(j)=chrg(j)+xx(nn) + spin(j)=spin(j)-xx(nn) + enddo + if (iocheck < 0) exit + endif + enddo +! goto 10 +!100 continue + close(33) +! grad + g = - g + return +end + +subroutine dftbenergy(edum) + use xtb_mctc_accuracy, only: wp + use readcommon +! use io_reader + integer nn + real(wp) :: edum,xx(10) + edum = 0 + open(unit=33,file='detailed.out') +!10 read(33,'(a)',end=100)line + do + read(33,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + if (index(line,'Total Mermin').ne.0)then + call readl(line,xx,nn) + edum =xx(1) + exit + !goto 100 + endif + enddo +! goto 10 +!100 close(33) + close(33) +end + +subroutine dftbout(n,xyz,ic,chrg,isp,rest,etemp,conv) + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + use common1 + use qcxms_utility, only: getspin + implicit none + + integer :: idum(100),idum2(100),i,j,k,m,ich + integer :: chrg,n,ic(*),isp + + real(wp) :: xyz(3,*),etemp,conv + + character(len=80) :: s,p,a + + logical uhf + logical rest + + + if(isp.eq.0) call getspin(n,ic,chrg,isp) + + uhf=.false. + if(isp.gt.1.or.chrg.gt.0)uhf=.true. + + ich=143 + + open(unit=ich,file='dftb_in.hsd') + write(ich,'(''Geometry = GenFormat {'')') + write(ich,'(i4,'' C'')')n + idum = 0 + do i=1,n + idum(ic(i))=idum(ic(i))+1 + enddo + k=2 + m=0 + s=' ' + do i=1,100 + if(idum(i).ne.0)then + m=m+1 + idum2(i)=m + s(k:k+2)=toSymbol(i) + k=k+3 + endif + enddo + write(ich,'(A)')s + + do 200 i=1,n + write(ich,'(2i4,3F22.12)')& + &i,idum2(ic(i)),autoaa*xyz(1,i),autoaa*xyz(2,i),autoaa*xyz(3,i) +200 continue + + j=ich + write(j,*)'}' + write(j,*)'Options = {' + write(j,*)'CalculateForces = Yes' + write(j,*)'}' + + + write(j,*)'Hamiltonian = DFTB {' + if(etemp.gt.0)then + write(j,*)'Filling = Fermi {' + write(j,*)'Temperature [K] = ',idint(etemp),' }' + endif + write(j,*)'Charge = ',chrg + if(uhf)& + &write(j,'('' SpinPolarisation=Colinear{UnpairedElectrons ='',F4.1,& + & ''}'')')float(isp-1) + write(j,*)'SCC = Yes' + write(j,'(''SCCTolerance ='',E12.5)')conv + write(j,*)'ThirdOrderFull = Yes' + write(j,*)'DampXH = Yes' + write(j,*)'DampXHExponent = 4.20' + write(j,*)'HubbardDerivs {' +! value from M. Kubillus (SG, 10/13) +! use -0.07 for P and S in case of SCC problems + if(idum(1).ne.0)write(j,*)'H = -0.1857' + if(idum(5).ne.0)write(j,*)'B = -0.1450' + if(idum(6).ne.0)write(j,*)'C = -0.1492' + if(idum(7).ne.0)write(j,*)'N = -0.1535' + if(idum(8).ne.0)write(j,*)'O = -0.1575' + if(idum(9).ne.0)write(j,*) 'F = -0.1623' + if(idum(11).ne.0)write(j,*)'Na= -0.0350' + if(idum(12).ne.0)write(j,*)'Mg= -0.0200' + if(idum(15).ne.0)write(j,*)'P = -0.1400' + if(idum(16).ne.0)write(j,*)'S = -0.1100' + if(idum(17).ne.0)write(j,*)'CL = -0.0697' + if(idum(35).ne.0)write(j,*)'BR = -0.0573' + if(idum(53).ne.0)write(j,*)'I = -0.0433' + write(j,*)' }' + + if(rest)then + write(j,*)'ReadInitialCharges = yes' + else + write(j,*)'ReadInitialCharges = no' + endif + write(j,*)'MaxSCCIterations = 200' +! write(j,*)'Mixer=anderson{}' WORSE + write(j,*)'MaxAngularMomentum = {' + if(idum(1).ne.0) write(j,*)'H = "s"' + if(idum(5).ne.0) write(j,*)'B = "p"' + if(idum(6).ne.0) write(j,*)'C = "p"' + if(idum(7).ne.0) write(j,*)'N = "p"' + if(idum(8).ne.0) write(j,*)'O = "p"' + if(idum(9).ne.0) write(j,*)'F = "p"' + if(idum(15).ne.0)write(j,*)'P = "d"' + if(idum(16).ne.0)write(j,*)'S = "d"' + if(idum(17).ne.0)write(j,*)'CL= "d"' + if(idum(35).ne.0)write(j,*)'BR= "d"' + if(idum(53).ne.0)write(j,*)'I= "d"' + write(j,*)' }' + + + p='"/usr/local/dftb+/' + write(j,*)'SlaterKosterFiles = {' + + if(hhmod)then + if(idum(1).ne.0)write(j,*)'h-h =',trim(p),'hh-mod.spl"' + else + if(idum(1).ne.0)write(j,*)'h-h =',trim(p),'hh.spl"' + endif + + k=j + do i=1,54 + do j=1,i + if(i.eq.1.and.j.eq.1) cycle + if(i.eq.j) then + call splstr(p,i,i,a) + if(idum(i).gt.0)write(k,*) trim(a) + else + call splstr(p,i,j,a) + if(idum(i).gt.0.and.idum(j).gt.0)write(k,*) trim(a) + call splstr(p,j,i,a) + if(idum(i).gt.0.and.idum(j).gt.0)write(k,*) trim(a) + endif + enddo + enddo + + write(k,*)' }' + + if(uhf)then + write(k,*)'SpinConstants = {' + if(idum(1).ne.0) write(k,*)'H={ -0.072 }' + if(idum(6).ne.0) write(k,*)'C={ -0.031 -0.025 -0.025 -0.023 }' + if(idum(7).ne.0) write(k,*)'N={ -0.033 -0.027 -0.027 -0.026 }' + if(idum(8).ne.0) write(k,*)'O={ -0.035 -0.030 -0.030 -0.028 }' +!sg extrapolated or taken from CNOF + if(idum(9).ne.0) write(k,*)'F={ -0.037 -0.033 -0.033 -0.030 }' + if(idum(15).ne.0)write(k,*)& + &'P ={ -0.033 -0.027 -0.026 -0.026 0.0 0.0 0.0 0.0 0.0 }' + if(idum(16).ne.0)write(k,*)& + &'S ={ -0.035 -0.030 -0.030 -0.030 0.0 0.0 0.0 0.0 0.0 }' + if(idum(17).ne.0)write(k,*)& + &'CL={ -0.037 -0.033 -0.033 -0.030 0.0 0.0 0.0 0.0 0.0 }' + if(idum(35).ne.0)write(k,*)& + &'BR={ -0.037 -0.033 -0.033 -0.030 0.0 0.0 0.0 0.0 0.0 }' + if(idum(53).ne.0)write(k,*)& + &'I={ -0.037 -0.033 -0.033 -0.030 0.0 0.0 0.0 0.0 0.0 }' + write(k,*)' }' + endif + + write(ich,*)'}' + + close(ich) + return +end + +subroutine splstr(p,i,j,c) + use xtb_mctc_accuracy, only: wp + + integer :: i,j + + character(len=* ) :: p + character(len=80) :: a,b,c + CHARACTER(len=2 ) :: ELEMNT(107), aa,bb + + DATA ELEMNT/'h ','he',& + &'li','be','b ','c ','n ','o ','f ','ne',& + &'na','mg','al','si','p ','s ','cl','ar',& + &'k ','ca','sc','ti','v ','cr','mn','fe','co','ni','cu',& + &'zn','ga','ge','as','se','br','kr',& + &'rb','sr','y ','zr','nb','mo','tc','ru','rh','pd','ag',& + &'cd','in','sn','sb','te','i ','xe',& + &'cs','ba','la','ce','pr','nd','pm','sm','eu','gd','tb','dy',& + &'ho','er','tm','yb','lu','hf','ta','w ','re','os','ir','pt',& + &'au','hg','tl','pb','bi','po','at','rn',& + &'fr','ra','ac','th','pa','u ','np','pu','am','cm','bk','cf','xx',& + &'fm','md','cb','xx','xx','xx','xx','xx'/ + aa=ELEMNT(I) + bb=ELEMNT(J) + + if(aa(2:2).eq.' '.and.bb(2:2).eq.' ')& + &write(a,'(a1,a1,''.spl'')')aa,bb + if(aa(2:2).ne.' '.and.bb(2:2).ne.' ')& + &write(a,'(a2,a2,''.spl'')')aa,bb + if(aa(2:2).ne.' '.and.bb(2:2).eq.' ')& + &write(a,'(a2,a1,''.spl'')')aa,bb + if(aa(2:2).eq.' '.and.bb(2:2).ne.' ')& + &write(a,'(a1,a2,''.spl'')')aa,bb + + if(aa(2:2).eq.' '.and.bb(2:2).eq.' ')& + &write(b,'(a1,''-'',a1)')aa,bb + if(aa(2:2).ne.' '.and.bb(2:2).ne.' ')& + &write(b,'(a2,''-'',a2)')aa,bb + if(aa(2:2).eq.' '.and.bb(2:2).ne.' ')& + &write(b,'(a1,''-'',a2)')aa,bb + if(aa(2:2).ne.' '.and.bb(2:2).eq.' ')& + &write(b,'(a2,''-'',a1)')aa,bb + + write(c,'(a,'' ="'',a,a,''"'')')trim(b),trim(p),trim(a) + +end diff --git a/src/dftd3.f90 b/src/dftd3.f90 new file mode 100644 index 0000000..bab5b63 --- /dev/null +++ b/src/dftd3.f90 @@ -0,0 +1,1483 @@ + +subroutine gdisp(n,iz,xyz,a1,a2,s8,abcscal,disp,g,cn,dcnij,echo) + use d3common + use xtb_mctc_convert + implicit none + + integer :: n + integer :: iz(n) + integer :: iat,jat,kat + integer :: linij,linik,linjk + integer,external :: lin + integer,parameter :: max_elem = 94 + integer,parameter :: maxc = 5 + + real(wp) :: k1,k3 + real(wp) :: xyz(3,*) + real(wp) :: g(3,*) + real(wp) :: gd(3,n) + real(wp) :: gnorm + real(wp) :: dcnij(3,n,n) + real(wp) :: cn(n) + real(wp) :: abcscal + + real(wp) :: R0,C6,alp,R42,disp + real(wp) :: r2,r,r4,r6,r8,t6,t8 + real(wp) :: tmp1 + real(wp) :: rthr,cn_thr + real(wp) :: s6 + real(wp) :: rij(3),r7,r9 + real(wp) :: drij(n*(n+1)/2) !d(E)/d(r_ij) derivative wrt. dist. iat-jat + real(wp) :: rcovij + real(wp) :: expterm + real(wp) :: dcn !dCN(iat)/d(r_ij) is equal to + !dCN(jat)/d(r_ij) + real(wp) :: dc6_rest ! saves (1/r^6*f_dmp + 3*r4r2/r^8*f_dmp) for kat loop + real(wp) :: dc6ij(n,n) !dC6(iat,jat)/dCN(iat) in dc6ij(i,j) + !dC6(iat,jat)/cCN(jat) in dc6ij(j,i) +! some more for new faster derivative + real(wp) :: dc6iji,dc6ijj,x1 + real(wp) :: dc6i(n) ! dE_disp/dCN(iat) in dc6i(iat) + real(wp) :: a1,a2,s8 +! for abccalc +! cut-off radii for all element pairs + real(wp) :: r0ab(max_elem,max_elem) + real(wp) :: abcthr + real(wp) :: c6abc(n*(n+1)/2) + real(wp) :: r2abc(n*(n+1)/2) + real(wp) :: r3abc(n*(n+1)/2) + real(wp) :: c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang + real(wp) :: r2ij,r2jk,r2ik,mijk,imjk,ijmk,rijk3 + real(wp) :: alp6,alp8,alp10 + + logical :: echo + logical :: abccalc(n*(n+1)/2) + logical :: skip(n*(n+1)/2),noabc + + parameter (k1 =16) + parameter (k3 =-4) + + disp=0 +! EHJC start: set disp gradient to zero + gd=0 + gnorm=0 +! EHJC end + if(a2.lt.1.d-6) return + + rthr=4000.d0 + cn_thr=1000.d0 + abcthr=600.d0 + + s6=1.0d0 + alp=14. + ! for zero-damping +! rs6= a1 +! rs8= a1 +! alp =a2 + + dc6i=0.0d0 + dc6ij=0.0d0 + drij=0.0d0 + dc6_rest=0.0d0 + dcn=0.0d0 + kat=0 + skip=.true. + noabc=.true. + if(abcscal.gt.1.d-6) noabc=.false. + + dcnij=0.0d0 + dc6i=0.0d0 + eabc=0.0d0 + abccalc=.FALSE. + + alp6 = alp + alp8 = alp+2. + alp10= alp8+2. + +!JGB get r0 for abc + if(.not.noabc) then + call setr0ab(max_elem,r0ab) + endif + +! BJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJ +! Becke-Johnson finite damping + + call ncoord(n,rcov,iz,xyz,cn,cn_thr) + + if(echo) write(*,*)'initializing D3 ...' +! if(echo) write(*,'(a,4f10.4)')' s6,s8,a1,a2 ',s6,s8,a1,a2 + + do iat=1,n + do jat=1,iat-1 + rij=xyz(:,jat)-xyz(:,iat) + r2=sum(rij*rij) + if (r2.gt.rthr) cycle + + linij=lin(iat,jat) + r0=r0ab(iz(jat),iz(iat)) ! not in original + r42=r2r4(iz(iat))*r2r4(iz(jat)) +! +! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and +! dC6(iat,jat)/dCN(jat). +! + call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)),& + &mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),& + &c6,dc6iji,dc6ijj) + + + r=dsqrt(r2) + r4=r2*r2 + r6=r4*r2 + r7=r6*r + r8=r6*r2 + r9=r8*r + + if ((.not.noabc).and.(r2.lt.abcthr)) then +! if (.not.noabc) then + abccalc(linij)=.TRUE. + dc6ij(iat,jat)=dc6iji + dc6ij(jat,iat)=dc6ijj + c6abc(linij)=c6 + r2abc(linij)=r2 + r3abc(linij)=(r/r0)**(1.0/3.0) + endif !noabc + +! *** zero damping version *** +! Calculates damping functions: +! t6 = (r/(rs6*r0))**(-alp6) +! +! damp6 =1.d0/( 1.d0+6.d0*t6 ) +! t8 = (r/(rs8*r0))**(-alp8) +! damp8 =1.d0/( 1.d0+6.d0*t8 ) + +! tmp1=s6*6.d0*damp6*C6/r7 +! tmp2=s8*6.d0*C6*r42*damp8/r9 + +! drij(linij)=drij(linij)-tmp1 ! d(r^(-6))/d(r_ij) +! . -4.d0*tmp2 + + +! drij(linij)=drij(linij) +! . +tmp1*alp6*t6*damp6 !d(f_dmp)/d(r_ij) +! . +3.d0*tmp2*alp8*t8*damp8 +! dc6_rest=s6/r6*damp6+3.d0*s8*r42/r8*damp8 +! *** end zero damping *** + + +! **** BJ variant *** +!! use BJ radius + R0=a1*dsqrt(3.0d0*r42)+a2 + + t6=(r6+R0**6) + t8=(r8+R0**8) + + drij(linij)=drij(linij)& + &-s6*C6*6.0d0*r4*r/(t6*t6)& + &-s8*C6*24.0d0*r42*r6*r/(t8*t8) + + dc6_rest=s6/t6+3.d0*s8*r42/t8 +! *** end BJ variant *** + +! saving all (1/r^6...)* dC6/dCN(i) for each atom + disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check + dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji + dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj + + enddo !jat + enddo !iat + + if(.not.noabc)then + +! write(*,*) 'doing analytical gradient O(N^3) ...' +! if(echo)write(*,*) 'doing analytical gradient O(N^3) ...' + do iat=1,n + do jat=1,iat-1 + linij=lin(iat,jat) + if(.NOT.abccalc(linij))cycle + r2ij=r2abc(linij) + do kat=1,jat-1 + + linik=lin(iat,kat) + linjk=lin(jat,kat) + if(.NOT.(abccalc(linjk).AND.abccalc(linik)))cycle !cutoff crit +! calculating the 3body energy: + r2jk=r2abc(linjk) + r2ik=r2abc(linik) + c9=c6abc(linij)*c6abc(linjk)*c6abc(linik) + c9=abcscal*dsqrt(c9) + rav=r3abc(linij)*r3abc(linjk)*r3abc(linik) + fdmp=1.d0/(1.d0+6.d0*(0.75d0*rav)**(-alp8)) + mijk=-r2ij+r2jk+r2ik + imjk= r2ij-r2jk+r2ik + ijmk= r2ij+r2jk-r2ik + rijk3=r2ij*r2jk*r2ik + rav3=rijk3**1.5 + ang=0.375d0*ijmk*imjk*mijk/rijk3 + angr9=(ang +1.0d0)& + &/rav3 + + eabc=eabc+c9*angr9*fdmp +!end of 3body energy calculation + +!start calculating the derivatives of each part w.r.t. r_ij + + r=dsqrt(r2ij) + dfdmp=-2.d0*alp8*(0.75d0*rav)**(-alp8)*fdmp*fdmp + + dang=-0.375d0*(r2ij**3+r2ij**2*(r2jk+r2ik)& + &+r2ij*(3.0d0*r2jk**2+2.0*r2jk*r2ik+3.0*r2ik**2)& + &-5.0*(r2jk-r2ik)**2*(r2jk+r2ik))& + &/(r*rijk3*rav3) + + + tmp1=dfdmp/r*c9*angr9-dang*c9*fdmp + drij(linij)=drij(linij)+tmp1 + +!start calculating the derivatives of each part w.r.t. r_jk + r=dsqrt(r2jk) + + dang=-0.375d0*(r2jk**3+r2jk**2*(r2ik+r2ij)& + &+r2jk*(3.0d0*r2ik**2+2.0*r2ik*r2ij+3.0*r2ij**2)& + &-5.0*(r2ik-r2ij)**2*(r2ik+r2ij))& + &/(r*rijk3*rav3) + + drij(linjk)=drij(linjk)& + &+dfdmp/r*c9*angr9-dang*c9*fdmp + + +!start calculating the derivatives of each part w.r.t. r_ik + r=dsqrt(r2abc(linik)) + + dang=-0.375d0*(r2ik**3+r2ik**2*(r2jk+r2ij)& + &+r2ik*(3.0d0*r2jk**2+2.0*r2jk*r2ij+3.0*r2ij**2)& + &-5.0*(r2jk-r2ij)**2*(r2jk+r2ij))& + &/(r*rijk3*rav3) + + drij(linik)=drij(linik)& + &+dfdmp/r*c9*angr9-dang*c9*fdmp + + + +! calculate rest* dc9/dcn(iat) and sum it up for every atom ijk + dc6_rest=angr9*fdmp + + dc9=dc6ij(iat,jat)/c6abc(linij)+dc6ij(iat,kat)/& + &c6abc(linik) + dc9=-0.5d0*c9*dc9 + dc6i(iat)=dc6i(iat)+dc6_rest*dc9 + + dc9=dc6ij(jat,iat)/c6abc(linij)+dc6ij(jat,kat)/c6abc(linjk) + dc9=-0.5d0*c9*dc9 + dc6i(jat)=dc6i(jat)+dc6_rest*dc9 + + dc9=dc6ij(kat,iat)/c6abc(linik)+dc6ij(kat,jat)/c6abc(linjk) + dc9=-0.5d0*c9*dc9 + dc6i(kat)=dc6i(kat)+dc6_rest*dc9 + + ENDDO !kat + ENDDO !jat + ENDDO !iat + +! EHJC start: get ATM energy + disp=disp+eabc +! EHJC end + + endif !noabc + + +! After calculating all derivatives dE/dr_ij w.r.t. distances, +! the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i + do iat=2,n + do jat=1,iat-1 + linij=lin(iat,jat) + rij=xyz(:,jat)-xyz(:,iat) + r2=sum(rij*rij) + r=dsqrt(r2) + if (r2.lt.cn_thr) then + rcovij=rcov(iz(iat))+rcov(iz(jat)) + expterm=exp(-k1*(rcovij/r-1.d0)) + dcn=-k1*rcovij*expterm/& + &(r*r*(expterm+1.d0)*(expterm+1.d0)) + else + dcn=0.d0 + endif + x1=drij(linij)+dcn*(dc6i(iat)+dc6i(jat)) + + g(:,iat)=g(:,iat)+x1*rij/r + g(:,jat)=g(:,jat)-x1*rij/r + ! now dCN/dxyz +! dcn(1:3,j,i) : derivative of CN(j) for xyz-displacements of atom i + dcnij(:,jat,jat)=dcnij(:,jat,jat)+dcn*rij/r + dcnij(:,iat,jat)=dcn*rij/r + dcnij(:,jat,iat)=-dcn*rij/r + dcnij(:,iat,iat)=dcnij(:,iat,iat)-dcn*rij/r + enddo !iat + enddo !jat + +999 continue + +! write(*,'('' Edisp /kcal,au:'',f11.4,f12.8)') disp*autokcal,disp + +! EHJC start: write disp gradient to file +! gnorm=sum(abs(g(1:3,1:n))) +! write(*,*) +! write(*,*)'|G|=',gnorm +! call outg(n,g,'dftd3_xec') +! EHJC end +end subroutine gdisp + + +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! The N E W gradC6 routine C +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! +subroutine get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj,cni,cnj,& +&izi,izj,c6check,dc6i,dc6j) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: maxc,max_elem + integer :: izi,izj + integer :: mxci,mxcj !mxc(iz(iat)) + integer :: a,b + + real(wp) :: k1,k3 + real(wp) :: c6ab(max_elem,max_elem,maxc,maxc,3) + real(wp) :: cni,cnj,term + real(wp) :: dc6i,dc6j,c6check + real(wp) :: zaehler,nenner,dzaehler_i,dnenner_i,dzaehler_j,dnenner_j + real(wp) :: expterm,cn_refi,cn_refj,c6ref,r + real(wp) :: c6mem,r_save + + parameter (k1 =16) + parameter (k3 =-4) + + + c6mem=-1.d99 + r_save=9999.0 + zaehler=0.0d0 + nenner=0.0d0 + + dzaehler_i=0.d0 + dnenner_i=0.d0 + dzaehler_j=0.d0 + dnenner_j=0.d0 + + + DO a=1,mxci + DO b=1,mxcj + c6ref=c6ab(izi,izj,a,b,1) + if (c6ref.gt.0) then +! c6mem=c6ref + cn_refi=c6ab(izi,izj,a,b,2) + cn_refj=c6ab(izi,izj,a,b,3) + r=(cn_refi-cni)*(cn_refi-cni)+(cn_refj-cnj)*(cn_refj-cnj) + if (r.lt.r_save) then + r_save=r + c6mem=c6ref + endif + expterm=exp(k3*r) + zaehler=zaehler+c6ref*expterm + nenner=nenner+expterm + expterm=expterm*2.d0*k3 + term=expterm*(cni-cn_refi) + dzaehler_i=dzaehler_i+c6ref*term + dnenner_i =dnenner_i + term + + term=expterm*(cnj-cn_refj) + dzaehler_j=dzaehler_j+c6ref*term + dnenner_j =dnenner_j + term + endif + ENDDO !b + ENDDO !a + + if (nenner.gt.1.0d-99) then + c6check=zaehler/nenner + dc6i=((dzaehler_i*nenner)-(dnenner_i*zaehler))& + &/(nenner*nenner) + dc6j=((dzaehler_j*nenner)-(dnenner_j*zaehler))& + &/(nenner*nenner) + else + c6check=c6mem + dc6i=0.0d0 + dc6j=0.0d0 + endif +end subroutine get_dC6_dCNij + +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + +subroutine abcdisp(n,iz,xyz,eabc) + use xtb_mctc_accuracy, only: wp + use d3common + implicit none + + integer :: n + integer :: iz(n) +! integer :: max_elem,maxc + integer :: iat,jat,kat + integer :: linij,linik,linjk + integer,external :: lin + integer,parameter :: max_elem = 94 + integer,parameter :: maxc = 5 + + real(wp) :: xyz(3,*) + real(wp) :: k1,k3 + real(wp) :: R0,C6,alp + real(wp) :: r2,r + real(wp) :: rthr,cn_thr + real(wp) :: s6 + real(wp) :: cn(n) + real(wp) :: rij(3) + real(wp) :: drij(n*(n+1)/2) !d(E)/d(r_ij) derivative wrt. dist. iat-jat + real(wp) :: dcn !dCN(iat)/d(r_ij) is equal to + !dCN(jat)/d(r_ij) + real(wp) :: dc6_rest ! saves (1/r^6*f_dmp + 3*r4r2/r^8*f_dmp) for kat loop + real(wp) :: dc6ij(n,n) !dC6(iat,jat)/dCN(iat) in dc6ij(i,j) + !dC6(iat,jat)/cCN(jat) in dc6ij(j,i) +! some more for new faster derivative + real(wp) :: dc6iji,dc6ijj + real(wp) :: dc6i(n) ! dE_disp/dCN(iat) in dc6i(iat) +! for abccalc +! cut-off radii for all element pairs + real(wp) :: r0ab(max_elem,max_elem) + real(wp) :: abcthr + real(wp) :: c6abc(n*(n+1)/2) + real(wp) :: r2abc(n*(n+1)/2) + real(wp) :: r3abc(n*(n+1)/2) + real(wp) :: c9,rav,rav3,fdmp,ang,angr9,eabc + real(wp) :: r2ij,r2jk,r2ik,mijk,imjk,ijmk,rijk3 + real(wp) :: alp6,alp8 + + logical abccalc(n*(n+1)/2) + + parameter (k1 =16) + parameter (k3 =-4) + + eabc=0 + + rthr=4000.d0 + cn_thr=1000.d0 + abcthr= 600.d0 + + s6=1.0d0 + alp=14. + + dc6i=0.0d0 + dc6ij=0.0d0 + drij=0.0d0 + dc6_rest=0.0d0 + dcn=0.0d0 + kat=0 + + dc6i=0.0d0 + eabc=0.0d0 + abccalc=.FALSE. + + alp6 = alp + alp8 = alp+2. + + call setr0ab(max_elem,r0ab) + +! BJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJBJ +! Becke-Johnson finite damping + + call ncoord(n,rcov,iz,xyz,cn,cn_thr) + +! if(echo) write(*,*)'initializing D3 ...' +! if(echo) write(*,'(a,4f10.4)')' s6,s8,a1,a2 ',s6,s8,a1,a2 + + do iat=1,n + do jat=1,iat-1 + rij=xyz(:,jat)-xyz(:,iat) + r2=sum(rij*rij) + if (r2.gt.rthr) cycle + + linij=lin(iat,jat) + r0=r0ab(iz(jat),iz(iat)) +! +! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and +! dC6(iat,jat)/dCN(jat). +! + call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)),& + &mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),& + &c6,dc6iji,dc6ijj) + + r=dsqrt(r2) + if (r2.lt.abcthr) then + abccalc(linij)=.TRUE. + c6abc(linij)=c6 + r2abc(linij)=r2 + r3abc(linij)=(r/r0)**(1.0/3.0) + endif + + enddo !jat + enddo !iat + + do iat=1,n + do jat=1,iat-1 + linij=lin(iat,jat) + if(.NOT.abccalc(linij))cycle + r2ij=r2abc(linij) + do kat=1,jat-1 + linik=lin(iat,kat) + linjk=lin(jat,kat) + if(.NOT.(abccalc(linjk).AND.abccalc(linik)))cycle !cutoff crit +! calculating the 3body energy: + r2jk=r2abc(linjk) + r2ik=r2abc(linik) + c9=c6abc(linij)*c6abc(linjk)*c6abc(linik) + c9=dsqrt(c9) + rav=(4./3.)/(r3abc(linij)*r3abc(linjk)*r3abc(linik)) + write(*,*)'rav_ref', rav + fdmp=1.d0/(1.d0+6.d0*(rav)**(-alp8)) +! EHJC: set alp8 to 101.0d0 +! fdmp=1.d0/(1.d0+6.d0*(rav)**(101.d0)) + mijk=-r2ij+r2jk+r2ik + imjk= r2ij-r2jk+r2ik + ijmk= r2ij+r2jk-r2ik + rijk3=r2ij*r2jk*r2ik + rav3=rijk3**1.5 + ang=0.375d0*ijmk*imjk*mijk/rijk3 + angr9=(ang +1.0d0)/rav3 + eabc=eabc+c9*angr9*fdmp + ENDDO !kat + ENDDO !jat + ENDDO !iat + write(*,*)'Eatm', eabc +end + + + +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! interpolate c6 +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + +subroutine getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6) + use xtb_mctc_accuracy, only: wp + implicit none + integer maxc,max_elem + integer iat,jat,i,j,mxc(max_elem) + real(wp) :: nci,ncj,c6,c6mem + real(wp) :: c6ab(max_elem,max_elem,maxc,maxc,3) +! the exponential is sensitive to numerics +! when nci or ncj is much larger than cn1/cn2 + real(wp) :: cn1,cn2,r,rsum,csum,tmp1 + real(wp) :: r_save + real(wp) :: k1,k3 + parameter (k1 =16) + parameter (k3 =-4) + + c6mem=-1.d+99 + rsum=0.0 + csum=0.0 + c6 =0.0 + r_save=1000.0 + do i=1,mxc(iat) + do j=1,mxc(jat) + c6=c6ab(iat,jat,i,j,1) + if(c6.gt.0)then +! c6mem=c6 + cn1=c6ab(iat,jat,i,j,2) + cn2=c6ab(iat,jat,i,j,3) +! distance + r=(cn1-nci)**2+(cn2-ncj)**2 + if (r.lt.r_save) then + r_save=r + c6mem=c6 + endif + tmp1=exp(k3*r) + rsum=rsum+tmp1 + csum=csum+tmp1*c6 + endif + enddo + enddo + + if(rsum.gt.1.0d-99)then + c6=csum/rsum + else + c6=c6mem + endif + +end subroutine getc6 + +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! compute coordination numbers by adding an inverse damping function +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + +subroutine ncoord(natoms,rcov,iz,xyz,cn,cn_thr) + use xtb_mctc_accuracy, only: wp + implicit none + integer :: natoms,i + integer :: iz(natoms) + integer :: iat + real(wp) :: k1,k3 + real(wp) :: xyz(3,*),cn(*),rcov(94) + real(wp) :: cn_thr + real(wp) :: dx,dy,dz,r,damp,xn,rr,rco,r2 + parameter (k1 =16) + parameter (k3 =-4) + + + do i=1,natoms + xn=0.0d0 + do iat=1,natoms + if(iat.ne.i)then + dx=xyz(1,iat)-xyz(1,i) + dy=xyz(2,iat)-xyz(2,i) + dz=xyz(3,iat)-xyz(3,i) + r2=dx*dx+dy*dy+dz*dz + if (r2.gt.cn_thr) cycle + r=sqrt(r2) +! covalent distance in Bohr + rco=rcov(iz(i))+rcov(iz(iat)) + rr=rco/r +! counting function exponential has a better long-range behavior than MHGs inverse damping + damp=1.d0/(1.d0+exp(-k1*(rr-1.0d0))) + xn=xn+damp + endif + enddo + cn(i)=xn + enddo + +end subroutine ncoord + +FUNCTION ESYM(I) + integer I + CHARACTER(len=2) ESYM + CHARACTER(len=2) ELEMNT(94) + + DATA ELEMNT/'h ','he',& + &'li','be','b ','c ','n ','o ','f ','ne',& + &'na','mg','al','si','p ','s ','cl','ar',& + &'k ','ca','sc','ti','v ','cr','mn','fe','co','ni','cu',& + &'zn','ga','ge','as','se','br','kr',& + &'rb','sr','y ','zr','nb','mo','tc','ru','rh','pd','ag',& + &'cd','in','sn','sb','te','i ','xe',& + &'cs','ba','la','ce','pr','nd','pm','sm','eu','gd','tb','dy',& + &'ho','er','tm','yb','lu','hf','ta','w ','re','os','ir','pt',& + &'au','hg','tl','pb','bi','po','at','rn',& + &'fr','ra','ac','th','pa','u ','np','pu'/ + ESYM=ELEMNT(I) + RETURN +END + + +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! set cut-off radii +! in parts due to INTEL compiler bug +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + +subroutine setr0ab(max_elem,r) + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + integer :: max_elem,i,j,k + real(wp) :: r(max_elem,max_elem) + real(wp) :: r0ab(4465) + + r0ab( 1: 70)=(/& + &2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550& + &, 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484& + &, 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103& + &, 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225& + &, 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846& + &, 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770& + &, 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473& + &, 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898& + &, 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093& + &, 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962& + &/) + r0ab( 71: 140)=(/& + &3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570& + &, 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826& + &, 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106& + &, 2.8884, 2.6605, 3.7513, 3.1613, 3.3605, 3.3325, 3.0991& + &, 2.9297, 2.8674, 2.7571, 3.8129, 3.3266, 3.7105, 3.7917& + &, 2.8304, 2.5538, 3.3932, 3.1193, 3.1866, 3.1245, 3.0465& + &, 2.8727, 2.7664, 2.6926, 3.4608, 3.2984, 3.5142, 3.5418& + &, 3.5017, 2.6190, 2.4797, 3.1331, 3.0540, 3.0651, 2.9879& + &, 2.9054, 2.8805, 2.7330, 2.6331, 3.2096, 3.5668, 3.3684& + &, 3.3686, 3.3180, 3.3107, 2.4757, 2.4019, 2.9789, 3.1468& + &/) + r0ab( 141: 210)=(/& + &2.9768, 2.8848, 2.7952, 2.7457, 2.6881, 2.5728, 3.0574& + &, 3.3264, 3.3562, 3.2529, 3.1916, 3.1523, 3.1046, 2.3725& + &, 2.3289, 2.8760, 2.9804, 2.9093, 2.8040, 2.7071, 2.6386& + &, 2.5720, 2.5139, 2.9517, 3.1606, 3.2085, 3.1692, 3.0982& + &, 3.0352, 2.9730, 2.9148, 3.2147, 2.8315, 3.8724, 3.4621& + &, 3.8823, 3.3760, 3.0746, 2.8817, 2.7552, 2.6605, 3.9740& + &, 3.6192, 3.6569, 3.9586, 3.6188, 3.3917, 3.2479, 3.1434& + &, 4.2411, 2.7597, 3.0588, 3.3474, 3.6214, 3.4353, 3.4729& + &, 3.2487, 3.3200, 3.0914, 2.9403, 3.4972, 3.7993, 3.6773& + &, 3.8678, 3.5808, 3.8243, 3.5826, 3.4156, 3.8765, 4.1035& + &/) + r0ab( 211: 280)=(/& + &2.7361, 2.9765, 3.2475, 3.5004, 3.4185, 3.4378, 3.2084& + &, 3.2787, 3.0604, 2.9187, 3.4037, 3.6759, 3.6586, 3.8327& + &, 3.5372, 3.7665, 3.5310, 3.3700, 3.7788, 3.9804, 3.8903& + &, 2.6832, 2.9060, 3.2613, 3.4359, 3.3538, 3.3860, 3.1550& + &, 3.2300, 3.0133, 2.8736, 3.4024, 3.6142, 3.5979, 3.5295& + &, 3.4834, 3.7140, 3.4782, 3.3170, 3.7434, 3.9623, 3.8181& + &, 3.7642, 2.6379, 2.8494, 3.1840, 3.4225, 3.2771, 3.3401& + &, 3.1072, 3.1885, 2.9714, 2.8319, 3.3315, 3.5979, 3.5256& + &, 3.4980, 3.4376, 3.6714, 3.4346, 3.2723, 3.6859, 3.8985& + &, 3.7918, 3.7372, 3.7211, 2.9230, 2.6223, 3.4161, 2.8999& + &/) + r0ab( 281: 350)=(/& + &3.0557, 3.3308, 3.0555, 2.8508, 2.7385, 2.6640, 3.5263& + &, 3.0277, 3.2990, 3.7721, 3.5017, 3.2751, 3.1368, 3.0435& + &, 3.7873, 3.2858, 3.2140, 3.1727, 3.2178, 3.4414, 2.5490& + &, 2.7623, 3.0991, 3.3252, 3.1836, 3.2428, 3.0259, 3.1225& + &, 2.9032, 2.7621, 3.2490, 3.5110, 3.4429, 3.3845, 3.3574& + &, 3.6045, 3.3658, 3.2013, 3.6110, 3.8241, 3.7090, 3.6496& + &, 3.6333, 3.0896, 3.5462, 2.4926, 2.7136, 3.0693, 3.2699& + &, 3.1272, 3.1893, 2.9658, 3.0972, 2.8778, 2.7358, 3.2206& + &, 3.4566, 3.3896, 3.3257, 3.2946, 3.5693, 3.3312, 3.1670& + &, 3.5805, 3.7711, 3.6536, 3.5927, 3.5775, 3.0411, 3.4885& + &/) + r0ab( 351: 420)=(/& + &3.4421, 2.4667, 2.6709, 3.0575, 3.2357, 3.0908, 3.1537& + &, 2.9235, 3.0669, 2.8476, 2.7054, 3.2064, 3.4519, 3.3593& + &, 3.2921, 3.2577, 3.2161, 3.2982, 3.1339, 3.5606, 3.7582& + &, 3.6432, 3.5833, 3.5691, 3.0161, 3.4812, 3.4339, 3.4327& + &, 2.4515, 2.6338, 3.0511, 3.2229, 3.0630, 3.1265, 2.8909& + &, 3.0253, 2.8184, 2.6764, 3.1968, 3.4114, 3.3492, 3.2691& + &, 3.2320, 3.1786, 3.2680, 3.1036, 3.5453, 3.7259, 3.6090& + &, 3.5473, 3.5327, 3.0018, 3.4413, 3.3907, 3.3593, 3.3462& + &, 2.4413, 2.6006, 3.0540, 3.1987, 3.0490, 3.1058, 2.8643& + &, 2.9948, 2.7908, 2.6491, 3.1950, 3.3922, 3.3316, 3.2585& + &/) + r0ab( 421: 490)=(/& + &3.2136, 3.1516, 3.2364, 3.0752, 3.5368, 3.7117, 3.5941& + &, 3.5313, 3.5164, 2.9962, 3.4225, 3.3699, 3.3370, 3.3234& + &, 3.3008, 2.4318, 2.5729, 3.0416, 3.1639, 3.0196, 3.0843& + &, 2.8413, 2.7436, 2.7608, 2.6271, 3.1811, 3.3591, 3.3045& + &, 3.2349, 3.1942, 3.1291, 3.2111, 3.0534, 3.5189, 3.6809& + &, 3.5635, 3.5001, 3.4854, 2.9857, 3.3897, 3.3363, 3.3027& + &, 3.2890, 3.2655, 3.2309, 2.8502, 2.6934, 3.2467, 3.1921& + &, 3.5663, 3.2541, 3.0571, 2.9048, 2.8657, 2.7438, 3.3547& + &, 3.3510, 3.9837, 3.6871, 3.4862, 3.3389, 3.2413, 3.1708& + &, 3.6096, 3.6280, 3.6860, 3.5568, 3.4836, 3.2868, 3.3994& + &/) + r0ab( 491: 560)=(/& + &3.3476, 3.3170, 3.2950, 3.2874, 3.2606, 3.9579, 2.9226& + &, 2.6838, 3.7867, 3.1732, 3.3872, 3.3643, 3.1267, 2.9541& + &, 2.8505, 2.7781, 3.8475, 3.3336, 3.7359, 3.8266, 3.5733& + &, 3.3959, 3.2775, 3.1915, 3.9878, 3.8816, 3.5810, 3.5364& + &, 3.5060, 3.8097, 3.3925, 3.3348, 3.3019, 3.2796, 3.2662& + &, 3.2464, 3.7136, 3.8619, 2.9140, 2.6271, 3.4771, 3.1774& + &, 3.2560, 3.1970, 3.1207, 2.9406, 2.8322, 2.7571, 3.5455& + &, 3.3514, 3.5837, 3.6177, 3.5816, 3.3902, 3.2604, 3.1652& + &, 3.7037, 3.6283, 3.5858, 3.5330, 3.4884, 3.5789, 3.4094& + &, 3.3473, 3.3118, 3.2876, 3.2707, 3.2521, 3.5570, 3.6496& + &/) + r0ab( 561: 630)=(/& + &3.6625, 2.7300, 2.5870, 3.2471, 3.1487, 3.1667, 3.0914& + &, 3.0107, 2.9812, 2.8300, 2.7284, 3.3259, 3.3182, 3.4707& + &, 3.4748, 3.4279, 3.4182, 3.2547, 3.1353, 3.5116, 3.9432& + &, 3.8828, 3.8303, 3.7880, 3.3760, 3.7218, 3.3408, 3.3059& + &, 3.2698, 3.2446, 3.2229, 3.4422, 3.5023, 3.5009, 3.5268& + &, 2.6026, 2.5355, 3.1129, 3.2863, 3.1029, 3.0108, 2.9227& + &, 2.8694, 2.8109, 2.6929, 3.1958, 3.4670, 3.4018, 3.3805& + &, 3.3218, 3.2815, 3.2346, 3.0994, 3.3937, 3.7266, 3.6697& + &, 3.6164, 3.5730, 3.2522, 3.5051, 3.4686, 3.4355, 3.4084& + &, 3.3748, 3.3496, 3.3692, 3.4052, 3.3910, 3.3849, 3.3662& + &/) + r0ab( 631: 700)=(/& + &2.5087, 2.4814, 3.0239, 3.1312, 3.0535, 2.9457, 2.8496& + &, 2.7780, 2.7828, 2.6532, 3.1063, 3.3143, 3.3549, 3.3120& + &, 3.2421, 3.1787, 3.1176, 3.0613, 3.3082, 3.5755, 3.5222& + &, 3.4678, 3.4231, 3.1684, 3.3528, 3.3162, 3.2827, 3.2527& + &, 3.2308, 3.2029, 3.3173, 3.3343, 3.3092, 3.2795, 3.2452& + &, 3.2096, 3.2893, 2.8991, 4.0388, 3.6100, 3.9388, 3.4475& + &, 3.1590, 2.9812, 2.8586, 2.7683, 4.1428, 3.7911, 3.8225& + &, 4.0372, 3.7059, 3.4935, 3.3529, 3.2492, 4.4352, 4.0826& + &, 3.9733, 3.9254, 3.8646, 3.9315, 3.7837, 3.7465, 3.7211& + &, 3.7012, 3.6893, 3.6676, 3.7736, 4.0660, 3.7926, 3.6158& + &/) + r0ab( 701: 770)=(/& + &3.5017, 3.4166, 4.6176, 2.8786, 3.1658, 3.5823, 3.7689& + &, 3.5762, 3.5789, 3.3552, 3.4004, 3.1722, 3.0212, 3.7241& + &, 3.9604, 3.8500, 3.9844, 3.7035, 3.9161, 3.6751, 3.5075& + &, 4.1151, 4.2877, 4.1579, 4.1247, 4.0617, 3.4874, 3.9848& + &, 3.9280, 3.9079, 3.8751, 3.8604, 3.8277, 3.8002, 3.9981& + &, 3.7544, 4.0371, 3.8225, 3.6718, 4.3092, 4.4764, 2.8997& + &, 3.0953, 3.4524, 3.6107, 3.6062, 3.5783, 3.3463, 3.3855& + &, 3.1746, 3.0381, 3.6019, 3.7938, 3.8697, 3.9781, 3.6877& + &, 3.8736, 3.6451, 3.4890, 3.9858, 4.1179, 4.0430, 3.9563& + &, 3.9182, 3.4002, 3.8310, 3.7716, 3.7543, 3.7203, 3.7053& + &/) + r0ab( 771: 840)=(/& + &3.6742, 3.8318, 3.7631, 3.7392, 3.9892, 3.7832, 3.6406& + &, 4.1701, 4.3016, 4.2196, 2.8535, 3.0167, 3.3978, 3.5363& + &, 3.5393, 3.5301, 3.2960, 3.3352, 3.1287, 2.9967, 3.6659& + &, 3.7239, 3.8070, 3.7165, 3.6368, 3.8162, 3.5885, 3.4336& + &, 3.9829, 4.0529, 3.9584, 3.9025, 3.8607, 3.3673, 3.7658& + &, 3.7035, 3.6866, 3.6504, 3.6339, 3.6024, 3.7708, 3.7283& + &, 3.6896, 3.9315, 3.7250, 3.5819, 4.1457, 4.2280, 4.1130& + &, 4.0597, 3.0905, 2.7998, 3.6448, 3.0739, 3.2996, 3.5262& + &, 3.2559, 3.0518, 2.9394, 2.8658, 3.7514, 3.2295, 3.5643& + &, 3.7808, 3.6931, 3.4723, 3.3357, 3.2429, 4.0280, 3.5589& + &/) + r0ab( 841: 910)=(/& + &3.4636, 3.4994, 3.4309, 3.6177, 3.2946, 3.2376, 3.2050& + &, 3.1847, 3.1715, 3.1599, 3.5555, 3.8111, 3.7693, 3.5718& + &, 3.4498, 3.3662, 4.1608, 3.7417, 3.6536, 3.6154, 3.8596& + &, 3.0301, 2.7312, 3.5821, 3.0473, 3.2137, 3.4679, 3.1975& + &, 2.9969, 2.8847, 2.8110, 3.6931, 3.2076, 3.4943, 3.5956& + &, 3.6379, 3.4190, 3.2808, 3.1860, 3.9850, 3.5105, 3.4330& + &, 3.3797, 3.4155, 3.6033, 3.2737, 3.2145, 3.1807, 3.1596& + &, 3.1461, 3.1337, 3.4812, 3.6251, 3.7152, 3.5201, 3.3966& + &, 3.3107, 4.1128, 3.6899, 3.6082, 3.5604, 3.7834, 3.7543& + &, 2.9189, 2.6777, 3.4925, 2.9648, 3.1216, 3.2940, 3.0975& + &/) + r0ab( 911: 980)=(/& + &2.9757, 2.8493, 2.7638, 3.6085, 3.1214, 3.4006, 3.4793& + &, 3.5147, 3.3806, 3.2356, 3.1335, 3.9144, 3.4183, 3.3369& + &, 3.2803, 3.2679, 3.4871, 3.1714, 3.1521, 3.1101, 3.0843& + &, 3.0670, 3.0539, 3.3890, 3.5086, 3.5895, 3.4783, 3.3484& + &, 3.2559, 4.0422, 3.5967, 3.5113, 3.4576, 3.6594, 3.6313& + &, 3.5690, 2.8578, 2.6334, 3.4673, 2.9245, 3.0732, 3.2435& + &, 3.0338, 2.9462, 2.8143, 2.7240, 3.5832, 3.0789, 3.3617& + &, 3.4246, 3.4505, 3.3443, 3.1964, 3.0913, 3.8921, 3.3713& + &, 3.2873, 3.2281, 3.2165, 3.4386, 3.1164, 3.1220, 3.0761& + &, 3.0480, 3.0295, 3.0155, 3.3495, 3.4543, 3.5260, 3.4413& + &/) + r0ab( 981:1050)=(/& + &3.3085, 3.2134, 4.0170, 3.5464, 3.4587, 3.4006, 3.6027& + &, 3.5730, 3.4945, 3.4623, 2.8240, 2.5960, 3.4635, 2.9032& + &, 3.0431, 3.2115, 2.9892, 2.9148, 2.7801, 2.6873, 3.5776& + &, 3.0568, 3.3433, 3.3949, 3.4132, 3.3116, 3.1616, 3.0548& + &, 3.8859, 3.3719, 3.2917, 3.2345, 3.2274, 3.4171, 3.1293& + &, 3.0567, 3.0565, 3.0274, 3.0087, 2.9939, 3.3293, 3.4249& + &, 3.4902, 3.4091, 3.2744, 3.1776, 4.0078, 3.5374, 3.4537& + &, 3.3956, 3.5747, 3.5430, 3.4522, 3.4160, 3.3975, 2.8004& + &, 2.5621, 3.4617, 2.9154, 3.0203, 3.1875, 2.9548, 2.8038& + &, 2.7472, 2.6530, 3.5736, 3.0584, 3.3304, 3.3748, 3.3871& + &/) + r0ab(1051:1120)=(/& + &3.2028, 3.1296, 3.0214, 3.8796, 3.3337, 3.2492, 3.1883& + &, 3.1802, 3.4050, 3.0756, 3.0478, 3.0322, 3.0323, 3.0163& + &, 3.0019, 3.3145, 3.4050, 3.4656, 3.3021, 3.2433, 3.1453& + &, 3.9991, 3.5017, 3.4141, 3.3520, 3.5583, 3.5251, 3.4243& + &, 3.3851, 3.3662, 3.3525, 2.7846, 2.5324, 3.4652, 2.8759& + &, 3.0051, 3.1692, 2.9273, 2.7615, 2.7164, 2.6212, 3.5744& + &, 3.0275, 3.3249, 3.3627, 3.3686, 3.1669, 3.0584, 2.9915& + &, 3.8773, 3.3099, 3.2231, 3.1600, 3.1520, 3.4023, 3.0426& + &, 3.0099, 2.9920, 2.9809, 2.9800, 2.9646, 3.3068, 3.3930& + &, 3.4486, 3.2682, 3.1729, 3.1168, 3.9952, 3.4796, 3.3901& + &/) + r0ab(1121:1190)=(/& + &3.3255, 3.5530, 3.5183, 3.4097, 3.3683, 3.3492, 3.3360& + &, 3.3308, 2.5424, 2.6601, 3.2555, 3.2807, 3.1384, 3.1737& + &, 2.9397, 2.8429, 2.8492, 2.7225, 3.3875, 3.4910, 3.4520& + &, 3.3608, 3.3036, 3.2345, 3.2999, 3.1487, 3.7409, 3.8392& + &, 3.7148, 3.6439, 3.6182, 3.1753, 3.5210, 3.4639, 3.4265& + &, 3.4075, 3.3828, 3.3474, 3.4071, 3.3754, 3.3646, 3.3308& + &, 3.4393, 3.2993, 3.8768, 3.9891, 3.8310, 3.7483, 3.3417& + &, 3.3019, 3.2250, 3.1832, 3.1578, 3.1564, 3.1224, 3.4620& + &, 2.9743, 2.8058, 3.4830, 3.3474, 3.6863, 3.3617, 3.1608& + &, 3.0069, 2.9640, 2.8427, 3.5885, 3.5219, 4.1314, 3.8120& + &/) + r0ab(1191:1260)=(/& + &3.6015, 3.4502, 3.3498, 3.2777, 3.8635, 3.8232, 3.8486& + &, 3.7215, 3.6487, 3.4724, 3.5627, 3.5087, 3.4757, 3.4517& + &, 3.4423, 3.4139, 4.1028, 3.8388, 3.6745, 3.5562, 3.4806& + &, 3.4272, 4.0182, 3.9991, 4.0007, 3.9282, 3.7238, 3.6498& + &, 3.5605, 3.5211, 3.5009, 3.4859, 3.4785, 3.5621, 4.2623& + &, 3.0775, 2.8275, 4.0181, 3.3385, 3.5379, 3.5036, 3.2589& + &, 3.0804, 3.0094, 2.9003, 4.0869, 3.5088, 3.9105, 3.9833& + &, 3.7176, 3.5323, 3.4102, 3.3227, 4.2702, 4.0888, 3.7560& + &, 3.7687, 3.6681, 3.6405, 3.5569, 3.4990, 3.4659, 3.4433& + &, 3.4330, 3.4092, 3.8867, 4.0190, 3.7961, 3.6412, 3.5405& + &/) + r0ab(1261:1330)=(/& + &3.4681, 4.3538, 4.2136, 3.9381, 3.8912, 3.9681, 3.7909& + &, 3.6774, 3.6262, 3.5999, 3.5823, 3.5727, 3.5419, 4.0245& + &, 4.1874, 3.0893, 2.7917, 3.7262, 3.3518, 3.4241, 3.5433& + &, 3.2773, 3.0890, 2.9775, 2.9010, 3.8048, 3.5362, 3.7746& + &, 3.7911, 3.7511, 3.5495, 3.4149, 3.3177, 4.0129, 3.8370& + &, 3.7739, 3.7125, 3.7152, 3.7701, 3.5813, 3.5187, 3.4835& + &, 3.4595, 3.4439, 3.4242, 3.7476, 3.8239, 3.8346, 3.6627& + &, 3.5479, 3.4639, 4.1026, 3.9733, 3.9292, 3.8667, 3.9513& + &, 3.8959, 3.7698, 3.7089, 3.6765, 3.6548, 3.6409, 3.5398& + &, 3.8759, 3.9804, 4.0150, 2.9091, 2.7638, 3.5066, 3.3377& + &/) + r0ab(1331:1400)=(/& + &3.3481, 3.2633, 3.1810, 3.1428, 2.9872, 2.8837, 3.5929& + &, 3.5183, 3.6729, 3.6596, 3.6082, 3.5927, 3.4224, 3.2997& + &, 3.8190, 4.1865, 4.1114, 4.0540, 3.6325, 3.5697, 3.5561& + &, 3.5259, 3.4901, 3.4552, 3.4315, 3.4091, 3.6438, 3.6879& + &, 3.6832, 3.7043, 3.5557, 3.4466, 3.9203, 4.2919, 4.2196& + &, 4.1542, 3.7573, 3.7039, 3.6546, 3.6151, 3.5293, 3.4849& + &, 3.4552, 3.5192, 3.7673, 3.8359, 3.8525, 3.8901, 2.7806& + &, 2.7209, 3.3812, 3.4958, 3.2913, 3.1888, 3.0990, 3.0394& + &, 2.9789, 2.8582, 3.4716, 3.6883, 3.6105, 3.5704, 3.5059& + &, 3.4619, 3.4138, 3.2742, 3.7080, 3.9773, 3.9010, 3.8409& + &/) + r0ab(1401:1470)=(/& + &3.7944, 3.4465, 3.7235, 3.6808, 3.6453, 3.6168, 3.5844& + &, 3.5576, 3.5772, 3.5959, 3.5768, 3.5678, 3.5486, 3.4228& + &, 3.8107, 4.0866, 4.0169, 3.9476, 3.6358, 3.5800, 3.5260& + &, 3.4838, 3.4501, 3.4204, 3.3553, 3.6487, 3.6973, 3.7398& + &, 3.7405, 3.7459, 3.7380, 2.6848, 2.6740, 3.2925, 3.3386& + &, 3.2473, 3.1284, 3.0301, 2.9531, 2.9602, 2.8272, 3.3830& + &, 3.5358, 3.5672, 3.5049, 3.4284, 3.3621, 3.3001, 3.2451& + &, 3.6209, 3.8299, 3.7543, 3.6920, 3.6436, 3.3598, 3.5701& + &, 3.5266, 3.4904, 3.4590, 3.4364, 3.4077, 3.5287, 3.5280& + &, 3.4969, 3.4650, 3.4304, 3.3963, 3.7229, 3.9402, 3.8753& + &/) + r0ab(1471:1540)=(/& + &3.8035, 3.5499, 3.4913, 3.4319, 3.3873, 3.3520, 3.3209& + &, 3.2948, 3.5052, 3.6465, 3.6696, 3.6577, 3.6388, 3.6142& + &, 3.5889, 3.3968, 3.0122, 4.2241, 3.7887, 4.0049, 3.5384& + &, 3.2698, 3.1083, 2.9917, 2.9057, 4.3340, 3.9900, 4.6588& + &, 4.1278, 3.8125, 3.6189, 3.4851, 3.3859, 4.6531, 4.3134& + &, 4.2258, 4.1309, 4.0692, 4.0944, 3.9850, 3.9416, 3.9112& + &, 3.8873, 3.8736, 3.8473, 4.6027, 4.1538, 3.8994, 3.7419& + &, 3.6356, 3.5548, 4.8353, 4.5413, 4.3891, 4.3416, 4.3243& + &, 4.2753, 4.2053, 4.1790, 4.1685, 4.1585, 4.1536, 4.0579& + &, 4.1980, 4.4564, 4.2192, 4.0528, 3.9489, 3.8642, 5.0567& + &/) + r0ab(1541:1610)=(/& + &3.0630, 3.3271, 4.0432, 4.0046, 4.1555, 3.7426, 3.5130& + &, 3.5174, 3.2884, 3.1378, 4.1894, 4.2321, 4.1725, 4.1833& + &, 3.8929, 4.0544, 3.8118, 3.6414, 4.6373, 4.6268, 4.4750& + &, 4.4134, 4.3458, 3.8582, 4.2583, 4.1898, 4.1562, 4.1191& + &, 4.1069, 4.0639, 4.1257, 4.1974, 3.9532, 4.1794, 3.9660& + &, 3.8130, 4.8160, 4.8272, 4.6294, 4.5840, 4.0770, 4.0088& + &, 3.9103, 3.8536, 3.8324, 3.7995, 3.7826, 4.2294, 4.3380& + &, 4.4352, 4.1933, 4.4580, 4.2554, 4.1072, 5.0454, 5.1814& + &, 3.0632, 3.2662, 3.6432, 3.8088, 3.7910, 3.7381, 3.5093& + &, 3.5155, 3.3047, 3.1681, 3.7871, 3.9924, 4.0637, 4.1382& + &/) + r0ab(1611:1680)=(/& + &3.8591, 4.0164, 3.7878, 3.6316, 4.1741, 4.3166, 4.2395& + &, 4.1831, 4.1107, 3.5857, 4.0270, 3.9676, 3.9463, 3.9150& + &, 3.9021, 3.8708, 4.0240, 4.1551, 3.9108, 4.1337, 3.9289& + &, 3.7873, 4.3666, 4.5080, 4.4232, 4.3155, 3.8461, 3.8007& + &, 3.6991, 3.6447, 3.6308, 3.5959, 3.5749, 4.0359, 4.3124& + &, 4.3539, 4.1122, 4.3772, 4.1785, 4.0386, 4.7004, 4.8604& + &, 4.6261, 2.9455, 3.2470, 3.6108, 3.8522, 3.6625, 3.6598& + &, 3.4411, 3.4660, 3.2415, 3.0944, 3.7514, 4.0397, 3.9231& + &, 4.0561, 3.7860, 3.9845, 3.7454, 3.5802, 4.1366, 4.3581& + &, 4.2351, 4.2011, 4.1402, 3.5381, 4.0653, 4.0093, 3.9883& + &/) + r0ab(1681:1750)=(/& + &3.9570, 3.9429, 3.9112, 3.8728, 4.0682, 3.8351, 4.1054& + &, 3.8928, 3.7445, 4.3415, 4.5497, 4.3833, 4.3122, 3.8051& + &, 3.7583, 3.6622, 3.6108, 3.5971, 3.5628, 3.5408, 4.0780& + &, 4.0727, 4.2836, 4.0553, 4.3647, 4.1622, 4.0178, 4.5802& + &, 4.9125, 4.5861, 4.6201, 2.9244, 3.2241, 3.5848, 3.8293& + &, 3.6395, 3.6400, 3.4204, 3.4499, 3.2253, 3.0779, 3.7257& + &, 4.0170, 3.9003, 4.0372, 3.7653, 3.9672, 3.7283, 3.5630& + &, 4.1092, 4.3347, 4.2117, 4.1793, 4.1179, 3.5139, 4.0426& + &, 3.9867, 3.9661, 3.9345, 3.9200, 3.8883, 3.8498, 4.0496& + &, 3.8145, 4.0881, 3.8756, 3.7271, 4.3128, 4.5242, 4.3578& + &/) + r0ab(1751:1820)=(/& + &4.2870, 3.7796, 3.7318, 3.6364, 3.5854, 3.5726, 3.5378& + &, 3.5155, 4.0527, 4.0478, 4.2630, 4.0322, 4.3449, 4.1421& + &, 3.9975, 4.5499, 4.8825, 4.5601, 4.5950, 4.5702, 2.9046& + &, 3.2044, 3.5621, 3.8078, 3.6185, 3.6220, 3.4019, 3.4359& + &, 3.2110, 3.0635, 3.7037, 3.9958, 3.8792, 4.0194, 3.7460& + &, 3.9517, 3.7128, 3.5474, 4.0872, 4.3138, 4.1906, 4.1593& + &, 4.0973, 3.4919, 4.0216, 3.9657, 3.9454, 3.9134, 3.8986& + &, 3.8669, 3.8289, 4.0323, 3.7954, 4.0725, 3.8598, 3.7113& + &, 4.2896, 4.5021, 4.3325, 4.2645, 3.7571, 3.7083, 3.6136& + &, 3.5628, 3.5507, 3.5155, 3.4929, 4.0297, 4.0234, 4.2442& + &/) + r0ab(1821:1890)=(/& + &4.0112, 4.3274, 4.1240, 3.9793, 4.5257, 4.8568, 4.5353& + &, 4.5733, 4.5485, 4.5271, 2.8878, 3.1890, 3.5412, 3.7908& + &, 3.5974, 3.6078, 3.3871, 3.4243, 3.1992, 3.0513, 3.6831& + &, 3.9784, 3.8579, 4.0049, 3.7304, 3.9392, 3.7002, 3.5347& + &, 4.0657, 4.2955, 4.1705, 4.1424, 4.0800, 3.4717, 4.0043& + &, 3.9485, 3.9286, 3.8965, 3.8815, 3.8500, 3.8073, 4.0180& + &, 3.7796, 4.0598, 3.8470, 3.6983, 4.2678, 4.4830, 4.3132& + &, 4.2444, 3.7370, 3.6876, 3.5935, 3.5428, 3.5314, 3.4958& + &, 3.4730, 4.0117, 4.0043, 4.2287, 3.9939, 4.3134, 4.1096& + &, 3.9646, 4.5032, 4.8356, 4.5156, 4.5544, 4.5297, 4.5083& + &/) + r0ab(1891:1960)=(/& + &4.4896, 2.8709, 3.1737, 3.5199, 3.7734, 3.5802, 3.5934& + &, 3.3724, 3.4128, 3.1877, 3.0396, 3.6624, 3.9608, 3.8397& + &, 3.9893, 3.7145, 3.9266, 3.6877, 3.5222, 4.0448, 4.2771& + &, 4.1523, 4.1247, 4.0626, 3.4530, 3.9866, 3.9310, 3.9115& + &, 3.8792, 3.8641, 3.8326, 3.7892, 4.0025, 3.7636, 4.0471& + &, 3.8343, 3.6854, 4.2464, 4.4635, 4.2939, 4.2252, 3.7169& + &, 3.6675, 3.5739, 3.5235, 3.5126, 3.4768, 3.4537, 3.9932& + &, 3.9854, 4.2123, 3.9765, 4.2992, 4.0951, 3.9500, 4.4811& + &, 4.8135, 4.4959, 4.5351, 4.5105, 4.4891, 4.4705, 4.4515& + &, 2.8568, 3.1608, 3.5050, 3.7598, 3.5665, 3.5803, 3.3601& + &/) + r0ab(1961:2030)=(/& + &3.4031, 3.1779, 3.0296, 3.6479, 3.9471, 3.8262, 3.9773& + &, 3.7015, 3.9162, 3.6771, 3.5115, 4.0306, 4.2634, 4.1385& + &, 4.1116, 4.0489, 3.4366, 3.9732, 3.9176, 3.8983, 3.8659& + &, 3.8507, 3.8191, 3.7757, 3.9907, 3.7506, 4.0365, 3.8235& + &, 3.6745, 4.2314, 4.4490, 4.2792, 4.2105, 3.7003, 3.6510& + &, 3.5578, 3.5075, 3.4971, 3.4609, 3.4377, 3.9788, 3.9712& + &, 4.1997, 3.9624, 4.2877, 4.0831, 3.9378, 4.4655, 4.7974& + &, 4.4813, 4.5209, 4.4964, 4.4750, 4.4565, 4.4375, 4.4234& + &, 2.6798, 3.0151, 3.2586, 3.5292, 3.5391, 3.4902, 3.2887& + &, 3.3322, 3.1228, 2.9888, 3.4012, 3.7145, 3.7830, 3.6665& + &/) + r0ab(2031:2100)=(/& + &3.5898, 3.8077, 3.5810, 3.4265, 3.7726, 4.0307, 3.9763& + &, 3.8890, 3.8489, 3.2706, 3.7595, 3.6984, 3.6772, 3.6428& + &, 3.6243, 3.5951, 3.7497, 3.6775, 3.6364, 3.9203, 3.7157& + &, 3.5746, 3.9494, 4.2076, 4.1563, 4.0508, 3.5329, 3.4780& + &, 3.3731, 3.3126, 3.2846, 3.2426, 3.2135, 3.7491, 3.9006& + &, 3.8332, 3.8029, 4.1436, 3.9407, 3.7998, 4.1663, 4.5309& + &, 4.3481, 4.2911, 4.2671, 4.2415, 4.2230, 4.2047, 4.1908& + &, 4.1243, 2.5189, 2.9703, 3.3063, 3.6235, 3.4517, 3.3989& + &, 3.2107, 3.2434, 3.0094, 2.8580, 3.4253, 3.8157, 3.7258& + &, 3.6132, 3.5297, 3.7566, 3.5095, 3.3368, 3.7890, 4.1298& + &/) + r0ab(2101:2170)=(/& + &4.0190, 3.9573, 3.9237, 3.2677, 3.8480, 3.8157, 3.7656& + &, 3.7317, 3.7126, 3.6814, 3.6793, 3.6218, 3.5788, 3.8763& + &, 3.6572, 3.5022, 3.9737, 4.3255, 4.1828, 4.1158, 3.5078& + &, 3.4595, 3.3600, 3.3088, 3.2575, 3.2164, 3.1856, 3.8522& + &, 3.8665, 3.8075, 3.7772, 4.1391, 3.9296, 3.7772, 4.2134& + &, 4.7308, 4.3787, 4.3894, 4.3649, 4.3441, 4.3257, 4.3073& + &, 4.2941, 4.1252, 4.2427, 3.0481, 2.9584, 3.6919, 3.5990& + &, 3.8881, 3.4209, 3.1606, 3.1938, 2.9975, 2.8646, 3.8138& + &, 3.7935, 3.7081, 3.9155, 3.5910, 3.4808, 3.4886, 3.3397& + &, 4.1336, 4.1122, 3.9888, 3.9543, 3.8917, 3.5894, 3.8131& + &/) + r0ab(2171:2240)=(/& + &3.7635, 3.7419, 3.7071, 3.6880, 3.6574, 3.6546, 3.9375& + &, 3.6579, 3.5870, 3.6361, 3.5039, 4.3149, 4.2978, 4.1321& + &, 4.1298, 3.8164, 3.7680, 3.7154, 3.6858, 3.6709, 3.6666& + &, 3.6517, 3.8174, 3.8608, 4.1805, 3.9102, 3.8394, 3.8968& + &, 3.7673, 4.5274, 4.6682, 4.3344, 4.3639, 4.3384, 4.3162& + &, 4.2972, 4.2779, 4.2636, 4.0253, 4.1168, 4.1541, 2.8136& + &, 3.0951, 3.4635, 3.6875, 3.4987, 3.5183, 3.2937, 3.3580& + &, 3.1325, 2.9832, 3.6078, 3.8757, 3.7616, 3.9222, 3.6370& + &, 3.8647, 3.6256, 3.4595, 3.9874, 4.1938, 4.0679, 4.0430& + &, 3.9781, 3.3886, 3.9008, 3.8463, 3.8288, 3.7950, 3.7790& + &/) + r0ab(2241:2310)=(/& + &3.7472, 3.7117, 3.9371, 3.6873, 3.9846, 3.7709, 3.6210& + &, 4.1812, 4.3750, 4.2044, 4.1340, 3.6459, 3.5929, 3.5036& + &, 3.4577, 3.4528, 3.4146, 3.3904, 3.9014, 3.9031, 4.1443& + &, 3.8961, 4.2295, 4.0227, 3.8763, 4.4086, 4.7097, 4.4064& + &, 4.4488, 4.4243, 4.4029, 4.3842, 4.3655, 4.3514, 4.1162& + &, 4.2205, 4.1953, 4.2794, 2.8032, 3.0805, 3.4519, 3.6700& + &, 3.4827, 3.5050, 3.2799, 3.3482, 3.1233, 2.9747, 3.5971& + &, 3.8586, 3.7461, 3.9100, 3.6228, 3.8535, 3.6147, 3.4490& + &, 3.9764, 4.1773, 4.0511, 4.0270, 3.9614, 3.3754, 3.8836& + &, 3.8291, 3.8121, 3.7780, 3.7619, 3.7300, 3.6965, 3.9253& + &/) + r0ab(2311:2380)=(/& + &3.6734, 3.9733, 3.7597, 3.6099, 4.1683, 4.3572, 4.1862& + &, 4.1153, 3.6312, 3.5772, 3.4881, 3.4429, 3.4395, 3.4009& + &, 3.3766, 3.8827, 3.8868, 4.1316, 3.8807, 4.2164, 4.0092& + &, 3.8627, 4.3936, 4.6871, 4.3882, 4.4316, 4.4073, 4.3858& + &, 4.3672, 4.3485, 4.3344, 4.0984, 4.2036, 4.1791, 4.2622& + &, 4.2450, 2.7967, 3.0689, 3.4445, 3.6581, 3.4717, 3.4951& + &, 3.2694, 3.3397, 3.1147, 2.9661, 3.5898, 3.8468, 3.7358& + &, 3.9014, 3.6129, 3.8443, 3.6054, 3.4396, 3.9683, 4.1656& + &, 4.0394, 4.0158, 3.9498, 3.3677, 3.8718, 3.8164, 3.8005& + &, 3.7662, 3.7500, 3.7181, 3.6863, 3.9170, 3.6637, 3.9641& + &/) + r0ab(2381:2450)=(/& + &3.7503, 3.6004, 4.1590, 4.3448, 4.1739, 4.1029, 3.6224& + &, 3.5677, 3.4785, 3.4314, 3.4313, 3.3923, 3.3680, 3.8698& + &, 3.8758, 4.1229, 3.8704, 4.2063, 3.9987, 3.8519, 4.3832& + &, 4.6728, 4.3759, 4.4195, 4.3952, 4.3737, 4.3551, 4.3364& + &, 4.3223, 4.0861, 4.1911, 4.1676, 4.2501, 4.2329, 4.2208& + &, 2.7897, 3.0636, 3.4344, 3.6480, 3.4626, 3.4892, 3.2626& + &, 3.3344, 3.1088, 2.9597, 3.5804, 3.8359, 3.7251, 3.8940& + &, 3.6047, 3.8375, 3.5990, 3.4329, 3.9597, 4.1542, 4.0278& + &, 4.0048, 3.9390, 3.3571, 3.8608, 3.8056, 3.7899, 3.7560& + &, 3.7400, 3.7081, 3.6758, 3.9095, 3.6552, 3.9572, 3.7436& + &/) + r0ab(2451:2520)=(/& + &3.5933, 4.1508, 4.3337, 4.1624, 4.0916, 3.6126, 3.5582& + &, 3.4684, 3.4212, 3.4207, 3.3829, 3.3586, 3.8604, 3.8658& + &, 4.1156, 3.8620, 4.1994, 3.9917, 3.8446, 4.3750, 4.6617& + &, 4.3644, 4.4083, 4.3840, 4.3625, 4.3439, 4.3253, 4.3112& + &, 4.0745, 4.1807, 4.1578, 4.2390, 4.2218, 4.2097, 4.1986& + &, 2.8395, 3.0081, 3.3171, 3.4878, 3.5360, 3.5145, 3.2809& + &, 3.3307, 3.1260, 2.9940, 3.4741, 3.6675, 3.7832, 3.6787& + &, 3.6156, 3.8041, 3.5813, 3.4301, 3.8480, 3.9849, 3.9314& + &, 3.8405, 3.8029, 3.2962, 3.7104, 3.6515, 3.6378, 3.6020& + &, 3.5849, 3.5550, 3.7494, 3.6893, 3.6666, 3.9170, 3.7150& + &/) + r0ab(2521:2590)=(/& + &3.5760, 4.0268, 4.1596, 4.1107, 3.9995, 3.5574, 3.5103& + &, 3.4163, 3.3655, 3.3677, 3.3243, 3.2975, 3.7071, 3.9047& + &, 3.8514, 3.8422, 3.8022, 3.9323, 3.7932, 4.2343, 4.4583& + &, 4.3115, 4.2457, 4.2213, 4.1945, 4.1756, 4.1569, 4.1424& + &, 4.0620, 4.0494, 3.9953, 4.0694, 4.0516, 4.0396, 4.0280& + &, 4.0130, 2.9007, 2.9674, 3.8174, 3.5856, 3.6486, 3.5339& + &, 3.2832, 3.3154, 3.1144, 2.9866, 3.9618, 3.8430, 3.9980& + &, 3.8134, 3.6652, 3.7985, 3.5756, 3.4207, 4.4061, 4.2817& + &, 4.1477, 4.0616, 3.9979, 3.6492, 3.8833, 3.8027, 3.7660& + &, 3.7183, 3.6954, 3.6525, 3.9669, 3.8371, 3.7325, 3.9160& + &/) + r0ab(2591:2660)=(/& + &3.7156, 3.5714, 4.6036, 4.4620, 4.3092, 4.2122, 3.8478& + &, 3.7572, 3.6597, 3.5969, 3.5575, 3.5386, 3.5153, 3.7818& + &, 4.1335, 4.0153, 3.9177, 3.8603, 3.9365, 3.7906, 4.7936& + &, 4.7410, 4.5461, 4.5662, 4.5340, 4.5059, 4.4832, 4.4604& + &, 4.4429, 4.2346, 4.4204, 4.3119, 4.3450, 4.3193, 4.3035& + &, 4.2933, 4.1582, 4.2450, 2.8559, 2.9050, 3.8325, 3.5442& + &, 3.5077, 3.4905, 3.2396, 3.2720, 3.0726, 2.9467, 3.9644& + &, 3.8050, 3.8981, 3.7762, 3.6216, 3.7531, 3.5297, 3.3742& + &, 4.3814, 4.2818, 4.1026, 4.0294, 3.9640, 3.6208, 3.8464& + &, 3.7648, 3.7281, 3.6790, 3.6542, 3.6117, 3.8650, 3.8010& + &/) + r0ab(2661:2730)=(/& + &3.6894, 3.8713, 3.6699, 3.5244, 4.5151, 4.4517, 4.2538& + &, 4.1483, 3.8641, 3.7244, 3.6243, 3.5589, 3.5172, 3.4973& + &, 3.4715, 3.7340, 4.0316, 3.9958, 3.8687, 3.8115, 3.8862& + &, 3.7379, 4.7091, 4.7156, 4.5199, 4.5542, 4.5230, 4.4959& + &, 4.4750, 4.4529, 4.4361, 4.1774, 4.3774, 4.2963, 4.3406& + &, 4.3159, 4.3006, 4.2910, 4.1008, 4.1568, 4.0980, 2.8110& + &, 2.8520, 3.7480, 3.5105, 3.4346, 3.3461, 3.1971, 3.2326& + &, 3.0329, 2.9070, 3.8823, 3.7928, 3.8264, 3.7006, 3.5797& + &, 3.7141, 3.4894, 3.3326, 4.3048, 4.2217, 4.0786, 3.9900& + &, 3.9357, 3.6331, 3.8333, 3.7317, 3.6957, 3.6460, 3.6197& + &/) + r0ab(2731:2800)=(/& + &3.5779, 3.7909, 3.7257, 3.6476, 3.5729, 3.6304, 3.4834& + &, 4.4368, 4.3921, 4.2207, 4.1133, 3.8067, 3.7421, 3.6140& + &, 3.5491, 3.5077, 3.4887, 3.4623, 3.6956, 3.9568, 3.8976& + &, 3.8240, 3.7684, 3.8451, 3.6949, 4.6318, 4.6559, 4.4533& + &, 4.4956, 4.4641, 4.4366, 4.4155, 4.3936, 4.3764, 4.1302& + &, 4.3398, 4.2283, 4.2796, 4.2547, 4.2391, 4.2296, 4.0699& + &, 4.1083, 4.0319, 3.9855, 2.7676, 2.8078, 3.6725, 3.4804& + &, 3.3775, 3.2411, 3.1581, 3.1983, 2.9973, 2.8705, 3.8070& + &, 3.7392, 3.7668, 3.6263, 3.5402, 3.6807, 3.4545, 3.2962& + &, 4.2283, 4.1698, 4.0240, 3.9341, 3.8711, 3.5489, 3.7798& + &/) + r0ab(2801:2870)=(/& + &3.7000, 3.6654, 3.6154, 3.5882, 3.5472, 3.7289, 3.6510& + &, 3.6078, 3.5355, 3.5963, 3.4480, 4.3587, 4.3390, 4.1635& + &, 4.0536, 3.7193, 3.6529, 3.5512, 3.4837, 3.4400, 3.4191& + &, 3.3891, 3.6622, 3.8934, 3.8235, 3.7823, 3.7292, 3.8106& + &, 3.6589, 4.5535, 4.6013, 4.3961, 4.4423, 4.4109, 4.3835& + &, 4.3625, 4.3407, 4.3237, 4.0863, 4.2835, 4.1675, 4.2272& + &, 4.2025, 4.1869, 4.1774, 4.0126, 4.0460, 3.9815, 3.9340& + &, 3.8955, 2.6912, 2.7604, 3.6037, 3.4194, 3.3094, 3.1710& + &, 3.0862, 3.1789, 2.9738, 2.8427, 3.7378, 3.6742, 3.6928& + &, 3.5512, 3.4614, 3.4087, 3.4201, 3.2607, 4.1527, 4.0977& + &/) + r0ab(2871:2940)=(/& + &3.9523, 3.8628, 3.8002, 3.4759, 3.7102, 3.6466, 3.6106& + &, 3.5580, 3.5282, 3.4878, 3.6547, 3.5763, 3.5289, 3.5086& + &, 3.5593, 3.4099, 4.2788, 4.2624, 4.0873, 3.9770, 3.6407& + &, 3.5743, 3.5178, 3.4753, 3.3931, 3.3694, 3.3339, 3.6002& + &, 3.8164, 3.7478, 3.7028, 3.6952, 3.7669, 3.6137, 4.4698& + &, 4.5488, 4.3168, 4.3646, 4.3338, 4.3067, 4.2860, 4.2645& + &, 4.2478, 4.0067, 4.2349, 4.0958, 4.1543, 4.1302, 4.1141& + &, 4.1048, 3.9410, 3.9595, 3.8941, 3.8465, 3.8089, 3.7490& + &, 2.7895, 2.5849, 3.6484, 3.0162, 3.1267, 3.2125, 3.0043& + &, 2.9572, 2.8197, 2.7261, 3.7701, 3.2446, 3.5239, 3.4696& + &/) + r0ab(2941:3010)=(/& + &3.4261, 3.3508, 3.1968, 3.0848, 4.1496, 3.6598, 3.5111& + &, 3.4199, 3.3809, 3.5382, 3.2572, 3.2100, 3.1917, 3.1519& + &, 3.1198, 3.1005, 3.5071, 3.5086, 3.5073, 3.4509, 3.3120& + &, 3.2082, 4.2611, 3.8117, 3.6988, 3.5646, 3.6925, 3.6295& + &, 3.5383, 3.4910, 3.4625, 3.4233, 3.4007, 3.2329, 3.6723& + &, 3.6845, 3.6876, 3.6197, 3.4799, 3.3737, 4.4341, 4.0525& + &, 3.9011, 3.8945, 3.8635, 3.8368, 3.8153, 3.7936, 3.7758& + &, 3.4944, 3.4873, 3.9040, 3.7110, 3.6922, 3.6799, 3.6724& + &, 3.5622, 3.6081, 3.5426, 3.4922, 3.4498, 3.3984, 3.4456& + &, 2.7522, 2.5524, 3.5742, 2.9508, 3.0751, 3.0158, 2.9644& + &/) + r0ab(3011:3080)=(/& + &2.8338, 2.7891, 2.6933, 3.6926, 3.1814, 3.4528, 3.4186& + &, 3.3836, 3.2213, 3.1626, 3.0507, 4.0548, 3.5312, 3.4244& + &, 3.3409, 3.2810, 3.4782, 3.1905, 3.1494, 3.1221, 3.1128& + &, 3.0853, 3.0384, 3.4366, 3.4562, 3.4638, 3.3211, 3.2762& + &, 3.1730, 4.1632, 3.6825, 3.5822, 3.4870, 3.6325, 3.5740& + &, 3.4733, 3.4247, 3.3969, 3.3764, 3.3525, 3.1984, 3.5989& + &, 3.6299, 3.6433, 3.4937, 3.4417, 3.3365, 4.3304, 3.9242& + &, 3.7793, 3.7623, 3.7327, 3.7071, 3.6860, 3.6650, 3.6476& + &, 3.3849, 3.3534, 3.8216, 3.5870, 3.5695, 3.5584, 3.5508& + &, 3.4856, 3.5523, 3.4934, 3.4464, 3.4055, 3.3551, 3.3888& + &/) + r0ab(3081:3150)=(/& + &3.3525, 2.7202, 2.5183, 3.4947, 2.8731, 3.0198, 3.1457& + &, 2.9276, 2.7826, 2.7574, 2.6606, 3.6090, 3.0581, 3.3747& + &, 3.3677, 3.3450, 3.1651, 3.1259, 3.0147, 3.9498, 3.3857& + &, 3.2917, 3.2154, 3.1604, 3.4174, 3.0735, 3.0342, 3.0096& + &, 3.0136, 2.9855, 2.9680, 3.3604, 3.4037, 3.4243, 3.2633& + &, 3.1810, 3.1351, 4.0557, 3.5368, 3.4526, 3.3699, 3.5707& + &, 3.5184, 3.4085, 3.3595, 3.3333, 3.3143, 3.3041, 3.1094& + &, 3.5193, 3.5745, 3.6025, 3.4338, 3.3448, 3.2952, 4.2158& + &, 3.7802, 3.6431, 3.6129, 3.5853, 3.5610, 3.5406, 3.5204& + &, 3.5036, 3.2679, 3.2162, 3.7068, 3.4483, 3.4323, 3.4221& + &/) + r0ab(3151:3220)=(/& + &3.4138, 3.3652, 3.4576, 3.4053, 3.3618, 3.3224, 3.2711& + &, 3.3326, 3.2950, 3.2564, 2.5315, 2.6104, 3.2734, 3.2299& + &, 3.1090, 2.9942, 2.9159, 2.8324, 2.8350, 2.7216, 3.3994& + &, 3.4475, 3.4354, 3.3438, 3.2807, 3.2169, 3.2677, 3.1296& + &, 3.7493, 3.8075, 3.6846, 3.6104, 3.5577, 3.2052, 3.4803& + &, 3.4236, 3.3845, 3.3640, 3.3365, 3.3010, 3.3938, 3.3624& + &, 3.3440, 3.3132, 3.4035, 3.2754, 3.8701, 3.9523, 3.8018& + &, 3.7149, 3.3673, 3.3199, 3.2483, 3.2069, 3.1793, 3.1558& + &, 3.1395, 3.4097, 3.5410, 3.5228, 3.5116, 3.4921, 3.4781& + &, 3.4690, 4.0420, 4.1759, 4.0078, 4.0450, 4.0189, 3.9952& + &/) + r0ab(3221:3290)=(/& + &3.9770, 3.9583, 3.9434, 3.7217, 3.8228, 3.7826, 3.8640& + &, 3.8446, 3.8314, 3.8225, 3.6817, 3.7068, 3.6555, 3.6159& + &, 3.5831, 3.5257, 3.2133, 3.1689, 3.1196, 3.3599, 2.9852& + &, 2.7881, 3.5284, 3.3493, 3.6958, 3.3642, 3.1568, 3.0055& + &, 2.9558, 2.8393, 3.6287, 3.5283, 4.1511, 3.8259, 3.6066& + &, 3.4527, 3.3480, 3.2713, 3.9037, 3.8361, 3.8579, 3.7311& + &, 3.6575, 3.5176, 3.5693, 3.5157, 3.4814, 3.4559, 3.4445& + &, 3.4160, 4.1231, 3.8543, 3.6816, 3.5602, 3.4798, 3.4208& + &, 4.0542, 4.0139, 4.0165, 3.9412, 3.7698, 3.6915, 3.6043& + &, 3.5639, 3.5416, 3.5247, 3.5153, 3.5654, 4.2862, 4.0437& + &/) + r0ab(3291:3360)=(/& + &3.8871, 3.7741, 3.6985, 3.6413, 4.2345, 4.3663, 4.3257& + &, 4.0869, 4.0612, 4.0364, 4.0170, 3.9978, 3.9834, 3.9137& + &, 3.8825, 3.8758, 3.9143, 3.8976, 3.8864, 3.8768, 3.9190& + &, 4.1613, 4.0566, 3.9784, 3.9116, 3.8326, 3.7122, 3.6378& + &, 3.5576, 3.5457, 4.3127, 3.1160, 2.8482, 4.0739, 3.3599& + &, 3.5698, 3.5366, 3.2854, 3.1039, 2.9953, 2.9192, 4.1432& + &, 3.5320, 3.9478, 4.0231, 3.7509, 3.5604, 3.4340, 3.3426& + &, 4.3328, 3.8288, 3.7822, 3.7909, 3.6907, 3.6864, 3.5793& + &, 3.5221, 3.4883, 3.4649, 3.4514, 3.4301, 3.9256, 4.0596& + &, 3.8307, 3.6702, 3.5651, 3.4884, 4.4182, 4.2516, 3.9687& + &/) + r0ab(3361:3430)=(/& + &3.9186, 3.9485, 3.8370, 3.7255, 3.6744, 3.6476, 3.6295& + &, 3.6193, 3.5659, 4.0663, 4.2309, 4.0183, 3.8680, 3.7672& + &, 3.6923, 4.5240, 4.4834, 4.1570, 4.3204, 4.2993, 4.2804& + &, 4.2647, 4.2481, 4.2354, 3.8626, 3.8448, 4.2267, 4.1799& + &, 4.1670, 3.8738, 3.8643, 3.8796, 4.0575, 4.0354, 3.9365& + &, 3.8611, 3.7847, 3.7388, 3.6826, 3.6251, 3.5492, 4.0889& + &, 4.2764, 3.1416, 2.8325, 3.7735, 3.3787, 3.4632, 3.5923& + &, 3.3214, 3.1285, 3.0147, 2.9366, 3.8527, 3.5602, 3.8131& + &, 3.8349, 3.7995, 3.5919, 3.4539, 3.3540, 4.0654, 3.8603& + &, 3.7972, 3.7358, 3.7392, 3.8157, 3.6055, 3.5438, 3.5089& + &/) + r0ab(3431:3500)=(/& + &3.4853, 3.4698, 3.4508, 3.7882, 3.8682, 3.8837, 3.7055& + &, 3.5870, 3.5000, 4.1573, 4.0005, 3.9568, 3.8936, 3.9990& + &, 3.9433, 3.8172, 3.7566, 3.7246, 3.7033, 3.6900, 3.5697& + &, 3.9183, 4.0262, 4.0659, 3.8969, 3.7809, 3.6949, 4.2765& + &, 4.2312, 4.1401, 4.0815, 4.0580, 4.0369, 4.0194, 4.0017& + &, 3.9874, 3.8312, 3.8120, 3.9454, 3.9210, 3.9055, 3.8951& + &, 3.8866, 3.8689, 3.9603, 3.9109, 3.9122, 3.8233, 3.7438& + &, 3.7436, 3.6981, 3.6555, 3.5452, 3.9327, 4.0658, 4.1175& + &, 2.9664, 2.8209, 3.5547, 3.3796, 3.3985, 3.3164, 3.2364& + &, 3.1956, 3.0370, 2.9313, 3.6425, 3.5565, 3.7209, 3.7108& + &/) + r0ab(3501:3570)=(/& + &3.6639, 3.6484, 3.4745, 3.3492, 3.8755, 4.2457, 3.7758& + &, 3.7161, 3.6693, 3.6155, 3.5941, 3.5643, 3.5292, 3.4950& + &, 3.4720, 3.4503, 3.6936, 3.7392, 3.7388, 3.7602, 3.6078& + &, 3.4960, 3.9800, 4.3518, 4.2802, 3.8580, 3.8056, 3.7527& + &, 3.7019, 3.6615, 3.5768, 3.5330, 3.5038, 3.5639, 3.8192& + &, 3.8883, 3.9092, 3.9478, 3.7995, 3.6896, 4.1165, 4.5232& + &, 4.4357, 4.4226, 4.4031, 4.3860, 4.3721, 4.3580, 4.3466& + &, 4.2036, 4.2037, 3.8867, 4.2895, 4.2766, 4.2662, 4.2598& + &, 3.8408, 3.9169, 3.8681, 3.8250, 3.7855, 3.7501, 3.6753& + &, 3.5499, 3.4872, 3.5401, 3.8288, 3.9217, 3.9538, 4.0054& + &/) + r0ab(3571:3640)=(/& + &2.8388, 2.7890, 3.4329, 3.5593, 3.3488, 3.2486, 3.1615& + &, 3.1000, 3.0394, 2.9165, 3.5267, 3.7479, 3.6650, 3.6263& + &, 3.5658, 3.5224, 3.4762, 3.3342, 3.7738, 4.0333, 3.9568& + &, 3.8975, 3.8521, 3.4929, 3.7830, 3.7409, 3.7062, 3.6786& + &, 3.6471, 3.6208, 3.6337, 3.6519, 3.6363, 3.6278, 3.6110& + &, 3.4825, 3.8795, 4.1448, 4.0736, 4.0045, 3.6843, 3.6291& + &, 3.5741, 3.5312, 3.4974, 3.4472, 3.4034, 3.7131, 3.7557& + &, 3.7966, 3.8005, 3.8068, 3.8015, 3.6747, 4.0222, 4.3207& + &, 4.2347, 4.2191, 4.1990, 4.1811, 4.1666, 4.1521, 4.1401& + &, 3.9970, 3.9943, 3.9592, 4.0800, 4.0664, 4.0559, 4.0488& + &/) + r0ab(3641:3710)=(/& + &3.9882, 4.0035, 3.9539, 3.9138, 3.8798, 3.8355, 3.5359& + &, 3.4954, 3.3962, 3.5339, 3.7595, 3.8250, 3.8408, 3.8600& + &, 3.8644, 2.7412, 2.7489, 3.3374, 3.3950, 3.3076, 3.1910& + &, 3.0961, 3.0175, 3.0280, 2.8929, 3.4328, 3.5883, 3.6227& + &, 3.5616, 3.4894, 3.4241, 3.3641, 3.3120, 3.6815, 3.8789& + &, 3.8031, 3.7413, 3.6939, 3.4010, 3.6225, 3.5797, 3.5443& + &, 3.5139, 3.4923, 3.4642, 3.5860, 3.5849, 3.5570, 3.5257& + &, 3.4936, 3.4628, 3.7874, 3.9916, 3.9249, 3.8530, 3.5932& + &, 3.5355, 3.4757, 3.4306, 3.3953, 3.3646, 3.3390, 3.5637& + &, 3.7053, 3.7266, 3.7177, 3.6996, 3.6775, 3.6558, 3.9331& + &/) + r0ab(3711:3780)=(/& + &4.1655, 4.0879, 4.0681, 4.0479, 4.0299, 4.0152, 4.0006& + &, 3.9883, 3.8500, 3.8359, 3.8249, 3.9269, 3.9133, 3.9025& + &, 3.8948, 3.8422, 3.8509, 3.7990, 3.7570, 3.7219, 3.6762& + &, 3.4260, 3.3866, 3.3425, 3.5294, 3.7022, 3.7497, 3.7542& + &, 3.7494, 3.7370, 3.7216, 3.4155, 3.0522, 4.2541, 3.8218& + &, 4.0438, 3.5875, 3.3286, 3.1682, 3.0566, 2.9746, 4.3627& + &, 4.0249, 4.6947, 4.1718, 3.8639, 3.6735, 3.5435, 3.4479& + &, 4.6806, 4.3485, 4.2668, 4.1690, 4.1061, 4.1245, 4.0206& + &, 3.9765, 3.9458, 3.9217, 3.9075, 3.8813, 3.9947, 4.1989& + &, 3.9507, 3.7960, 3.6925, 3.6150, 4.8535, 4.5642, 4.4134& + &/) + r0ab(3781:3850)=(/& + &4.3688, 4.3396, 4.2879, 4.2166, 4.1888, 4.1768, 4.1660& + &, 4.1608, 4.0745, 4.2289, 4.4863, 4.2513, 4.0897, 3.9876& + &, 3.9061, 5.0690, 5.0446, 4.6186, 4.6078, 4.5780, 4.5538& + &, 4.5319, 4.5101, 4.4945, 4.1912, 4.2315, 4.5534, 4.4373& + &, 4.4224, 4.4120, 4.4040, 4.2634, 4.7770, 4.6890, 4.6107& + &, 4.5331, 4.4496, 4.4082, 4.3095, 4.2023, 4.0501, 4.2595& + &, 4.5497, 4.3056, 4.1506, 4.0574, 3.9725, 5.0796, 3.0548& + &, 3.3206, 3.8132, 3.9720, 3.7675, 3.7351, 3.5167, 3.5274& + &, 3.3085, 3.1653, 3.9500, 4.1730, 4.0613, 4.1493, 3.8823& + &, 4.0537, 3.8200, 3.6582, 4.3422, 4.5111, 4.3795, 4.3362& + &/) + r0ab(3851:3920)=(/& + &4.2751, 3.7103, 4.1973, 4.1385, 4.1129, 4.0800, 4.0647& + &, 4.0308, 4.0096, 4.1619, 3.9360, 4.1766, 3.9705, 3.8262& + &, 4.5348, 4.7025, 4.5268, 4.5076, 3.9562, 3.9065, 3.8119& + &, 3.7605, 3.7447, 3.7119, 3.6916, 4.1950, 4.2110, 4.3843& + &, 4.1631, 4.4427, 4.2463, 4.1054, 4.7693, 5.0649, 4.7365& + &, 4.7761, 4.7498, 4.7272, 4.7076, 4.6877, 4.6730, 4.4274& + &, 4.5473, 4.5169, 4.5975, 4.5793, 4.5667, 4.5559, 4.3804& + &, 4.6920, 4.6731, 4.6142, 4.5600, 4.4801, 4.0149, 3.8856& + &, 3.7407, 4.1545, 4.2253, 4.4229, 4.1923, 4.5022, 4.3059& + &, 4.1591, 4.7883, 4.9294, 3.3850, 3.4208, 3.7004, 3.8800& + &/) + r0ab(3921:3990)=(/& + &3.9886, 3.9040, 3.6719, 3.6547, 3.4625, 3.3370, 3.8394& + &, 4.0335, 4.2373, 4.3023, 4.0306, 4.1408, 3.9297, 3.7857& + &, 4.1907, 4.3230, 4.2664, 4.2173, 4.1482, 3.6823, 4.0711& + &, 4.0180, 4.0017, 3.9747, 3.9634, 3.9383, 4.1993, 4.3205& + &, 4.0821, 4.2547, 4.0659, 3.9359, 4.3952, 4.5176, 4.3888& + &, 4.3607, 3.9583, 3.9280, 3.8390, 3.7971, 3.7955, 3.7674& + &, 3.7521, 4.1062, 4.3633, 4.2991, 4.2767, 4.4857, 4.3039& + &, 4.1762, 4.6197, 4.8654, 4.6633, 4.5878, 4.5640, 4.5422& + &, 4.5231, 4.5042, 4.4901, 4.3282, 4.3978, 4.3483, 4.4202& + &, 4.4039, 4.3926, 4.3807, 4.2649, 4.6135, 4.5605, 4.5232& + &/) + r0ab(3991:4060)=(/& + &4.4676, 4.3948, 4.0989, 3.9864, 3.8596, 4.0942, 4.2720& + &, 4.3270, 4.3022, 4.5410, 4.3576, 4.2235, 4.6545, 4.7447& + &, 4.7043, 3.0942, 3.2075, 3.5152, 3.6659, 3.8289, 3.7459& + &, 3.5156, 3.5197, 3.3290, 3.2069, 3.6702, 3.8448, 4.0340& + &, 3.9509, 3.8585, 3.9894, 3.7787, 3.6365, 4.1425, 4.1618& + &, 4.0940, 4.0466, 3.9941, 3.5426, 3.8952, 3.8327, 3.8126& + &, 3.7796, 3.7635, 3.7356, 4.0047, 3.9655, 3.9116, 4.1010& + &, 3.9102, 3.7800, 4.2964, 4.3330, 4.2622, 4.2254, 3.8195& + &, 3.7560, 3.6513, 3.5941, 3.5810, 3.5420, 3.5178, 3.8861& + &, 4.1459, 4.1147, 4.0772, 4.3120, 4.1207, 3.9900, 4.4733& + &/) + r0ab(4061:4130)=(/& + &4.6157, 4.4580, 4.4194, 4.3954, 4.3739, 4.3531, 4.3343& + &, 4.3196, 4.2140, 4.2339, 4.1738, 4.2458, 4.2278, 4.2158& + &, 4.2039, 4.1658, 4.3595, 4.2857, 4.2444, 4.1855, 4.1122& + &, 3.7839, 3.6879, 3.5816, 3.8633, 4.1585, 4.1402, 4.1036& + &, 4.3694, 4.1735, 4.0368, 4.5095, 4.5538, 4.5240, 4.4252& + &, 3.0187, 3.1918, 3.5127, 3.6875, 3.7404, 3.6943, 3.4702& + &, 3.4888, 3.2914, 3.1643, 3.6669, 3.8724, 3.9940, 4.0816& + &, 3.8054, 3.9661, 3.7492, 3.6024, 4.0428, 4.1951, 4.1466& + &, 4.0515, 4.0075, 3.5020, 3.9158, 3.8546, 3.8342, 3.8008& + &, 3.7845, 3.7549, 3.9602, 3.8872, 3.8564, 4.0793, 3.8835& + &/) + r0ab(4131:4200)=(/& + &3.7495, 4.2213, 4.3704, 4.3300, 4.2121, 3.7643, 3.7130& + &, 3.6144, 3.5599, 3.5474, 3.5093, 3.4853, 3.9075, 4.1115& + &, 4.0473, 4.0318, 4.2999, 4.1050, 3.9710, 4.4320, 4.6706& + &, 4.5273, 4.4581, 4.4332, 4.4064, 4.3873, 4.3684, 4.3537& + &, 4.2728, 4.2549, 4.2032, 4.2794, 4.2613, 4.2491, 4.2375& + &, 4.2322, 4.3665, 4.3061, 4.2714, 4.2155, 4.1416, 3.7660& + &, 3.6628, 3.5476, 3.8790, 4.1233, 4.0738, 4.0575, 4.3575& + &, 4.1586, 4.0183, 4.4593, 4.5927, 4.4865, 4.3813, 4.4594& + &, 2.9875, 3.1674, 3.4971, 3.6715, 3.7114, 3.6692, 3.4446& + &, 3.4676, 3.2685, 3.1405, 3.6546, 3.8579, 3.9637, 4.0581& + &/) + r0ab(4201:4270)=(/& + &3.7796, 3.9463, 3.7275, 3.5792, 4.0295, 4.1824, 4.1247& + &, 4.0357, 3.9926, 3.4827, 3.9007, 3.8392, 3.8191, 3.7851& + &, 3.7687, 3.7387, 3.9290, 3.8606, 3.8306, 4.0601, 3.8625& + &, 3.7269, 4.2062, 4.3566, 4.3022, 4.1929, 3.7401, 3.6888& + &, 3.5900, 3.5350, 3.5226, 3.4838, 3.4594, 3.8888, 4.0813& + &, 4.0209, 4.0059, 4.2810, 4.0843, 3.9486, 4.4162, 4.6542& + &, 4.5005, 4.4444, 4.4196, 4.3933, 4.3741, 4.3552, 4.3406& + &, 4.2484, 4.2413, 4.1907, 4.2656, 4.2474, 4.2352, 4.2236& + &, 4.2068, 4.3410, 4.2817, 4.2479, 4.1921, 4.1182, 3.7346& + &, 3.6314, 3.5168, 3.8582, 4.0927, 4.0469, 4.0313, 4.3391& + &/) + r0ab(4271:4340)=(/& + &4.1381, 3.9962, 4.4429, 4.5787, 4.4731, 4.3588, 4.4270& + &, 4.3957, 2.9659, 3.1442, 3.4795, 3.6503, 3.6814, 3.6476& + &, 3.4222, 3.4491, 3.2494, 3.1209, 3.6324, 3.8375, 3.9397& + &, 3.8311, 3.7581, 3.9274, 3.7085, 3.5598, 4.0080, 4.1641& + &, 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989& + &, 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412& + &, 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293& + &, 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663& + &, 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928& + &, 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358& + &/) + r0ab(4341:4410)=(/& + &4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161& + &, 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932& + &, 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099& + &, 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365& + &, 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465& + &, 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009& + &, 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150& + &, 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744& + &, 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036& + &, 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862& + &/) + r0ab(4411:4465)=(/& + &4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783& + &, 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689& + &, 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868& + &, 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587& + &, 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260& + &, 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914& + &, 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769& + &, 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341& + &/) + + k=0 + do i=1,max_elem + do j=1,i + k=k+1 + r(i,j)=r0ab(k)/autoaa + r(j,i)=r0ab(k)/autoaa + enddo + enddo + +end subroutine setr0ab + +subroutine outg(nat,g,fname) + use xtb_mctc_accuracy, only: wp + implicit none + integer nat,i + real(wp) :: g(3,nat) + character(len=*) fname + + open(unit=142,file=fname) + +! write(*,*)'Gradient : ', fname +! write(*,*) + do i=1,nat + write(142,'(3E22.14)')g(1:3,i) +! write(*,'(3D22.14)')g(1:3,i) + enddo + + close(142) + +end subroutine outg + +integer function lin(i1,i2) +integer i1,i2,idum1,idum2 +idum1=max(i1,i2) +idum2=min(i1,i2) +lin=idum2+idum1*(idum1-1)/2 +return +end diff --git a/src/dftd4.f90 b/src/dftd4.f90 new file mode 100644 index 0000000..664870f --- /dev/null +++ b/src/dftd4.f90 @@ -0,0 +1,2478 @@ +module dftd4 + use xtb_mctc_accuracy, only: wp + implicit none + + real(wp) :: pi,thopi,ootpi + parameter ( pi = 3.141592653589793238462643383279502884197_wp ) + parameter ( thopi = 3._wp/pi ) + parameter ( ootpi = 0.5_wp/pi ) + + real(wp) :: k1,k4,k5,k6 +! global ad hoc parameters + parameter (k1=16.0) + +! new parameter set for covalent coordination number + parameter (k4=4.10451_wp) + parameter (k5=19.08857_wp) +! the k6 parameter is not included in the original publication, +! but is strictly necessary to obtain resonable results, beware. + parameter (k6=2*11.28174_wp**2) + + real(wp),parameter :: zeff(*) = (/ & + & 1,2, & + & 3,4,5,6,7,8,9,10, & + & 11,12,13,14,15,16,17,18, & + & 19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36, & + & 9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26, & + & 9,10,11,30,31,32,33,34,35,36,37,38,39,40,41,42,43, & + & 12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/) + +! Semiempirical Evaluation of the GlobalHardness of the Atoms of 103 +! Elements of the Periodic Table Using the Most Probable Radii as +! their Size Descriptors DULAL C. GHOSH, NAZMUL ISLAM 2009 in +! Wiley InterScience (www.interscience.wiley.com). +! DOI 10.1002/qua.22202 +! values in the paper multiplied by two because +! (ii:ii)=(IP-EA)=d^2 E/dN^2 but the hardness +! definition they use is 1/2d^2 E/dN^2 (in Eh) + real(wp),parameter :: gam(*) = (/ & + &0.47259288,0.92203391,0.17452888,0.25700733,0.33949086,0.42195412, & + &0.50438193,0.58691863,0.66931351,0.75191607,0.17964105,0.22157276, & + &0.26348578,0.30539645,0.34734014,0.38924725,0.43115670,0.47308269, & + &0.17105469,0.20276244,0.21007322,0.21739647,0.22471039,0.23201501, & + &0.23933969,0.24665638,0.25398255,0.26128863,0.26859476,0.27592565, & + &0.30762999,0.33931580,0.37235985,0.40273549,0.43445776,0.46611708, & + &0.15585079,0.18649324,0.19356210,0.20063311,0.20770522,0.21477254, & + &0.22184614,0.22891872,0.23598621,0.24305612,0.25013018,0.25719937, & + &0.28784780,0.31848673,0.34912431,0.37976593,0.41040808,0.44105777, & + &0.05019332,0.06762570,0.08504445,0.10247736,0.11991105,0.13732772, & + &0.15476297,0.17218265,0.18961288,0.20704760,0.22446752,0.24189645, & + &0.25932503,0.27676094,0.29418231,0.31159587,0.32902274,0.34592298, & + &0.36388048,0.38130586,0.39877476,0.41614298,0.43364510,0.45104014, & + &0.46848986,0.48584550,0.12526730,0.14268677,0.16011615,0.17755889, & + &0.19497557,0.21240778,0.07263525,0.09422158,0.09920295,0.10418621, & + &0.14235633,0.16394294,0.18551941,0.22370139 /) + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! This was added for QCxMS (former aocommon), only needed for subr, 'eself' + real(wp),parameter :: gam3(*) = (/ & + &-0.02448,0.178614,0.194034,0.154068,0.173892,0.167160,0.156306, & + &0.161466,0.163314,0.170862,0.256128,0.189060,0.146310,0.136686, & + &0.123558,0.122070,0.119424,0.115368,0.175938,0.152214,0.240300, & + &0.204654,0.186552,0.178824,0.174474,0.205038,0.188772,0.180462, & + &0.180354,0.176508,0.158250,0.139212,0.131868,0.119712,0.115476, & + &0.108444,0.091032,0.076980,0.102642,0.095346,0.088266,0.086364, & + &0.085254,0.088242,0.087774,0.088470,0.091314,0.090372,0.110862, & + &0.093588,0.079908,0.074082,0.069342,0.064638,0.077826,0.059021, & + &0.073614,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000, & + &0.000000,0.000000,0.000000,0.000000,0.000000,0.000000,0.000000, & + &0.000000,0.085236,0.077820,0.074112,0.072060,0.070188,0.069246, & + &0.072042,0.070380,0.072570,0.108096,0.084150,0.070350,0.069540, & + &0.064866,0.059687,0.000000,0.000000,0.000000,0.000000,0.000000, & + &0.000000,0.000000,0.000000 /) + +! pauling EN's + real(wp),parameter :: en(*) = (/ & + & 2.200,3.000,0.980,1.570,2.040,2.550,3.040,3.440,3.980 & + & ,4.500,0.930,1.310,1.610,1.900,2.190,2.580,3.160,3.500 & + & ,0.820,1.000,1.360,1.540,1.630,1.660,1.550,1.830,1.880 & + & ,1.910,1.900,1.650,1.810,2.010,2.180,2.550,2.960,3.000 & + & ,0.820,0.950,1.220,1.330,1.600,2.160,1.900,2.200,2.280 & + & ,2.200,1.930,1.690,1.780,1.960,2.050,2.100,2.660,2.600 & + &,0.79,0.89,1.10,1.12,1.13,1.14,1.15,1.17,1.18,1.20,1.21,1.22 & + &,1.23,1.24,1.25,1.26,1.27,1.3,1.5,2.36,1.9,2.2,2.20,2.28,2.54 & + &,2.00,1.62,2.33,2.02,2.0,2.2,2.2,1.5,1.5,1.5,1.5,1.5,1.5,1.5,1.5/) + +! D3 radii + real(wp),parameter :: rcov(*) = (/ & + & 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, & + & 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, & + & 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, & + & 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, & + & 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, & + & 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, & + & 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, & + & 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, & + & 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, & + & 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, & + & 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, & + & 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, & + & 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, & + & 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, & + & 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, & + & 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, & + & 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, & + & 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, & + & 3.82984466, 3.85504098, 3.88023730, 3.90543362 /) + +! r2r4 =sqrt(0.5*r2r4(i)*dfloat(i)**0.5 ) with i=elementnumber +! the large number of digits is just to keep the results consistent +! with older versions. They should not imply any higher accuracy +! than the old values + real(wp),parameter :: r4r2(*) = (/ & + & 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, & + & 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, & + & 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, & + & 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, & + & 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, & + & 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, & + & 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, & + & 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, & + & 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, & + & 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, & + & 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, & + & 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, & + & 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, & + & 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, & + & 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, & + & 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, & + & 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, & + & 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, & + & 8.77140725, 8.65402716, 8.53923501, 8.85024712 /) + + integer, dimension(86) :: refn + integer, dimension(7,86) :: refc + real(wp),dimension(7,86) :: refq + real(wp),dimension(7,86) :: refh + real(wp),dimension(7,86) :: dftq,pbcq,gffq,solq + real(wp),dimension(7,86) :: dfth,pbch,gffh,solh + real(wp),dimension(7,86) :: hcount + real(wp),dimension(7,86) :: ascale + real(wp),dimension(7,86) :: refcovcn + real(wp),dimension(7,86) :: refcn + integer, dimension(7,86) :: refsys + real(wp),dimension(23,7,86) :: alphaiw + real(wp),dimension(23,7,86) :: refal + real(wp),dimension(8) :: secq + real(wp),dimension(8) :: dfts,pbcs,gffs,sols + real(wp),dimension(8) :: sscale + real(wp),dimension(8) :: seccn + real(wp),dimension(8) :: seccnd3 + real(wp),dimension(23,8) :: secaiw + + include 'param_d4.fh' + +contains + +subroutine prmolc6(molc6,molc8,molpol,nat,at, & + & cn,covcn,q,qlmom,c6ab,alpha,rvdw,hvol) + use iso_fortran_env, only : id => output_unit + use xtb_mctc_accuracy, only: wp + use xtb_mctc_symbols, only: toSymbol +! use precision, only : wp => dp + implicit none + real(wp),intent(in) :: molc6 + real(wp),intent(in) :: molc8 + real(wp),intent(in) :: molpol + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in),optional :: cn(nat) + real(wp),intent(in),optional :: covcn(nat) + real(wp),intent(in),optional :: q(nat) + real(wp),intent(in),optional :: qlmom(3,nat) + real(wp),intent(in),optional :: c6ab(nat,nat) + real(wp),intent(in),optional :: alpha(nat) + real(wp),intent(in),optional :: rvdw(nat) + real(wp),intent(in),optional :: hvol(nat) + real(wp),parameter :: autoaa = 0.52917726_wp + integer :: i + if(present(cn).or.present(covcn).or.present(q).or.present(c6ab) & + & .or.present(alpha).or.present(rvdw).or.present(hvol)) then + write(id,'(a)') + write(id,'('' # Z '')',advance='no') + if(present(cn)) write(id,'('' CN'')',advance='no') + if(present(covcn))write(id,'('' covCN'')',advance='no') + if(present(q)) write(id,'('' q'')',advance='no') + if(present(qlmom))write(id, '('' n(s)'')',advance='no') + if(present(qlmom))write(id, '('' n(p)'')',advance='no') + if(present(qlmom))write(id, '('' n(d)'')',advance='no') + if(present(c6ab)) write(id,'('' C6AA'')',advance='no') + if(present(alpha))write(id,'('' α(0)'')',advance='no') + if(present(rvdw)) write(id,'('' RvdW/Å'')',advance='no') + if(present(hvol)) write(id,'('' relVol'')',advance='no') +! write(*,'(a)') + do i=1,nat + write(*,'(i4,x,i3,x,a2)',advance='no') & + & i,at(i),toSymbol(at(i)) + if(present(cn)) write(id,'(f10.3)',advance='no')cn(i) + if(present(covcn))write(id,'(f10.3)',advance='no')covcn(i) + if(present(q)) write(id,'(f10.3)',advance='no')q(i) + if(present(qlmom))write(id, '(f7.3)',advance='no')qlmom(1,i) + if(present(qlmom))write(id, '(f7.3)',advance='no')qlmom(2,i) + if(present(qlmom))write(id, '(f7.3)',advance='no')qlmom(3,i) + if(present(c6ab)) write(id,'(f10.3)',advance='no')c6ab(i,i) + if(present(alpha))write(id,'(f10.3)',advance='no')alpha(i) + if(present(rvdw)) write(id,'(f10.3)',advance='no')rvdw(i)*autoaa + if(present(hvol)) write(id,'(f10.3)',advance='no')hvol(i) + write(*,'(a)') + enddo + endif + write(id,'(/,x''Mol. C6AA /au*bohr^6 :''f18.6,'// & + & '/,x''Mol. C8AA /au*bohr^6 :''f18.6,'// & + & '/,x''Mol. a(0) /au :''f18.6,/)') & + & molc6,molc8,molpol +end subroutine prmolc6 + +subroutine mdisp(nat,ndim,at,q,xyz,g_a,g_c, & + & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : thopi,gam, & +! & trapzd,zeta,r4r2, & +! & refn,refq,refal + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: q(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: g_a,g_c + real(wp),intent(in) :: gw(ndim) + real(wp),intent(in) :: c6abns(ndim,ndim) + real(wp),intent(out) :: molc6 + real(wp),intent(out) :: molc8 + real(wp),intent(out) :: molpol + real(wp),intent(out),optional :: aout(23,nat) + real(wp),intent(out),optional :: cout(nat,nat) + real(wp),intent(out),optional :: rout(nat) + real(wp),intent(out),optional :: vout(nat) + + integer :: i,ii,ia,j,jj,ja,k,l + integer, allocatable :: itbl(:,:) + real(wp) :: qmod,oth,iz + real(wp),allocatable :: zetvec(:) + real(wp),allocatable :: rvdw(:) + real(wp),allocatable :: phv(:) + real(wp),allocatable :: c6ab(:,:) + real(wp),allocatable :: aw(:,:) + parameter (oth=1._wp/3._wp) + + allocate( zetvec(ndim),rvdw(nat),phv(nat),c6ab(nat,nat),aw(23,nat), & + & source = 0.0_wp ) + allocate( itbl(7,nat), source = 0 ) + + molc6 = 0._wp + molc8 = 0._wp + molpol = 0._wp + + k = 0 + do i = 1, nat + ia = at(i) + iz = zeff(ia) + do ii = 1, refn(ia) + k = k+1 + itbl(ii,i) = k + zetvec(k) = gw(k) * zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) + aw(:,i) = aw(:,i) + zetvec(k) * refal(:,ii,ia) + enddo +! van-der-Waals radius, alpha = 4/3 pi r**3 <=> r = (3/(4pi) alpha)**(1/3) + rvdw(i) = (0.25_wp*thopi*aw(1,i))**oth +! pseudo-hirshfeld volume + phv(i) = aw(1,i)/refal(1,1,ia) + c6ab(i,i) = thopi * trapzd(aw(:,i)**2) + molpol = molpol + aw(1,i) + molc6 = molc6 + c6ab(i,i) + molc8 = molc8 + 3*r4r2(ia)**2*c6ab(i,i) + do j = 1, i-1 + ja = at(j) + c6ab(j,i) = thopi * trapzd(aw(:,i)*aw(:,j)) + c6ab(i,j) = c6ab(j,i) + molc6 = molc6 + 2*c6ab(j,i) + molc8 = molc8 + 6*r4r2(ia)*r4r2(ja)*c6ab(j,i) + enddo + enddo + + if (present(aout)) aout = aw + if (present(vout)) vout = phv + if (present(rout)) rout = rvdw + if (present(cout)) cout = c6ab + +end subroutine mdisp + +pure subroutine covncoord(nat,at,xyz,cn,cn_thr) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : k1,k4,k5,k6,rcov,en + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: cn_thr + real(wp),intent(out) :: cn(nat) + + integer :: i,j + real(wp) :: rij(3), r, rco, den, rr, r2, xn + + cn = 0._wp + + do i=1,nat + do j=1,i-1 + rij = xyz(:,j) - xyz(:,i) + r2 = sum( rij**2 ) + if (r2.gt.cn_thr) cycle + r=sqrt(r2) +! covalent distance in bohr + rco=rcov(at(j)) + rcov(at(i)) + rr=rco/r + den=k4*exp(-(abs((en(at(i))-en(at(j))))+ k5)**2/k6 ) +! counting function exponential has a better long-range +! behavior than MHGs inverse damping + cn(i)=cn(i)+den/(1.d0+exp(-k1*(rr-1.0d0))) + cn(j)=cn(j)+den/(1.d0+exp(-k1*(rr-1.0d0))) + enddo + enddo + +end subroutine covncoord + +subroutine gncoord(nat,at,xyz,cn_thr,dcn) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : k1,k4,k5,k6,rcov + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: cn_thr + real(wp),intent(out) :: dcn(3,nat,nat) + integer :: i, j + real(wp) :: r, r2, rij(3) + real(wp) :: rcovij + real(wp) :: expterm + real(wp) :: dcn_ + + dcn = 0._wp + +! δCN/δrij = δ/δrij k4·exp(-(ΔEN+k5)²/k6)/(1+exp(-k1((ra+rb)/r-1))) + do i = 1, nat + do j = 1, i-1 + rij = xyz(:,j) - xyz(:,i) + r2 = sum( rij**2 ) + if (r2.gt.cn_thr) cycle + r = sqrt(r2) + rcovij=(rcov(at(i))+rcov(at(j))) + expterm=exp(-k1*(rcovij/r-1.0d0)) + dcn_= (-k1*rcovij*expterm)/ & + & (r2*((expterm+1.0d0)**2)) + dcn(:,i,i)= dcn_*rij/r + dcn(:,i,i) + dcn(:,j,j)=-dcn_*rij/r + dcn(:,j,j) + dcn(:,i,j)= dcn_*rij/r + dcn(:,j,i)=-dcn_*rij/r + enddo + enddo + +end subroutine gncoord + +pure subroutine dist_r2(nat,xyz,r2) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp + implicit none + integer, intent(in) :: nat + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(out) :: r2(nat,nat) + + integer :: i,j + + r2 = 0._wp + + do i=1,nat + do j=1,i-1 + r2(i,j) = sum( (xyz(:,i)-xyz(:,j))**2 ) + r2(j,i) = r2(i,j) + enddo + enddo + +end subroutine dist_r2 + +pure subroutine dist_bj(oor6ab,oor8ab,r2,nat,at,a1,a2) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : r4r2 + implicit none + integer, intent(in) :: nat,at(nat) + real(wp),intent(in) :: a1,a2,r2(nat,nat) + real(wp),intent(out) :: oor6ab(nat,nat),oor8ab(nat,nat) + + integer :: i,j + real(wp) :: cutoff + + oor6ab = 0._wp + oor8ab = 0._wp + + do i=1,nat + do j=1,i-1 + cutoff = a1*sqrt(3._wp*r4r2(at(i))*r4r2(at(j)))+a2 + oor6ab(i,j) = 1._wp/(r2(i,j)**3 + cutoff**6) + oor6ab(j,i) = oor6ab(i,j) + oor8ab(i,j) = 1._wp/(r2(i,j)**4 + cutoff**8) + oor8ab(j,i) = oor8ab(i,j) + enddo + enddo + +end subroutine dist_bj + +elemental function zeta(a,c,qref,qmod) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp + implicit none + real(wp),intent(in) :: qmod,qref + real(wp),intent(in) :: a,c + real(wp) :: zeta + + intrinsic :: exp + + if (qmod.lt.0._wp) then + zeta = exp( a ) + else + zeta = exp( a * ( 1._wp - exp( c * ( 1._wp - qref/qmod ) ) ) ) + endif + +end function zeta + +elemental function dzeta(a,c,qref,qmod) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : zeta + implicit none + real(wp),intent(in) :: qmod,qref + real(wp),intent(in) :: a,c + real(wp) :: dzeta + + intrinsic :: exp + + if (qmod.lt.0._wp) then + dzeta = 0._wp + else + dzeta = - a * c * exp( c * ( 1._wp - qref/qmod ) ) & + & * zeta(a,c,qref,qmod) * qref / ( qmod**2 ) + endif + +end function dzeta + +pure function trapzd(pol) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp + implicit none + real(wp),intent(in) :: pol(23) + real(wp) :: trapzd + + real(wp) :: tmp1, tmp2 + real(wp),parameter :: freq(23) = (/ & +& 0.000001_wp,0.050000_wp,0.100000_wp, & +& 0.200000_wp,0.300000_wp,0.400000_wp, & +& 0.500000_wp,0.600000_wp,0.700000_wp, & +& 0.800000_wp,0.900000_wp,1.000000_wp, & +& 1.200000_wp,1.400000_wp,1.600000_wp, & +& 1.800000_wp,2.000000_wp,2.500000_wp, & +& 3.000000_wp,4.000000_wp,5.000000_wp, & +& 7.500000_wp,10.00000_wp /) + +! do average between trap(1)-trap(22) .and. trap(2)-trap(23) + tmp1 = 0.5_wp * ( & +& ( freq (2) - freq (1) ) * ( pol (2) + pol (1) )+ & +& ( freq (4) - freq (3) ) * ( pol (4) + pol (3) )+ & +& ( freq (6) - freq (5) ) * ( pol (6) + pol (5) )+ & +& ( freq (8) - freq (7) ) * ( pol (8) + pol (7) )+ & +& ( freq(10) - freq (9) ) * ( pol(10) + pol (9) )+ & +& ( freq(12) - freq(11) ) * ( pol(12) + pol(11) )+ & +& ( freq(14) - freq(13) ) * ( pol(14) + pol(13) )+ & +& ( freq(16) - freq(15) ) * ( pol(16) + pol(15) )+ & +& ( freq(18) - freq(17) ) * ( pol(18) + pol(17) )+ & +& ( freq(20) - freq(19) ) * ( pol(20) + pol(19) )+ & +& ( freq(22) - freq(21) ) * ( pol(22) + pol(21) )) + tmp2 = 0.5_wp * ( & +& ( freq (3) - freq (2) ) * ( pol (3) + pol (2) )+ & +& ( freq (5) - freq (4) ) * ( pol (5) + pol (4) )+ & +& ( freq (7) - freq (6) ) * ( pol (7) + pol (6) )+ & +& ( freq (9) - freq (8) ) * ( pol (9) + pol (8) )+ & +& ( freq(11) - freq(10) ) * ( pol(11) + pol(10) )+ & +& ( freq(13) - freq(12) ) * ( pol(13) + pol(12) )+ & +& ( freq(15) - freq(14) ) * ( pol(15) + pol(14) )+ & +& ( freq(17) - freq(16) ) * ( pol(17) + pol(16) )+ & +& ( freq(19) - freq(18) ) * ( pol(19) + pol(18) )+ & +& ( freq(21) - freq(20) ) * ( pol(21) + pol(20) )+ & +& ( freq(23) - freq(22) ) * ( pol(23) + pol(22) )) + + trapzd = (tmp1+tmp2) + +end function trapzd + +elemental function cngw(wf,cn,cnref) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp + implicit none + real(wp),intent(in) :: wf,cn,cnref + real(wp) :: cngw ! CN-gaussian-weight + + intrinsic :: exp + + cngw = exp ( -wf * ( cn - cnref )**2 ) + +end function cngw + +elemental function dcngw(wf,cn,cnref) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : cngw + implicit none + real(wp),intent(in) :: wf,cn,cnref + real(wp) :: dcngw + + dcngw = 2*wf*(cnref-cn)*cngw(wf,cn,cnref) + +end function dcngw + +subroutine d4dim(nat,at,g_a,g_c,mode,ndim) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : gam, & +! & zeta, & +! & ascale,hcount, & +! & alphaiw,refal, & +! & refsys, & +! & refcovcn,refcn, & +! & refq,refh, & +! & secq, & +! & sscale,secaiw, & +! & refn, refc + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: g_a,g_c + integer, intent(in) :: mode + integer, intent(out) :: ndim + + integer :: i,ia,is,icn,j + integer :: cncount(0:15) + real(wp) :: sec_al(23),iz + + intrinsic :: nint + + select case(mode) + case(1,2) +! print'(x''* using PBE0/def2-TZVP Hirshfeld charges'')' + refq = dftq + refh = dfth + secq = dfts +! case(2) +! refq = pbcq +! refh = pbch +! secq = pbcs + case(3) +! print'(x''* using classical Gasteiger charges'')' + refq = gffq + refh = gffh + secq = gffs + case(4) +! print'(x''* using GFN2-xTB//GBSA(H2O) charges'')' + refq = solq + refh = solh + secq = sols + end select + + ndim = 0 + +!* set up refc und refal, also obtain the dimension of the dispmat + do i = 1, nat + cncount = 0 + cncount(0) = 1 + ia = at(i) + do j = 1, refn(ia) + is = refsys(j,ia) + iz = zeff(is) + sec_al = sscale(is)*secaiw(:,is) & + & * zeta(g_a,gam(is)*g_c,secq(is)+iz,refh(j,ia)+iz) + icn =nint(refcn(j,ia)) + cncount(icn) = cncount(icn) + 1 + refal(:,j,ia) = max(ascale(j,ia)*(alphaiw(:,j,ia)-hcount(j,ia)*sec_al),0.0_wp) + enddo + do j = 1, refn(ia) + icn = cncount(nint(refcn(j,ia))) + refc(j,ia) = icn*(icn+1)/2 + enddo + ndim = ndim + refn(ia) + enddo + +end subroutine d4dim + +subroutine d4(nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : thopi, & +! & trapzd,cngw, & +! & refn, & +! & refc,refal, & +! & refcovcn + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: wf,g_a,g_c + real(wp),intent(in) :: covcn(nat) + real(wp),intent(out) :: gw(ndim) + real(wp),intent(out) :: c6abns(ndim,ndim) + + integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + integer,allocatable :: itbl(:,:) + real(wp) :: twf,norm + + intrinsic :: maxval + + allocate( itbl(7,nat), source = 0 ) + + gw = 0._wp + c6abns = 0._wp + + k = 0 + do i = 1, nat + do ii = 1, refn(at(i)) + k = k+1 + itbl(ii,i) = k + enddo + enddo + + do i = 1, nat + ia = at(i) + norm = 0.0_wp + do ii = 1, refn(ia) + do iii = 1, refc(ii,ia) + twf = iii*wf + norm = norm + cngw(twf,covcn(i),refcovcn(ii,ia)) + enddo + enddo + norm = 1._wp / norm + do ii = 1, refn(ia) + k = itbl(ii,i) + do iii = 1, refc(ii,ia) + twf = iii*wf + gw(k) = gw(k) + cngw(twf,covcn(i),refcovcn(ii,ia)) * norm + enddo +! --- okay, if we run out of numerical precision, gw(k) will be NaN. +! In case it is NaN, it will not match itself! So we can rescue +! this exception. This can only happen for very high CNs. + if (gw(k).ne.gw(k)) then + if (maxval(refcovcn(:refn(ia),ia)).eq.refcovcn(ii,ia)) then + gw(k) = 1.0_wp + else + gw(k) = 0.0_wp + endif + endif + do j = 1, i-1 + ja = at(j) + do jj = 1, refn(ja) + l = itbl(jj,j) + c6abns(l,k) = thopi * trapzd(refal(:,ii,ia)*refal(:,jj,ja)) + c6abns(k,l) = c6abns(l,k) + enddo + enddo + enddo + enddo + +end subroutine d4 + +pure subroutine build_dispmat(nat,ndim,at,xyz,s6,s8,a1,a2,c6abns, & + & dispmat,r2out,oor6out,oor8out) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : r4r2, & +! & dist_r2,dist_bj, & +! & refn + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s6,s8,a1,a2 + real(wp),intent(in) :: c6abns(ndim,ndim) + real(wp),intent(out) :: dispmat(ndim,ndim) + real(wp),intent(out),optional :: r2out(nat,nat) + real(wp),intent(out),optional :: oor6out(nat,nat) + real(wp),intent(out),optional :: oor8out(nat,nat) + + integer :: i,ii,ia,j,jj,ja,k,l + integer, allocatable :: itbl(:,:) + real(wp) :: c8abns + real(wp),allocatable :: r2ab(:,:) + real(wp),allocatable :: oor6ab(:,:) + real(wp),allocatable :: oor8ab(:,:) + + intrinsic :: present + + allocate( r2ab(nat,nat), oor6ab(nat,nat), oor8ab(nat,nat), & + & source = 0.0_wp ) + allocate( itbl(7,nat), source = 0 ) + + call dist_r2(nat,xyz,r2ab) + call dist_bj(oor6ab,oor8ab,r2ab,nat,at,a1,a2) + + k = 0 + do i = 1, nat + do ii = 1, refn(at(i)) + k = k + 1 + itbl(ii,i) = k + enddo + enddo + + do i = 1, nat + ia = at(i) + do ii = 1, refn(ia) + k = itbl(ii,i) + do j = 1, i-1 + ja = at(j) + do jj = 1, refn(ja) + l = itbl(jj,j) + c8abns = 3.0_wp * r4r2(ia)*r4r2(ja) * c6abns(k,l) + dispmat(k,l) = & + & - s6 * ( c6abns(k,l) * oor6ab(i,j) ) & + & - s8 * ( c8abns * oor8ab(i,j) ) + dispmat(l,k) = dispmat(k,l) + enddo + enddo + enddo + enddo + + if (present(r2out)) r2out = r2ab + if (present(oor6out)) oor6out = oor6ab + if (present(oor8out)) oor8out = oor8ab + +end subroutine build_dispmat + +pure subroutine build_wdispmat(nat,ndim,at,xyz,s6,s8,a1,a2,c6abns,gw, & + & wdispmat,r2out,oor6out,oor8out) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : r4r2, & +! & dist_r2,dist_bj, & +! & refn + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s6,s8,a1,a2 + real(wp),intent(in) :: c6abns(ndim,ndim) + real(wp),intent(in) :: gw(ndim) + real(wp),intent(out) :: wdispmat(ndim,ndim) + real(wp),intent(out),optional :: r2out(nat,nat) + real(wp),intent(out),optional :: oor6out(nat,nat) + real(wp),intent(out),optional :: oor8out(nat,nat) + + integer :: i,ii,ia,j,jj,ja,k,l + integer, allocatable :: itbl(:,:) + real(wp) :: c8abns + real(wp),allocatable :: r2ab(:,:) + real(wp),allocatable :: oor6ab(:,:) + real(wp),allocatable :: oor8ab(:,:) + + intrinsic :: present + + allocate( r2ab(nat,nat), oor6ab(nat,nat), oor8ab(nat,nat), & + & source = 0.0_wp ) + allocate( itbl(7,nat), source = 0 ) + + call dist_r2(nat,xyz,r2ab) + call dist_bj(oor6ab,oor8ab,r2ab,nat,at,a1,a2) + + k = 0 + do i = 1, nat + do ii = 1, refn(at(i)) + k = k + 1 + itbl(ii,i) = k + enddo + enddo + + do i = 1, nat + ia = at(i) + do ii = 1, refn(ia) + k = itbl(ii,i) + do j = 1, i-1 + ja = at(j) + do jj = 1, refn(ja) + l = itbl(jj,j) + c8abns = 3.0_wp * r4r2(ia)*r4r2(ja) * c6abns(k,l) + wdispmat(k,l) = gw(k)*gw(l) * ( & + & - s6 * ( c6abns(k,l) * oor6ab(i,j) ) & + & - s8 * ( c8abns * oor8ab(i,j) ) ) + wdispmat(l,k) = wdispmat(k,l) + enddo + enddo + enddo + enddo + + if (present(r2out)) r2out = r2ab + if (present(oor6out)) oor6out = oor6ab + if (present(oor8out)) oor8out = oor8ab + +end subroutine build_wdispmat + +subroutine disppot(nat,ndim,at,q,g_a,g_c,wdispmat,gw,hdisp) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : gam, & +! & zeta,dzeta, & +! & refn, & +! & refq + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: q(nat) + real(wp),intent(in) :: g_a,g_c + real(wp),intent(in) :: wdispmat(ndim,ndim) + real(wp),intent(in) :: gw(ndim) + real(wp),intent(out) :: hdisp(nat) + + integer :: i,ii,k,ia + real(wp) :: qmod,iz + real(wp),parameter :: gw_cut = 1.0e-7_wp + real(wp),allocatable :: zetavec(:) + real(wp),allocatable :: zerovec(:) + real(wp),allocatable :: dumvec(:) + + intrinsic :: sum,dble + + allocate( zetavec(ndim),zerovec(ndim),dumvec(ndim), source = 0._wp ) + + hdisp = 0.0_wp + + k = 0 + do i = 1, nat + ia = at(i) + iz = zeff(ia) + do ii = 1, refn(ia) + k = k + 1 + if (gw(k).lt.gw_cut) cycle + zerovec(k) = dzeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) + zetavec(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) + enddo + enddo +! create vector -> dispmat(ndim,dnim) * zetavec(ndim) = dumvec(ndim) + call dsymv('U',ndim,1._wp,wdispmat,ndim,zetavec,1,0._wp,dumvec,1) +! call dgemv('N',ndim,ndim,1._wp,wdispmat,ndim,zetavec, & +! & 1,0._wp,dumvec,1) +! get atomic reference contributions + k = 0 + do i = 1, nat + ia = at(i) + hdisp(i) = sum(dumvec(k+1:k+refn(ia))*zerovec(k+1:k+refn(ia))) + k = k + refn(ia) + enddo + + deallocate(zetavec,zerovec,dumvec) + +end subroutine disppot + +function edisp_scc(nat,ndim,at,q,g_a,g_c,wdispmat,gw) result(ed) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : gam, & +! & zeta,dzeta, & +! & refn, & +! & refq + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: q(nat) + real(wp),intent(in) :: g_a,g_c + real(wp),intent(in) :: wdispmat(ndim,ndim) + real(wp),intent(in) :: gw(ndim) + real(wp) :: ed + + integer :: i,ii,k,ia + real(wp) :: qmod,iz + real(wp),parameter :: gw_cut = 1.0e-7_wp + real(wp),allocatable :: zetavec(:) + real(wp),allocatable :: dumvec(:) + + intrinsic :: sum,dble + + allocate( zetavec(ndim),dumvec(ndim), source = 0._wp ) + + ed = 0.0_wp + + k = 0 + do i = 1, nat + ia = at(i) + iz = zeff(ia) + do ii = 1, refn(ia) + k = k + 1 + if (gw(k).lt.gw_cut) cycle + zetavec(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) + enddo + enddo +! create vector -> dispmat(ndim,dnim) * zetavec(ndim) = dumvec(ndim) + call dsymv('U',ndim,0.5_wp,wdispmat,ndim,zetavec,1,0.0_wp,dumvec,1) +! call dgemv('N',ndim,ndim,0.5_wp,wdispmat,ndim,zetavec, & +! & 1,0.0_wp,dumvec,1) + ed = dot_product(dumvec,zetavec) + + deallocate(zetavec,dumvec) + +end function edisp_scc + + +subroutine edisp(nat,ndim,at,q,xyz,s6,s8,s9,a1,a2,alp,g_a,g_c, & + & gw,c6abns,mbd,E,aout) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : gam, & +! & zeta,build_dispmat,dispabc, & +! & refn,refq,refal + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: q(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s6,s8,s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(in) :: g_a,g_c + real(wp),intent(in) :: gw(ndim) + real(wp),intent(in) :: c6abns(ndim,ndim) + integer, intent(in) :: mbd + real(wp),intent(out) :: E + real(wp),intent(out),optional :: aout(23,nat) + + integer :: i,ii,ia,k,ij,l,j,jj,ja + integer, allocatable :: itbl(:,:) + real(wp) :: Embd,qmod,c6ij,c6ij_ns,oor6,oor8,r2,cutoff,iz + real(wp),allocatable :: dispmat(:,:) + real(wp),allocatable :: zetvec(:) + real(wp),allocatable :: zerovec(:) + real(wp),allocatable :: dumvec(:) + real(wp),allocatable :: c6ab(:) + real(wp),allocatable :: aw(:,:) + real(wp),allocatable :: oor6ab(:,:) + + intrinsic :: present,sqrt,sum + + allocate( zetvec(ndim),aw(23,nat),oor6ab(nat,nat), & + & zerovec(ndim),c6ab(nat*(nat+1)/2), & + & source = 0.0_wp ) + allocate( itbl(7,nat), source = 0 ) + + e = 0.0_wp + + k = 0 + do i = 1, nat + do ii = 1, refn(at(i)) + k = k + 1 + itbl(ii,i) = k + enddo + enddo + + + do i = 1, nat + ia = at(i) + iz = zeff(ia) + do ii = 1, refn(ia) + k = itbl(ii,i) + zetvec(k) = gw(k) * zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) + zerovec(k) = gw(k) * zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,iz) + aw(:,i) = aw(:,i) + zerovec(k) * refal(:,ii,ia) + enddo + enddo + +!$OMP parallel private(i,j,ia,ja,ij,k,l,r2,oor6,oor8,cutoff,c6ij,c6ij_ns) & +!$omp& shared(c6ab) reduction(-:E) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + ij = i*(i-1)/2 + j + r2 = sum( (xyz(:,i)-xyz(:,j))**2 ) + cutoff = a1*sqrt(3._wp*r4r2(ia)*r4r2(ja))+a2 + oor6 = 1._wp/(r2**3 + cutoff**6) + oor6ab(i,j) = oor6 + oor6ab(j,i) = oor6 + oor8 = 1._wp/(r2**4 + cutoff**8) + c6ij_ns = 0.0_wp + c6ij = 0.0_wp + do ii = 1, refn(ia) + k = itbl(ii,i) + do jj = 1, refn(ja) + l = itbl(jj,j) + c6ij_ns = c6ij_ns + zerovec(k)*zerovec(l)*c6abns(k,l) + c6ij = c6ij + zetvec(k)*zetvec(l)*c6abns(k,l) + enddo + enddo + c6ab(ij) = c6ij_ns + E = E - c6ij*(s6*oor6 + s8*3._wp*r4r2(ia)*r4r2(ja)*oor8) + enddo + enddo +!$omp enddo +!$omp end parallel + + select case(mbd) + case(1) ! full RPA-like MBD +! print'(x,''* MBD effects calculated by RPA like scheme'')' + call dispmb(Embd,aw,xyz,oor6ab,nat) + E = E + s9*Embd + case(2) ! Axilrod-Teller-Muto three-body term +! print'(x,''* MBD effects calculated by ATM formula'')' + call dispabc(nat,at,xyz,aw,s9,a1,a2,alp,Embd) + E = E + Embd + case(3) ! D3-like approximated ATM term +! print'(x,''* MBD effects approximated by ATM formula'')' + call apprabc(nat,at,xyz,c6ab,s9,a1,a2,alp,Embd) + E = E + Embd + case default + Embd = 0.0_wp + end select + + if (present(aout)) then + aout = 0._wp + do i = 1, nat + ia = at(i) + do ii = 1, refn(ia) + aout(:,i) = aout(:,i) + zetvec(k) * refal(:,ii,ia) + enddo + enddo + endif + +end subroutine edisp + +subroutine gcovncoord(nat,at,xyz,cn_thr,cn,dcn) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : k1,k4,k5,k6,rcov,en + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: cn_thr + real(wp),intent(out) :: cn(nat) + real(wp),intent(out) :: dcn(nat,nat) + integer :: i,j + real(wp) :: r, r2, rij(3) + real(wp) :: den + real(wp) :: rcovij + real(wp) :: expterm + + intrinsic :: sum,sqrt,exp,abs + + cn = 0._wp + dcn = 0._wp + +! ∂CN/∂rij = ∂/∂rij k4·exp(-(∂EN+k5)²/k6)/(1+exp(-k1((ra+rb)/r-1))) + do i = 1, nat + do j = 1, i-1 + rij = xyz(:,j) - xyz(:,i) + r2 = sum( rij**2 ) + if (r2.gt.cn_thr) cycle + r = sqrt(r2) + den=k4*exp(-(abs((en(at(i))-en(at(j))))+ k5)**2/k6 ) + rcovij=(rcov(at(i))+rcov(at(j))) + expterm=exp(-k1*(rcovij/r-1._wp)) + cn(i) = cn(i) + den/(1._wp + expterm) + cn(j) = cn(j) + den/(1._wp + expterm) + dcn(i,j)=(-k1*rcovij*expterm*den)/ & + & (r2*((1._wp + expterm)**2)) + dcn(j,i)=dcn(i,j) + enddo + enddo + +end subroutine gcovncoord + + +!* compute D4 gradient +! ∂E/∂rij = ∂/∂rij (W·D·W) +! = ∂W/∂rij·D·W + W·∂D/∂rij·W + W·D·∂W/∂rij +! ∂W/∂rij = ∂(ζ·w)/∂rij = ζ·∂w/∂rij = ζ·∂w/∂CN·∂CN/∂rij +! ∂ζ/∂rij = 0 +subroutine dispgrad(nat,ndim,at,q,xyz, & + & s6,s8,s9,a1,a2,alp,wf,g_a,g_c, & + & c6abns,mbd, & + & g,eout,aout) +! use precision, only : wp => dp + use xtb_mctc_accuracy, only: wp +! use dftd4, only : & +! & r4r2,gam,en,rcov, & +! & zeta,cngw,dabcgrad, & +! & refn, refc, refal, & +! & refq, refcovcn + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: q(nat) +! real(wp),intent(in) :: cn(nat) ! calculate on-the-fly + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s6,s8,s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(in) :: wf,g_a,g_c +! real(wp),intent(in) :: gw(ndim) ! calculate on-the-fly + real(wp),intent(in) :: c6abns(ndim,ndim) + integer, intent(in) :: mbd + real(wp),intent(inout) :: g(3,nat) + real(wp),intent(out),optional :: eout + real(wp),intent(out),optional :: aout(23,nat) + + + integer :: i,ii,iii,j,jj,k,l,ia,ja,ij + integer, allocatable :: itbl(:,:) + real(wp) :: iz + real(wp) :: qmod,eabc,ed + real(wp) :: norm,dnorm + real(wp) :: dexpw,expw + real(wp) :: twf,tgw,r4r2ij + real(wp) :: rij(3),r,r2,r4,r6,r8,R0 + real(wp) :: oor6,oor8,door6,door8 + real(wp) :: c8abns,disp,x1,x2,x3 + real(wp) :: c6ij,dic6ij,djc6ij + real(wp) :: rcovij,expterm,den,dcndr + real(wp) :: drdx(3),dtmp + real(wp),allocatable :: r2ab(:) + real(wp),allocatable :: dc6dr(:) + real(wp),allocatable :: dc6dcn(:) + real(wp),allocatable :: zvec(:) + real(wp),allocatable :: dzvec(:) + real(wp),allocatable :: gw(:) + real(wp),allocatable :: dgw(:) + real(wp),allocatable :: cn(:) + real(wp) :: cn_thr,r_thr,gw_thr + parameter(cn_thr = 1600.0_wp) + parameter( r_thr=5000._wp) + parameter(gw_thr=0.000001_wp) +! timing +! real(wp) :: time0,time1 +! real(wp) :: wall0,wall1 + + intrinsic :: present,sqrt,sum,maxval,exp,abs + + allocate( dc6dr(nat*(nat+1)/2),dc6dcn(nat), & + & r2ab(nat*(nat+1)/2),cn(nat), & + & zvec(ndim),dzvec(ndim), & + & gw(ndim),dgw(ndim), & + & source = 0.0_wp ) + allocate( itbl(7,nat), source = 0 ) + + ed = 0.0_wp + +! derivatives of the covalent coordination number +! ∂CN/∂rij = ∂/∂rij k4·exp(-(∂EN+k5)²/(2·k6²))/(1+exp(-k1(-1))) + call covncoord(nat,at,xyz,cn,cn_thr) + +! precalc + k = 0 + do i = 1, nat + do ii = 1, refn(at(i)) + k = k+1 + itbl(ii,i) = k + enddo + enddo + +!$OMP parallel private(i,ii,iii,ia,iz,k,norm,dnorm,twf,tgw,dexpw,expw) & +!$omp& shared (gw,dgw,zvec,dzvec) +!$omp do + do i = 1, nat + ia = at(i) + iz = zeff(ia) + norm = 0.0_wp + dnorm = 0.0_wp + do ii=1,refn(ia) + do iii = 1, refc(ii,ia) + twf = iii*wf + tgw = cngw(twf,cn(i),refcovcn(ii,ia)) + norm = norm + tgw + dnorm = dnorm + 2*twf*(refcovcn(ii,ia)-cn(i))*tgw + enddo + enddo + norm = 1._wp/norm + do ii = 1, refn(ia) + k = itbl(ii,i) + dexpw=0.0_wp + expw=0.0_wp + do iii = 1, refc(ii,ia) + twf = wf*iii + tgw = cngw(twf,cn(i),refcovcn(ii,ia)) + expw = expw + tgw + dexpw = dexpw + 2*twf*(refcovcn(ii,ia)-cn(i))*tgw + enddo + + ! save + gw(k) = expw*norm + if (gw(k).ne.gw(k)) then + if (maxval(refcovcn(:refn(ia),ia)).eq.refcovcn(ii,ia)) then + gw(k) = 1.0_wp + else + gw(k) = 0.0_wp + endif + endif + zvec(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) * gw(k) + ! NEW: q=0 for ATM + gw(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,iz) * gw(k) + + dgw(k) = dexpw*norm-expw*dnorm*norm**2 + if (dgw(k).ne.dgw(k)) then + dgw(k) = 0.0_wp + endif + dzvec(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,q(i)+iz) * dgw(k) + ! NEW: q=0 for ATM + dgw(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,iz) * dgw(k) + enddo + enddo +!$omp end do +!$omp end parallel + +!$OMP parallel private(i,j,ia,ja,ij,k,l,c6ij,dic6ij,djc6ij,disp, & +!$omp& rij,r2,r,r4r2ij,r0,oor6,oor8,door6,door8) & +!$omp& shared(r2ab) reduction(+:dc6dr,dc6dcn) reduction(-:ed) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + ij = i*(i-1)/2 + j + rij = xyz(:,j) - xyz(:,i) + r2 = sum( rij**2 ) + r2ab(ij) = r2 + if (r2.gt.r_thr) cycle + ! temps + c6ij = 0.0_wp + dic6ij = 0.0_wp + djc6ij = 0.0_wp + ! all refs + do ii = 1, refn(ia) + k = itbl(ii,i) + do jj = 1, refn(ja) + l = itbl(jj,j) + c6ij = c6ij + zvec(k)*zvec(l)*c6abns(k,l) + dic6ij = dic6ij + dzvec(k)*zvec(l)*c6abns(k,l) + djc6ij = djc6ij + zvec(k)*dzvec(l)*c6abns(k,l) + enddo + enddo + + r = sqrt(r2) + + r4r2ij = 3*r4r2(ia)*r4r2(ja) + r0 = a1*sqrt(r4r2ij) + a2 + + oor6 = 1._wp/(r2**3+r0**6) + oor8 = 1._wp/(r2**4+r0**8) + door6 = -6*r2**2*r*oor6**2 + door8 = -8*r2**3*r*oor8**2 + + disp = s6*oor6 + s8*r4r2ij*oor8 + + ! save + dc6dcn(i) = dc6dcn(i) + dic6ij*disp + dc6dcn(j) = dc6dcn(j) + djc6ij*disp + dc6dr(ij) = dc6dr(ij) + c6ij*(s6*door6 + s8*r4r2ij*door8) + + ed = ed - c6ij*disp + enddo + enddo +!$omp enddo +!$omp end parallel + + select case(mbd) +! case(1) ! full RPA-like MBD +! print'(x,''* MBD effects calculated by RPA like scheme'')' +! call raise('W','MBD gradient not fully implemented yet') +! call mbdgrad(nat,xyz,aw,daw,oor6ab,g,embd) + case(1,2) ! Axilrod-Teller-Muto three-body term + if(mbd.eq.1) then +! call raise('W','MBD gradient not fully implemented yet') +! print'(''MBD gradient not fully implemented yet'')' +! print'(x,''* calculate MBD effects with ATM formula instead'')' + else +! print'(x,''* MBD effects calculated by ATM formula'')' + endif +! call dabcgrad(nat,ndim,at,xyz,s9,a1,a2,alp,dcn,gw,dgw,itbl,g,embd) + case(3) ! D3-like approximated ATM term +! print'(x,''* MBD effects approximated by ATM formula'')' + call dabcappr(nat,ndim,at,xyz,s9,a1,a2,alp, & + & r2ab,gw,dgw,c6abns,itbl,dc6dr,dc6dcn,eabc) + end select + +!$OMP parallel private(i,j,ia,ja,ij,rij,r2,r,drdx,den,rcovij, & +!$omp& expterm,dcndr,dtmp) reduction(+:g) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + ij = i*(i-1)/2 + j + + rij = xyz(:,j) - xyz(:,i) + r2 = sum( rij**2 ) + r = sqrt(r2) + drdx = rij/r + + if (r2.lt.cn_thr) then + den=k4*exp(-(abs((en(ia)-en(ja)))+ k5)**2/k6 ) + rcovij=rcov(ia)+rcov(ja) + expterm=exp(-k1*(rcovij/r-1._wp)) + dcndr=(-k1*rcovij*expterm*den)/(r2*((1._wp + expterm)**2)) + else + dcndr=0.0_wp + endif + + dtmp = dc6dr(ij) + (dc6dcn(i)+dc6dcn(j))*dcndr + + g(:,i) = g(:,i) + dtmp * drdx + g(:,j) = g(:,j) - dtmp * drdx + enddo + enddo +!$omp enddo +!$omp end parallel + +! print*,ed,eabc + + if (present(eout)) eout = ed + eabc + + if (present(aout)) then + aout = 0._wp + do i = 1, nat + ia = at(i) + do ii = 1, refn(ia) + aout(:,i) = aout(:,i) + zvec(k) * refal(:,ii,ia) + enddo + enddo + endif + + +end subroutine dispgrad + +subroutine apprabc(nat,at,xyz,c6ab,s9,a1,a2,alp,E) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : & +! & r4r2, & +! & thopi, & +! & trapzd + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: c6ab(nat*(nat+1)/2) + real(wp),intent(in) :: s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(out) :: E + + integer :: i,j,k,ia,ja,ka,ij,ik,jk + real(wp) :: rij(3),rjk(3),rik(3),r2ij,r2jk,r2ik,cij,cjk,cik,cijk + real(wp) :: atm,r2ijk,c9ijk,oor9ijk,rijk,fdmp + real(wp) :: one,oth,six,thf + parameter(one = 1._wp) + parameter(oth = 1._wp/3._wp) + parameter(six = 6._wp) +! parameter(thf = 3._wp/4._wp) + + intrinsic :: sum,sqrt + + E = 0.0_wp + + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + ij = i*(i-1)/2 + j + rij = xyz(:,j) - xyz(:,i) + r2ij = sum(rij**2) + cij = a1*sqrt(3._wp*r4r2(ia)*r4r2(ja))+a2 + do k = 1, j-1 + ka = at(k) + ik = i*(i-1)/2 + k + jk = j*(j-1)/2 + k + rik = xyz(:,i) - xyz(:,k) + r2ik = sum(rik**2) + cik = a1*sqrt(3._wp*r4r2(ia)*r4r2(ka))+a2 + rjk = xyz(:,k) - xyz(:,j) + r2jk = sum(rjk**2) + cjk = a1*sqrt(3._wp*r4r2(ja)*r4r2(ka))+a2 + r2ijk = r2ij*r2ik*r2jk + rijk = sqrt(r2ijk) + cijk = cij*cjk*cik + c9ijk = s9*sqrt(c6ab(ij)*c6ab(jk)*c6ab(ik)) + atm = ( 0.375_wp * (r2ij+r2jk-r2ik) & + & * (r2ij+r2ik-r2jk) & + & * (r2ik+r2jk-r2ij) / r2ijk ) + 1._wp + fdmp = one/(one+six*((cijk/rijk)**oth)**alp) + oor9ijk = atm/rijk**3*fdmp + E = E + c9ijk * oor9ijk + enddo + enddo + enddo + +end subroutine apprabc + + +subroutine dispabc(nat,at,xyz,aw,s9,a1,a2,alp,E) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : & +! & r4r2, & +! & thopi, & +! & trapzd + implicit none + integer, intent(in) :: nat + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: aw(23,nat) + real(wp),intent(in) :: s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(out) :: E + + integer :: i,j,k,ia,ja,ka + real(wp) :: rij(3),rjk(3),rik(3),r2ij,r2jk,r2ik,cij,cjk,cik,cijk + real(wp) :: atm,r2ijk,c9ijk,oor9ijk,rijk,fdmp + real(wp) :: one,oth,six,thf + parameter(one = 1._wp) + parameter(oth = 1._wp/3._wp) + parameter(six = 6._wp) + parameter(thf = 3._wp/4._wp) + + intrinsic :: sum,sqrt + + E = 0.0_wp + + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + rij = xyz(:,j) - xyz(:,i) + r2ij = sum(rij**2) + cij = (a1*sqrt(3._wp*r4r2(ia)*r4r2(ja))+a2) + do k = 1, j-1 + ka = at(k) + rik = xyz(:,i) - xyz(:,k) + r2ik = sum(rik**2) + cik = (a1*sqrt(3._wp*r4r2(ia)*r4r2(ka))+a2) + rjk = xyz(:,k) - xyz(:,j) + r2jk = sum(rjk**2) + cjk = (a1*sqrt(3._wp*r4r2(ja)*r4r2(ka))+a2) + r2ijk = r2ij*r2ik*r2jk + rijk = sqrt(r2ijk) + cijk = cij*cjk*cik + c9ijk = s9*thopi*trapzd( aw(:,i)*aw(:,j)*aw(:,k) ) + atm = ( 0.375_wp * (r2ij+r2jk-r2ik) & + & * (r2ij+r2ik-r2jk) & + & * (r2ik+r2jk-r2ij) / r2ijk ) + 1._wp + fdmp = one/(one+six*(thf*(cijk/rijk)**oth)**alp) + oor9ijk = atm/rijk**3*fdmp + E = E + c9ijk * oor9ijk + enddo + enddo + enddo + +end subroutine dispabc + +subroutine abcappr(nat,ndim,at,xyz,g_a,g_c,s9,a1,a2,alp,gw,r2ab,c6abns,eabc) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : r4r2, & +! & trapzd,thopi, & +! & refn,refal + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: g_a,g_c + real(wp),intent(in) :: s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(in) :: gw(ndim) + real(wp),intent(in) :: r2ab(nat*(nat+1)/2) + real(wp),intent(in) :: c6abns(ndim,ndim) + real(wp),intent(out) :: eabc + + integer :: i,ii,ia,j,jj,ja,k,kk,ka,l,m,n + integer :: ij,jk,ik + integer, allocatable :: itbl(:,:) + real(wp),allocatable :: c6ab(:),zvec(:),c(:) + real(wp) :: r2ij,r2jk,r2ik,iz + real(wp) :: cij,cjk,cik,cijk + real(wp) :: fdmp,dtmp,oor9tmp,c9tmp + real(wp) :: atm,r2ijk,c9ijk,oor9ijk,rijk + real(wp) :: drij(3),drjk(3),drik(3) + real(wp) :: oorij,oorjk,oorik + real(wp) :: dijfdmp,dikfdmp,djkfdmp + real(wp) :: dijatm,dikatm,djkatm + real(wp) :: dijoor9ijk,djkoor9ijk,dikoor9ijk + real(wp) :: c6ij,dic6ij,djc6ij + real(wp) :: dic9ijk,djc9ijk,dkc9ijk + real(wp) :: x1,x2,x3,x4,x5,x6,x7,x8,x9 + real(wp) :: dum1,dum2,dum3 + real(wp) :: one,oth,six,thf + parameter(one = 1._wp) + parameter(oth = 1._wp/3._wp) + parameter(six = 6._wp) +! parameter(thf = 3._wp/4._wp) + real(wp) :: r_thr,gw_thr + parameter( r_thr=1600._wp) + parameter(gw_thr=0.0001_wp) + + intrinsic :: sqrt + + allocate( c6ab(nat*(nat+1)/2),zvec(ndim),c(nat*(nat+1)/2), & + & source = 0.0_wp ) + allocate( itbl(7,nat), source = 0 ) + + eabc = 0.0_wp + +! precalc + k = 0 + do i = 1, nat + ia = at(i) + iz = zeff(ia) + do ii = 1, refn(ia) + k = k+1 + itbl(ii,i) = k + ! NEW: q=0 for ATM + zvec(k) = zeta(g_a,gam(ia)*g_c,refq(ii,ia)+iz,iz) * gw(k) + enddo + enddo + +!$OMP parallel private(i,ia,j,ja,ij,r2ij,c6ij) & +!$omp& shared (c6ab,c) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 +! if(i.eq.j) cycle + ja = at(j) + ij = i*(i-1)/2 + j + +! first check if we want this contribution + r2ij = r2ab(ij) + c(ij) = a1*sqrt(3._wp*r4r2(ia)*r4r2(ja))+a2 + if(r2ij.gt.r_thr) cycle + + ! temps + c6ij = 0.0_wp + ! all refs + do ii = 1, refn(ia) + k = itbl(ii,i) + do jj = 1, refn(ja) + l = itbl(jj,j) + c6ij = c6ij + zvec(k)*zvec(l)*c6abns(k,l) + enddo + enddo + ! save + c6ab(ij) = c6ij + enddo + enddo +!$omp enddo +!$omp end parallel + +!$OMP parallel private(i,j,ij,ia,ja,k,ka,ik,jk,atm,fdmp, & +!$omp& r2ij,cij,r2ik,r2jk,cik,cjk,r2ijk,rijk,cijk, & +!$omp& c9ijk,oor9ijk) & +!$omp& reduction(+:eabc) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + ij = i*(i-1)/2 + j + +! first check if we want this contribution + r2ij = r2ab(ij) + if(r2ij.gt.r_thr) cycle + cij = c(ij) + do k = 1, j-1 + ka = at(k) + ik = i*(i-1)/2 + k + jk = j*(j-1)/2 + k + r2ik = r2ab(ik) + r2jk = r2ab(jk) + if((r2ik.gt.r_thr).or.(r2jk.gt.r_thr)) cycle + cik = c(ik) + cjk = c(jk) + r2ijk = r2ij*r2ik*r2jk + rijk = sqrt(r2ijk) + cijk = cij*cjk*cik + + atm = ((0.375_wp * (r2ij+r2jk-r2ik) & + & * (r2ij+r2ik-r2jk) & + & * (r2ik+r2jk-r2ij) / r2ijk ) + 1._wp)/(rijk**3) + + fdmp = one/(one+six*((cijk/rijk)**oth)**alp) + + c9ijk = s9*sqrt(c6ab(ij)*c6ab(jk)*c6ab(ik)) + + oor9ijk = atm*fdmp + eabc = eabc + c9ijk*oor9ijk + + enddo ! k/C + enddo ! j/B + enddo ! i/A +!$omp enddo +!$omp end parallel + + deallocate( c6ab,c,zvec ) + +end subroutine abcappr + +subroutine dabcappr(nat,ndim,at,xyz,s9,a1,a2,alp, & + & r2ab,zvec,dzvec,c6abns,itbl,dc6dr,dc6dcn,eout) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : r4r2, & +! & trapzd,thopi, & +! & refn,refal + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(in) :: r2ab(nat*(nat+1)/2) + real(wp),intent(in) :: zvec(ndim) + real(wp),intent(in) :: dzvec(ndim) + real(wp),intent(in) :: c6abns(ndim,ndim) + integer, intent(in) :: itbl(7,nat) + real(wp),intent(inout) :: dc6dr(nat*(nat+1)/2) + real(wp),intent(inout) :: dc6dcn(nat) + real(wp),intent(out),optional :: eout + + integer :: i,ii,ia,j,jj,ja,k,kk,ka,l,m,n + integer :: ij,jk,ik + real(wp),allocatable :: c6ab(:),dc6ab(:,:) + real(wp) :: r2ij,r2jk,r2ik + real(wp) :: cij,cjk,cik,cijk + real(wp) :: fdmp,dtmp,oor9tmp,c9tmp + real(wp) :: atm,r2ijk,c9ijk,oor9ijk,rijk + real(wp) :: drij(3),drjk(3),drik(3) + real(wp) :: oorij,oorjk,oorik + real(wp) :: dijfdmp,dikfdmp,djkfdmp + real(wp) :: dijatm,dikatm,djkatm + real(wp) :: dijoor9ijk,djkoor9ijk,dikoor9ijk + real(wp) :: c6ij,dic6ij,djc6ij + real(wp) :: dic9ijk,djc9ijk,dkc9ijk + real(wp) :: x1,x2,x3,x4,x5,x6,x7,x8,x9 + real(wp) :: eabc + real(wp) :: dum1,dum2,dum3 + real(wp) :: one,oth,six,thf + parameter(one = 1._wp) + parameter(oth = 1._wp/3._wp) + parameter(six = 6._wp) +! parameter(thf = 3._wp/4._wp) + real(wp) :: r_thr,gw_thr + parameter( r_thr=1600._wp) + parameter(gw_thr=0.0001_wp) + + intrinsic :: present,sqrt + + allocate( c6ab(nat*(nat+1)/2),dc6ab(nat,nat), & + & source = 0.0_wp ) + + eabc = 0.0_wp + +!$OMP parallel private(i,ia,j,ja,ij,r2ij,c6ij,dic6ij,djc6ij) & +!$omp& shared (c6ab,dc6ab) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 +! if(i.eq.j) cycle + ja = at(j) + ij = i*(i-1)/2 + j + +! first check if we want this contribution + r2ij = r2ab(ij) + if(r2ij.gt.r_thr) cycle + + ! temps + c6ij = 0.0_wp + dic6ij = 0.0_wp + djc6ij = 0.0_wp + ! all refs + do ii = 1, refn(ia) + k = itbl(ii,i) + do jj = 1, refn(ja) + l = itbl(jj,j) + c6ij = c6ij + zvec(k)*zvec(l)*c6abns(k,l) + dic6ij = dic6ij + dzvec(k)*zvec(l)*c6abns(k,l) + djc6ij = djc6ij + zvec(k)*dzvec(l)*c6abns(k,l) + enddo + enddo + ! save + c6ab(ij) = c6ij + dc6ab(i,j) = dic6ij + dc6ab(j,i) = djc6ij + enddo + enddo +!$omp enddo +!$omp end parallel + +!$OMP parallel private(i,j,ij,ia,ja,k,ka,ik,jk,oorjk,oorik,atm,fdmp, & +!$omp& r2ij,cij,oorij,r2ik,r2jk,cik,cjk,r2ijk,rijk,cijk, & +!$omp& dijatm,djkatm,dikatm,dtmp,dijfdmp,djkfdmp,dikfdmp, & +!$omp& c9ijk,oor9ijk,dic9ijk,djc9ijk,dkc9ijk) & +!$omp& reduction(+:eabc,dc6dr) reduction(-:dc6dcn) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 + ja = at(j) + ij = i*(i-1)/2 + j + +! first check if we want this contribution + r2ij = r2ab(ij) + if(r2ij.gt.r_thr) cycle + cij = a1*sqrt(3._wp*r4r2(ia)*r4r2(ja))+a2 + oorij = 1._wp/sqrt(r2ij) + do k = 1, j-1 + ka = at(k) + ik = i*(i-1)/2 + k + jk = j*(j-1)/2 + k + r2ik = r2ab(ik) + r2jk = r2ab(jk) + if((r2ik.gt.r_thr).or.(r2jk.gt.r_thr)) cycle + cik = a1*sqrt(3._wp*r4r2(ia)*r4r2(ka))+a2 + cjk = a1*sqrt(3._wp*r4r2(ja)*r4r2(ka))+a2 + r2ijk = r2ij*r2ik*r2jk + rijk = sqrt(r2ijk) + cijk = cij*cjk*cik + oorjk = 1._wp/sqrt(r2jk) + oorik = 1._wp/sqrt(r2ik) + + atm = ((0.375_wp * (r2ij+r2jk-r2ik) & + & * (r2ij+r2ik-r2jk) & + & * (r2ik+r2jk-r2ij) / r2ijk ) + 1._wp)/(rijk**3) + dijatm=-0.375_wp*(r2ij**3+r2ij**2*(r2jk+r2ik) & + & +r2ij*(3._wp*r2jk**2+2._wp*r2jk*r2ik+3._wp*r2ik**2) & + & -5._wp*(r2jk-r2ik)**2*(r2jk+r2ik)) & + & /(r2ijk*rijk**3)*oorij + djkatm=-0.375_wp*(r2jk**3+r2jk**2*(r2ik+r2ij) & + & +r2jk*(3._wp*r2ik**2+2._wp*r2ik*r2ij+3._wp*r2ij**2) & + & -5._wp*(r2ik-r2ij)**2*(r2ik+r2ij)) & + & /(r2ijk*rijk**3)*oorjk + dikatm=-0.375_wp*(r2ik**3+r2ik**2*(r2jk+r2ij) & + & +r2ik*(3._wp*r2jk**2+2._wp*r2jk*r2ij+3._wp*r2ij**2) & + & -5._wp*(r2jk-r2ij)**2*(r2jk+r2ij)) & + & /(r2ijk*rijk**3)*oorik + + fdmp = one/(one+six*((cijk/rijk)**oth)**alp) + dtmp = -(oth*six*alp*((cijk/rijk)**oth)**alp)*fdmp**2 + dijfdmp = dtmp*oorij + djkfdmp = dtmp*oorjk + dikfdmp = dtmp*oorik + + c9ijk = s9*sqrt(c6ab(ij)*c6ab(jk)*c6ab(ik)) + + oor9ijk = atm*fdmp + eabc = eabc + c9ijk*oor9ijk + + dc6dr(ij) = dc6dr(ij) + (atm*dijfdmp - dijatm*fdmp)*c9ijk + dc6dr(ik) = dc6dr(ik) + (atm*dikfdmp - dikatm*fdmp)*c9ijk + dc6dr(jk) = dc6dr(jk) + (atm*djkfdmp - djkatm*fdmp)*c9ijk + dic9ijk = dc6ab(i,j)/c6ab(ij) + dc6ab(i,k)/c6ab(ik) + djc9ijk = dc6ab(j,i)/c6ab(ij) + dc6ab(j,k)/c6ab(jk) + dkc9ijk = dc6ab(k,j)/c6ab(jk) + dc6ab(k,i)/c6ab(ik) + dc6dcn(i) = dc6dcn(i) - 0.5_wp*c9ijk*oor9ijk*dic9ijk + dc6dcn(j) = dc6dcn(j) - 0.5_wp*c9ijk*oor9ijk*djc9ijk + dc6dcn(k) = dc6dcn(k) - 0.5_wp*c9ijk*oor9ijk*dkc9ijk + + enddo ! k/C + enddo ! j/B + enddo ! i/A +!$omp enddo +!$omp end parallel + + if (present(eout)) eout=eabc + +end subroutine dabcappr + + +!* here is the theory for the ATM-gradient (SAW, 180224) +! EABC = WA·WB·WC·DABC +! ∂EABC/∂X = ∂/∂X(WA·WB·WC·DABC) +! = ∂WA/∂X·WB·WC·DABC + WA·∂WB/∂X·WC·DABC + WA·WB·∂WC/∂X·WC·DABC +! + WA·WB·WC·∂DABC/∂X +! ∂/∂X = ∂rAB/∂X·∂/∂rAB + ∂rBC/∂X·∂/∂rBC + ∂rCA/∂X·∂/∂rCA +! = (δAX-δBX)∂/∂rAB + (δBX-δCX)∂/∂rBC + (δCX-δAX)∂/∂rCA +! ∂EABC/∂A = ∑A,ref ∑B,ref ∑C,ref +! + (∂WA/∂rAB-∂WA/∂rCA)·WB·WC·DABC +! + WA·∂WB/∂rAB·WC·DABC +! - WA·WB·∂WC/∂rCA·DABC +! + WA·WB·WC·(∂DABC/∂rAB-∂DABC/∂rCA) +! ∂EABC/∂B = ∑A,ref ∑B,ref ∑C,ref +! - ∂WA/∂rAB·WB·WC·DABC +! + WA·(∂WB/∂rBC-∂WB/∂rAB)·WC·DABC +! + WA·WB·∂WC/∂rBC·DABC +! + WA·WB·WC·(∂DABC/∂rBC-∂DABC/∂rAB) +! ∂EABC/∂C = ∑A,ref ∑B,ref ∑C,ref +! + ∂WA/∂rCA·WB·WC·DABC +! - WA·∂WB/∂rBC·WC·DABC +! + WA·WB·(∂WC/∂rCA-∂WC/∂rBC)·DABC +! + WA·WB·WC·(∂DABC/∂rCA-∂DABC/∂rBC) +! ∂WA/∂rAB = ∂CNA/∂rAB·∂WA/∂CNA w/ ζ=1 and WA=wA +! ATM = 3·cos(α)cos(β)cos(γ)+1 +! = 3/8(r²AB+r²BC-r²CA)(r²AB+r²CA-r²BC)(r²BC+r²CA-r²AB)/(r²BC·r²CA·r²AB)+1 +! ∂ATM/∂rAB = 3/4(2r⁶AB-r⁶BC-r⁶CA-r⁴AB·r²BC-r⁴AB·r²CA+r⁴BC·r²CA+r²BC·r⁴CA) +! /(r³AB·r²BC·r²CA) +! DABC = C9ABCns·f·ATM/(rAB·rBC·rCA)³ +! f = 1/(1+6(¾·∛[RAB·RBC·RCA/(rAB·rBC·rCA)])¹⁶) +! ∂(f/(r³AB·r³BC·r³CA)/∂rAB = +! ⅓·((6·(16-9)·(¾·∛[RAB·RBC·RCA/(rAB·rBC·rCA)])¹⁶-9)·f²/(r⁴AB·r³BC·r³CA) +subroutine dabcgrad(nat,ndim,at,xyz,s9,a1,a2,alp,dcn,zvec,dzvec,itbl,g,eout) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : r4r2, & +! & trapzd,thopi, & +! & refn,refal + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(in) :: dcn(nat,nat) + real(wp),intent(in) :: zvec(ndim) + real(wp),intent(in) :: dzvec(ndim) + integer, intent(in) :: itbl(7,nat) + real(wp),intent(inout) :: g(3,nat) + real(wp),intent(out),optional :: eout + + integer :: i,ii,ia,j,jj,ja,k,kk,ka,l,m,n + real(wp) :: rij(3),rjk(3),rik(3) + real(wp) :: r2ij,r2jk,r2ik + real(wp) :: cij,cjk,cik,cijk + real(wp) :: fdmp,dtmp,oor9tmp,c9tmp + real(wp) :: atm,r2ijk,c9ijk,oor9ijk,rijk + real(wp) :: drij(3),drjk(3),drik(3) + real(wp) :: oorij,oorjk,oorik + real(wp) :: dijfdmp,dikfdmp,djkfdmp + real(wp) :: dijatm,dikatm,djkatm + real(wp) :: dijoor9ijk,djkoor9ijk,dikoor9ijk + real(wp) :: x1,x2,x3,x4,x5,x6,x7,x8,x9 + real(wp) :: eabc + real(wp) :: dum1,dum2,dum3 + real(wp) :: one,oth,six,thf + parameter(one = 1._wp) + parameter(oth = 1._wp/3._wp) + parameter(six = 6._wp) + parameter(thf = 3._wp/4._wp) + real(wp) :: r_thr,gw_thr + parameter( r_thr=1600._wp) + parameter(gw_thr=0.0001_wp) + + intrinsic :: present,sqrt,sum + + eabc = 0._wp + +!$omp parallel private(ia,ja,ka,l,m,n, & +!$omp& rij,rjk,rik,r2ij,r2jk,r2ik, & +!$omp& cij,cjk,cik,cijk, & +!$omp& fdmp,dtmp,oor9tmp,c9tmp, & +!$omp& atm,r2ijk,c9ijk,oor9ijk,rijk, & +!$omp& drij,drjk,drik,oorij,oorjk,oorik, & +!$omp& dijfdmp,dikfdmp,djkfdmp, & +!$omp& dijatm,dikatm,djkatm, & +!$omp& dijoor9ijk,djkoor9ijk,dikoor9ijk, & +!$omp& x1,x2,x3,x4,x5,x6,x7,x8,x9) & +!$omp& reduction(+:g,eabc) +!$omp do schedule(dynamic) + do i = 1, nat + ia = at(i) + do j = 1, i-1 +! if(i.eq.j) cycle + ja = at(j) +! --- all distances, cutoff radii --- + rij = xyz(:,j) - xyz(:,i) + r2ij = sum(rij**2) + if(r2ij.gt.r_thr) cycle + cij = (a1*sqrt(3._wp*r4r2(ia)*r4r2(ja))+a2) + oorij = 1._wp/sqrt(r2ij) + do k = 1, j-1 +! if(k.eq.j) cycle +! if(i.eq.k) cycle + ka = at(k) + rik = xyz(:,i) - xyz(:,k) + rjk = xyz(:,k) - xyz(:,j) + r2ik = sum(rik**2) + r2jk = sum(rjk**2) + if((r2ik.gt.r_thr).or.(r2jk.gt.r_thr)) cycle + cik = (a1*sqrt(3._wp*r4r2(ia)*r4r2(ka))+a2) + cjk = (a1*sqrt(3._wp*r4r2(ja)*r4r2(ka))+a2) + r2ijk = r2ij*r2ik*r2jk + rijk = sqrt(r2ijk) + cijk = cij*cjk*cik + oorjk = 1._wp/sqrt(r2jk) + oorik = 1._wp/sqrt(r2ik) + + x2 = 0._wp + x4 = 0._wp + x6 = 0._wp + c9ijk = 0._wp + +! --- sum up all references --- + do ii = 1, refn(ia) ! refs of A + l = itbl(ii,i) + do jj = 1, refn(ja) ! refs of B + m = itbl(jj,j) + do kk = 1, refn(ka) ! refs of C + n = itbl(kk,k) + if ((zvec(l)*zvec(m)*zvec(n)).lt.gw_thr) cycle + c9tmp = s9*thopi*trapzd(refal(:,ii,ia)*refal(:,jj,ja) & + & *refal(:,kk,ka)) + + c9ijk = c9ijk + c9tmp*zvec(n)*zvec(m)*zvec(l) +! --- intermediates --- +! ∂WA/∂CNA·WB·WC + x2 = x2 - dzvec(l)*zvec(m)*zvec(n)*c9tmp +! WA·∂WB/∂CNB·WC + x4 = x4 - dzvec(m)*zvec(l)*zvec(n)*c9tmp +! WA·WB·∂WC/∂CNC + x6 = x6 - dzvec(n)*zvec(m)*zvec(l)*c9tmp + + enddo ! refs of k/C + enddo ! refs of j/B + enddo ! refs of i/A + +! --- geometrical term and r⁻³AB·r⁻³BC·r⁻³CA --- +! ATM = 3·cos(α)cos(β)cos(γ)+1 +! = 3/8(r²AB+r²BC-r²CA)(r²AB+r²CA-r²BC)(r²BC+r²CA-r²AB) +! /(r²BC·r²CA·r²AB)+1 + atm = ((0.375_wp * (r2ij+r2jk-r2ik) & + & * (r2ij+r2ik-r2jk) & + & * (r2ik+r2jk-r2ij) / r2ijk ) + 1._wp)/(rijk**3) + dijatm=-0.375_wp*(r2ij**3+r2ij**2*(r2jk+r2ik) & + & +r2ij*(3._wp*r2jk**2+2._wp*r2jk*r2ik+3._wp*r2ik**2) & + & -5._wp*(r2jk-r2ik)**2*(r2jk+r2ik)) & + & /(r2ijk*rijk**3)*oorij + djkatm=-0.375_wp*(r2jk**3+r2jk**2*(r2ik+r2ij) & + & +r2jk*(3._wp*r2ik**2+2._wp*r2ik*r2ij+3._wp*r2ij**2) & + & -5._wp*(r2ik-r2ij)**2*(r2ik+r2ij)) & + & /(r2ijk*rijk**3)*oorjk + dikatm=-0.375_wp*(r2ik**3+r2ik**2*(r2jk+r2ij) & + & +r2ik*(3._wp*r2jk**2+2._wp*r2jk*r2ij+3._wp*r2ij**2) & + & -5._wp*(r2jk-r2ij)**2*(r2jk+r2ij)) & + & /(r2ijk*rijk**3)*oorik + +! --- damping function --- +! 1/(1+6(¾·∛[RAB·RBC·RCA/(rAB·rBC·rCA)])¹⁶) + fdmp = one/(one+six*(thf*(cijk/rijk)**oth)**alp) + dtmp = -(oth*six*alp*(thf*(cijk/rijk)**oth)**alp)*fdmp**2 + dijfdmp = dtmp*oorij + djkfdmp = dtmp*oorjk + dikfdmp = dtmp*oorik + +! --- intermediates --- +! ∂WA/∂rAB·WB·WC·DABC = ∂CNA/∂rAB·(∂WA/∂CNA·WB·WC)·DABC + x1 = x2*dcn(i,j)*( atm*fdmp ) +! ∂WA/∂rCA·WB·WC·DABC = ∂CNA/∂rCA·(∂WA/∂CNA·WB·WC)·DABC + x2 = x2*dcn(i,k)*( atm*fdmp ) +! WA·∂WB/∂rBC·WC·DABC = ∂CNB/∂rBC·(WA·∂WB/∂rBC·WC)·DABC + x3 = x4*dcn(j,k)*( atm*fdmp ) +! WA·∂WB/∂rAB·WC·DABC = ∂CNB/∂rAB·(WA·∂WB/∂rAB·WC)·DABC + x4 = x4*dcn(i,j)*( atm*fdmp ) +! WA·WB·∂WC/∂rCA·DABC = ∂CNC/∂rCA·(WA·WB·∂WC/∂rCA)·DABC + x5 = x6*dcn(i,k)*( atm*fdmp ) +! WA·WB·∂WC/∂rBC·DABC = ∂CNC/∂rBC·(WA·WB·∂WC/∂rBC)·DABC + x6 = x6*dcn(j,k)*( atm*fdmp ) +! WA·WB·WC·∂DABC/∂rAB + x7 = c9ijk*( atm*dijfdmp-dijatm*fdmp ) +! WA·WB·WC·∂DABC/∂rBC + x8 = c9ijk*( atm*djkfdmp-djkatm*fdmp ) +! WA·WB·WC·∂DABC/∂rCA + x9 = c9ijk*( atm*dikfdmp-dikatm*fdmp ) + +! --- build everything together --- + eabc = eabc + c9ijk*atm*fdmp + +! ∂rAB/∂A = -∂rAB/∂B + drij = rij*oorij +! ∂rBC/∂B = -∂rBC/∂C + drjk = rjk*oorjk +! ∂rCA/∂C = -∂rCA/∂A + drik = rik*oorik + +! ∂EABC/∂A = +! + (∂WA/∂rAB-∂WA/∂rCA)·WB·WC·DABC +! + WA·∂WB/∂rAB·WC·DABC +! - WA·WB·∂WC/∂rCA·DABC +! + WA·WB·WC·(∂DABC/∂rAB-∂DABC/∂rCA) + g(:,i) = g(:,i) + ( & + & + (x1+x4+x7)*drij & + & - (x2+x5+x9)*drik ) +! ∂EABC/∂B = +! - ∂WA/∂rAB·WB·WC·DABC +! + WA·(∂WB/∂rBC-∂WB/∂rAB)·WC·DABC +! + WA·WB·∂WC/∂rBC·DABC +! + WA·WB·WC·(∂DABC/∂rBC-∂DABC/∂rAB) + g(:,j) = g(:,j) + ( & + & - (x1+x4+x7)*drij & + & + (x3+x6+x8)*drjk ) +! ∂EABC/∂C = +! + ∂WA/∂rCA·WB·WC·DABC +! - WA·∂WB/∂rBC·WC·DABC +! + WA·WB·(∂WC/∂rCA-∂WC/∂rBC)·DABC +! + WA·WB·WC·(∂DABC/∂rCA-∂DABC/∂rBC) + g(:,k) = g(:,k) + ( & + & + (x2+x5+x9)*drik & + & - (x3+x6+x8)*drjk ) + + enddo ! k/C + enddo ! j/B + enddo ! i/A +!$omp enddo +!$omp endparallel + + if (present(eout)) eout=eabc + +end subroutine dabcgrad + + +subroutine d4_numgrad(nat,ndim,at,q,xyz, & + & s6,s8,s9,a1,a2,alp,wf,g_a,g_c,mbd,numg) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : covncoord,d4,edisp + implicit none + integer, intent(in) :: nat + integer, intent(in) :: ndim + integer, intent(in) :: at(nat) + real(wp),intent(in) :: q(nat) + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: s6,s8,s9,a1,a2 + integer, intent(in) :: alp + real(wp),intent(in) :: wf,g_a,g_c + integer, intent(in) :: mbd + real(wp),intent(inout) :: numg(3,nat) + + integer :: k,l + real(wp) :: er,el,step,cn_thr + real(wp),allocatable :: xyzl(:,:) + real(wp),allocatable :: xyzr(:,:) + real(wp),allocatable :: xyzdup(:,:) + real(wp),allocatable :: c6abns(:,:) + real(wp),allocatable :: cn(:) + real(wp),allocatable :: gw(:) + parameter(step=1e-4_wp) + parameter(cn_thr=1600._wp) + + allocate( xyzr(3,nat),xyzl(3,nat), source=xyz ) + allocate( c6abns(ndim,ndim),cn(nat),gw(ndim), & + & source = 0._wp ) + + do l = 1, 3 + do k = 1, nat + er = 0._wp + el = 0._wp + cn=0._wp + gw=0._wp + c6abns=0._wp + xyzr = xyz + xyzr(l,k) = xyz(l,k) + step + call covncoord(nat,at,xyzr,cn,cn_thr) + call d4(nat,ndim,at,wf,g_a,g_c,cn,gw,c6abns) + call edisp(nat,ndim,at,q,xyzr,s6,s8,s9,a1,a2,alp,g_a,g_c, & + & gw,c6abns,mbd,er) + cn=0._wp + gw=0._wp + c6abns=0._wp + xyzl = xyz + xyzl(l,k) = xyz(l,k) - step + call covncoord(nat,at,xyzl,cn,cn_thr) + call d4(nat,ndim,at,wf,g_a,g_c,cn,gw,c6abns) + call edisp(nat,ndim,at,q,xyzl,s6,s8,s9,a1,a2,alp,g_a,g_c, & + & gw,c6abns,mbd,el) + numg(l,k) = numg(l,k) + (er-el)/(2*step) + enddo + enddo + +end subroutine d4_numgrad + +subroutine dispmb(E,aw,xyz,oor6ab,nat) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : trapzd, ootpi + implicit none + integer, intent(in) :: nat + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: aw(23,nat) + real(wp),intent(in) :: oor6ab(nat,nat) + real(wp),intent(out) :: E + + integer :: i,j,ii,jj,k + integer :: info + real(wp) :: tau(3,3),spur(23),d_,d2,r(3),r2,alpha + real(wp) :: two(23),atm(23),d3 + real(wp),allocatable :: T (:,:) + real(wp),allocatable :: A (:,:) + real(wp),allocatable :: AT(:,:) + real(wp),allocatable :: F (:,:) + real(wp),allocatable :: F_(:,:) + real(wp),allocatable :: d (:) + real(wp),allocatable :: w (:) + + intrinsic :: sum,sqrt,minval,log + + allocate( T(3*nat,3*nat), A(3*nat,3*nat), AT(3*nat,3*nat), & + & F(3*nat,3*nat), F_(3*nat,3*nat), d(3*nat), & + & w(12*nat), & + & source = 0.0_wp ) + + spur = 0.0_wp + + do i = 1, 3*nat + F(i,i) = 1.0_wp + enddo + + do i = 1, nat + do j = 1, i-1 + r = xyz(:,j) - xyz(:,i) + r2 = sum(r**2) + do ii = 1, 3 + tau(ii,ii) = (3*r(ii)*r(ii)-r2)/r2 + do jj = ii+1, 3 + tau(ii,jj) = (3*r(ii)*r(jj))/r2 + tau(jj,ii) = tau(ii,jj) + enddo + enddo + tau = tau*sqrt(oor6ab(i,j)) + T(3*i-2:3*i,3*j-2:3*j) = tau + T(3*j-2:3*j,3*i-2:3*i) = tau + enddo + enddo + + !call prmat(6,T,3*nat,3*nat,'T') + + do k = 1, 23 + A = 0.0_wp + do i = 1, nat + alpha = sqrt(aw(k,i)) + A(3*i-2,3*i-2) = alpha + A(3*i-1,3*i-1) = alpha + A(3*i ,3*i ) = alpha + enddo + + AT = 0.0d0 + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,A,3*nat,T, & + & 3*nat,0.0_wp,F_,3*nat) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,F_,3*nat,A, & + & 3*nat,0.0_wp,AT,3*nat) + + F_ = F - AT + + d = 0.0d0 + call dsyev('N','U',3*nat,F_,3*nat,d,w,12*nat,info) + if (info.ne.0) then +! call raise('W','MBD eigenvalue not solvable') + print'(x''* MBD eigenvalue not solvable'')' + E = 0.0_wp + return + endif + if (minval(d).le.0.0d0) then +! call raise('W','Negative MBD eigenvalue occurred') + print'(x''* Negative MBD eigenvalue occurred'')' + E = 0.0_wp + return + endif + + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,AT,3*nat,AT, & + & 3*nat,0.0_wp,F_,3*nat) +! call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,F_,3*nat,AT, & +! & 3*nat,0.0_wp,A,3*nat) + + d_ = 1.0_wp; d2 = 0.0_wp!; d3 = 0.0_wp + do i = 1, 3*nat + d_ = d_ * d(i) + d2 = d2 - F_(i,i) +! d3 = d3 - A(i,i) + enddo + spur(k) = log(d_) - d2*0.5 +! two(k) = d2/2.0_wp +! atm(k) = d3/3.0_wp + enddo + + E = trapzd(spur)*ooTPI + !print*,' full contribution', trapzd(spur)*ooTPI + !print*,' manybody contribution', trapzd(spur-two)*ooTPI + !print*,' twobody contribution', trapzd(two)*ootpi + !print*,'threebody contribution', trapzd(atm)*ootpi + + deallocate(T,A,AT,F,F_,d) +end subroutine dispmb + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! !WARNING!WARNING!WARNING!WARNING!WARNING!WARNING!WARNING!WARNING! !! +!! This implementation of the MBD gradient is incorrect, DO NOT USE! !! +!! !WARNING!WARNING!WARNING!WARNING!WARNING!WARNING!WARNING!WARNING! !! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +subroutine mbdgrad(nat,xyz,aw,daw,oor6ab,g,E) + use xtb_mctc_accuracy, only: wp +! use precision, only : wp => dp +! use dftd4, only : trapzd, ootpi + implicit none + integer, intent(in) :: nat + real(wp),intent(in) :: xyz(3,nat) + real(wp),intent(in) :: aw(23,nat) + real(wp),intent(in) :: daw(23,3,nat) + real(wp),intent(in) :: oor6ab(nat,nat) + real(wp),intent(inout) :: g(3,nat) + real(wp),intent(out),optional :: E + + integer :: i,ii,j,jj,k,kk,l,ll,m,n + integer :: info + real(wp) :: spur(23) + real(wp) :: fdmp,dfdmp + real(wp) :: dum,dum2,ddum(3) + real(wp) :: r(3),r2,drij(3) + real(wp) :: alpha + real(wp) :: tau(3,3),dtau(3,3,3) + real(wp),allocatable :: dspur(:,:,:) + real(wp),allocatable :: dA(:,:) + real(wp),allocatable :: dT(:,:) + real(wp),allocatable :: dAT(:,:) + real(wp),allocatable :: nT(:,:,:) ! nabla T + real(wp),allocatable :: T(:,:) + real(wp),allocatable :: A(:,:) + real(wp),allocatable :: AT(:,:) + real(wp),allocatable :: dF(:,:) + real(wp),allocatable :: F(:,:) + real(wp),allocatable :: tmp1(:,:) + real(wp),allocatable :: tmp2(:,:) + real(wp),allocatable :: d(:) + real(wp),allocatable :: w(:) + + intrinsic :: sum,sqrt,minval + + ! the MBD calculation in this RPA-like scheme needs quite a lot + ! of memory, which might be problematic for big systems. + ! We could use one or maybe to matrices less which would + ! obfuscate the code + allocate( T(3*nat,3*nat),A(3*nat,3*nat),AT(3*nat,3*nat), & + & F(3*nat,3*nat),dF(3*nat,3*nat), & + & tmp1(3*nat,3*nat),tmp2(3*nat,3*nat), & + & dT(3*nat,3*nat),dA(3*nat,3*nat), & + & dAT(3*nat,3*nat),nT(3*nat,3*nat,3), & + & d(3*nat),w(12*nat),dspur(23,3,nat), & + & source = 0.0_wp ) + + spur = 0.0_wp + + do i = 1, 3*nat + F(i,i) = 1.0_wp + enddo + +!----------------------------------------------------------------------- +! interaction tensor setup SAW 1708 +!----------------------------------------------------------------------- + do i = 1, nat + do j = 1, i-1 + r = xyz(:,j) - xyz(:,i) + r2 = sum(r**2) + do ii = 1, 3 + tau(ii,ii) = (3*r(ii)**2-r2)/r2 + do jj = ii+1, 3 + tau(ii,jj) = (3*r(ii)*r(jj))/r2 + tau(jj,ii) = tau(ii,jj) + enddo + enddo + + fdmp = sqrt(oor6ab(i,j)) + !print*, fdmp + tau = tau*fdmp + T(3*i-2:3*i,3*j-2:3*j) = tau + T(3*j-2:3*j,3*i-2:3*i) = tau + +!----------------------------------------------------------------------- +! derivative of interaction tensor SAW 1802 +!----------------------------------------------------------------------- + dfdmp = -3*oor6ab(i,j)**2/fdmp*r2**2 ! *sqrt(r2) + + do ii = 1, 3 + dtau(ii,ii,ii) = (15*r(ii)*(0.6_wp*r2-r(ii)**2))/r2**2 + do jj = ii+1, 3 + dtau(jj,ii,ii) = (15*r(jj)*(0.2_wp*r2-r(ii)**2))/r2**2 + dtau(ii,jj,ii) = dtau(jj,ii,ii) + dtau(ii,ii,jj) = dtau(jj,ii,ii) + dtau(jj,jj,ii) = (15*r(ii)*(0.2_wp*r2-r(jj)**2))/r2**2 + dtau(jj,ii,jj) = dtau(jj,jj,ii) + dtau(ii,jj,jj) = dtau(jj,jj,ii) + do kk = jj+1, 3 + dtau(ii,jj,kk) = -(15*r(ii)*r(jj)*r(kk))/r2**2 + dtau(jj,kk,ii) = dtau(ii,jj,kk) + dtau(kk,ii,jj) = dtau(ii,jj,kk) + dtau(kk,jj,ii) = dtau(ii,jj,kk) + dtau(ii,kk,jj) = dtau(ii,jj,kk) + dtau(jj,ii,kk) = dtau(ii,jj,kk) + enddo + enddo + enddo + + !drij = r/sqrt(r2) + + dtau(:,:,1) = ( dtau(:,:,1)*fdmp + tau*dfdmp*r(1) ) + dtau(:,:,2) = ( dtau(:,:,2)*fdmp + tau*dfdmp*r(2) ) + dtau(:,:,3) = ( dtau(:,:,3)*fdmp + tau*dfdmp*r(3) ) + + !print*,dtau + nT(3*i-2:3*i,3*j-2:3*j,1:3) = dtau + nT(3*j-2:3*j,3*i-2:3*i,1:3) = dtau + + enddo + enddo + !call prmat(6,T,3*nat,3*nat,'T') + +!----------------------------------------------------------------------- +! RPA-like calculation of MBD energy SAW 1708 +!----------------------------------------------------------------------- +! EMBD = 1/(2π)∫dω Tr{log[1-AT]} = 1/(2π)∫dω log[∏(i)Λii] +! E(2) = 1/(2π)∫dω ½ Tr{(AT)²} ! this two-body energy has to be removed +!----------------------------------------------------------------------- + do k = 1, 23 + A = 0.0_wp + do i = 1, nat + alpha = sqrt(aw(k,i)) + A(3*i-2,3*i-2) = alpha + A(3*i-1,3*i-1) = alpha + A(3*i ,3*i ) = alpha + enddo + + AT = 0.0_wp + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,A,3*nat,T, & + & 3*nat,0.0_wp,tmp1,3*nat) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,tmp1,3*nat,A, & + & 3*nat,0.0_wp,AT,3*nat) + !call prmat(6,AT,3*nat,3*nat,'AT') + + tmp1 = F - AT + !call prmat(6,dF,3*nat,3*nat,'1-AT') + + d = 0.0d0 + call dsyev('V','U',3*nat,tmp1,3*nat,d,w,12*nat,info) + !call prmat(6,tmp1,3*nat,3*nat,'F eigv.') + if (info.ne.0) then +! call raise('W','MBD eigenvalue not solvable') + print'(x''* MBD eigenvalue not solvable'')' + E = 0.0_wp + return + endif + if (minval(d).le.0.0d0) then +! call raise('W','Negative MBD eigenvalue occurred') + print'(x''* Negative MBD eigenvalue occurred'')' + E = 0.0_wp + return + endif + +! two-body contribution to energy + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,AT,3*nat,AT, & + & 3*nat,0.0_wp,tmp2,3*nat) + !call prmat(6,dF,3*nat,3*nat,'dF') + + +! get the trace + dum = 1.0_wp; dum2 = 0.0_wp + do i = 1, 3*nat + dum = dum * d(i) + dum2 = dum2 + tmp2(i,i) + enddo + spur(k) = log(dum) + 0.5_wp * dum2 + !print*, log(dum), 0.5_wp*dum2,spur(k) + +!----------------------------------------------------------------------- +! MBD gradient calculation SAW 1803 +!----------------------------------------------------------------------- +! Some theory: +! EMBD = 1/(2π)∫dω Tr{log[1-AT]} = 1/(2π)∫dω log[∏(i)Λii] +! E(2) = 1/(2π)∫dω ½ Tr{(AT)²} +! ∇EMBD = 1/(2π)∫dω Tr{∇(log[1-AT])} = 1/(2π)∫dω Tr{(1-AT)⁻¹·(∇AT+A∇T)} +! = 1/(2π)∫dω Tr{(1-A^½TA^½)⁻¹·((∇A^½)TA^½+A^½(∇T)A^½+A^½T(∇A^½))} +! (1-AT)⁻¹ = U·Λ⁻¹·U† w/ U⁻¹ = U† if (1-AT) is symmetrized +! Aijkl = δij·δkl·∑(ref)Wi·α +! ∂/∂X Aijkl = δij·δkl·∑(ref)∂Wi/∂CNi·∂CNi/∂rij·∂rij/∂X·α +!----------------------------------------------------------------------- +! eigenvectors are still saved on tmp1, eigenvalues are still on d +! we (over)use tmp2 to hold intermediate results +!----------------------------------------------------------------------- + +! get the inverse of 1-AT by using its eigenvalues + dF = 0.0_wp + do i = 1, 3*nat + dF(i,i) = 1._wp/d(i) + enddo + !call prmat(6,dF,3*nat,3*nat,'dF') +! (1-AT)⁻¹ = U·Λ⁻¹·U† + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,tmp1,3*nat,dF, & + & 3*nat,0.0_wp,tmp2,3*nat) +! call dgemm('N','T',3*nat,3*nat,3*nat,1.0_wp,tmp2,3*nat,tmp1, & +! & 3*nat,0.0_wp,AT,3*nat) + !call prmat(6,dF,3*nat,3*nat,'dF') +! unfortunately this might not be enough, we have to substract the +! twobody gradient for the dipole-dipole interaction, which is in +! fact not easily accessable from here. +! If this is correct, +! E(2) = 1/(2π)∫dω ½ Tr{(AT)²} +! ∇E(2) = 1/(2π)∫dω Tr{(AT)·(∇AT+A∇T)} +! then the MBD gradient w/o two-body contrib. could be represented by +! dF = dF - AT +! or more easier by the use of dgemm's beta by replacing the last +! dgemm by: +! call dgemm('N','T',3*nat,3*nat,3*nat,1.0_wp,tmp2,3*nat,tmp1, & +! & 3*nat,1.0_wp,AT,3*nat) +! But we would have to consider AT instead of dF in the following code +! which would be at least confusing + +!----------------------------------------------------------------------- +! Efficient MBD-Gradient calculation, O(N³) SAW 1803 +!----------------------------------------------------------------------- + do l = 1, 3 + dA = 0.0_wp + do i = 1, nat + dA(3*i-2,3*i-2) = 0.5*daw(k,l,i)/sqrt(aw(k,i)) + dA(3*i-1,3*i-1) = 0.5*daw(k,l,i)/sqrt(aw(k,i)) + dA(3*i ,3*i ) = 0.5*daw(k,l,i)/sqrt(aw(k,i)) + enddo + +! (∇A^½)TA^½ + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,dA,3*nat,T, & + & 3*nat,0.0_wp,tmp2,3*nat) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,tmp2,3*nat,A, & + & 3*nat,0.0_wp,dAT,3*nat) + +! (∇A^½)TA^½+A^½(∇T)A^½ (please note the use of beta=1.0!) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,A,3*nat,nT(:,:,l), & + & 3*nat,0.0_wp,tmp2,3*nat) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,tmp2,3*nat,A, & + & 3*nat,1.0_wp,dAT,3*nat) + +! last term and we have: (∇A^½)TA^½+A^½(∇T)A^½+A^½T(∇A^½) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,A,3*nat,T, & + & 3*nat,0.0_wp,tmp2,3*nat) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,tmp2,3*nat,dA, & + & 3*nat,1.0_wp,dAT,3*nat) + +! by multiplying the prefactor we get to: +! ((1-A^½TA^½)⁻¹+A^½TA^½)·((∇A^½)TA^½+A^½(∇T)A^½+A^½T(∇A^½)) + call dgemm('N','N',3*nat,3*nat,3*nat,1.0_wp,AT,3*nat,dAT, & + & 3*nat,0.0_wp,tmp2,3*nat) +! now the other term of +! [(1-A^½TA^½)⁻¹+A^½TA^½),((∇A^½)TA^½+A^½(∇T)A^½+A^½T(∇A^½)] + call dgemm('N','N',3*nat,3*nat,3*nat,-1.0_wp,dAT,3*nat,AT, & + & 3*nat,1.0_wp,tmp2,3*nat) + + do i = 1, nat + dspur(k,l,i) = dspur(k,l,i) & + & + tmp2(3*i-2,3*i-2) & + & + tmp2(3*i-1,3*i-1) & + & + tmp2(3*i ,3*i ) + enddo ! all atoms + + enddo ! cartesian parts + + enddo ! k, imaginary frequencies + + E = trapzd(spur)*ootpi + !print*, E + do i = 1, nat + do j = 1, 3 + g(j,i) = g(j,i) + ootpi*trapzd(dspur(:,j,i)) + !print*,ootpi*trapzd(dspur(:,j,i)) + enddo + enddo + + deallocate( T,A,AT,F,tmp1,tmp2,dT,dA,dAT,dF,nT,d,w,dspur ) + +end subroutine mbdgrad + +end module dftd4 diff --git a/src/diag3x3.f90 b/src/diag3x3.f90 new file mode 100644 index 0000000..829facd --- /dev/null +++ b/src/diag3x3.f90 @@ -0,0 +1,264 @@ +! This is free and unencumbered software released into the public domain. +! +! Anyone is free to copy, modify, publish, use, compile, sell, or +! distribute this software, either in source code form or as a compiled +! binary, for any purpose, commercial or non-commercial, and by any +! means. +! +! In jurisdictions that recognize copyright laws, the author or authors +! of this software dedicate any and all copyright interest in the +! software to the public domain. We make this dedication for the benefit +! of the public at large and to the detriment of our heirs and +! successors. We intend this dedication to be an overt act of +! relinquishment in perpetuity of all present and future rights to this +! software under copyright law. +! +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, +! EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF +! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. +! IN NO EVENT SHALL THE AUTHORS BE LIABLE FOR ANY CLAIM, DAMAGES OR +! OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, +! ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR +! OTHER DEALINGS IN THE SOFTWARE. +! +! For more information, please refer to + +!> Analytical implementation of the 3x3 eigenproblem and its solution. +module diag3x3 + implicit none + private + + public :: eigval3x3, eigvec3x3 + + + !> Floating point precision + integer, parameter :: wp = selected_real_kind(15) + + !> 2π/3 + real(wp), parameter :: twothirdpi = 8.0_wp * atan(1.0_wp) / 3.0_wp + + !> Numerical precision + real(wp), parameter :: eps = epsilon(1.0_wp) + + +contains + + +!> Calculates eigenvalues based on the trigonometric solution of A = pB + qI +pure subroutine eigval3x3(a, w) + + !> The symmetric input matrix + real(wp), intent(in) :: a(3, 3) + + !> Contains eigenvalues on exit + real(wp), intent(out) :: w(3) + + real(wp) :: q, p, r + + r = a(1, 2) * a(1, 2) + a(1, 3) * a(1, 3) + a(2, 3) * a(2, 3) + q = (a(1, 1) + a(2, 2) + a(3, 3)) / 3.0_wp + w(1) = a(1, 1) - q + w(2) = a(2, 2) - q + w(3) = a(3, 3) - q + p = sqrt((w(1) * w(1) + w(2) * w(2) + w(3) * w(3) + 2*r) / 6.0_wp) + r = (w(1) * (w(2) * w(3) - a(2, 3) * a(2, 3)) & + & - a(1, 2) * (a(1, 2) * w(3) - a(2, 3) * a(1, 3)) & + & + a(1, 3) * (a(1, 2) * a(2, 3) - w(2) * a(1, 3))) / (p*p*p) * 0.5_wp + + if (r <= -1.0_wp) then + r = 0.5_wp * twothirdpi + else if (r >= 1.0_wp) then + r = 0.0_wp + else + r = acos(r) / 3.0_wp + end if + + w(3) = q + 2 * p * cos(r) + w(1) = q + 2 * p * cos(r + twothirdpi) + w(2) = 3 * q - w(1) - w(3) + +end subroutine eigval3x3 + + +!> Calculates eigenvector using an analytical method based on vector cross +! products. +pure subroutine eigvec3x3(a, w, q) + + !> The symmetric input matrix, destroyed while solving + real(wp), intent(inout) :: a(3,3) + + !> Contains eigenvalues on exit + real(wp), intent(out) :: w(3) + + !> Contains eigenvectors on exit + real(wp), intent(out) :: q(3,3) + + !> Local variables + real(wp) :: norm, n1, n2, n3, precon + integer :: i + + w(1) = max(abs(a(1, 1)), abs(a(1, 2))) + w(2) = max(abs(a(1, 3)), abs(a(2, 2))) + w(3) = max(abs(a(2, 3)), abs(a(3, 3))) + precon = max(w(1), max(w(2), w(3))) + + ! null matrix + if (precon < eps) then + w(1) = 0.0_wp + w(2) = 0.0_wp + w(3) = 0.0_wp + q(1, 1) = 1.0_wp + q(2, 2) = 1.0_wp + q(3, 3) = 1.0_wp + q(1, 2) = 0.0_wp + q(1, 3) = 0.0_wp + q(2, 3) = 0.0_wp + q(2, 1) = 0.0_wp + q(3, 1) = 0.0_wp + q(3, 2) = 0.0_wp + return + end if + + norm = 1.0_wp / precon + + a(1, 1) = a(1, 1) * norm + a(1, 2) = a(1, 2) * norm + a(2, 2) = a(2, 2) * norm + a(1, 3) = a(1, 3) * norm + a(2, 3) = a(2, 3) * norm + a(3, 3) = a(3, 3) * norm + + ! Calculate eigenvalues + call eigval3x3(a, w) + + ! Compute first eigenvector + a(1, 1) = a(1, 1) - w(1) + a(2, 2) = a(2, 2) - w(1) + a(3, 3) = a(3, 3) - w(1) + + q(1, 1) = a(1, 2) * a(2, 3) - a(1, 3) * a(2, 2) + q(2, 1) = a(1, 3) * a(1, 2) - a(1, 1) * a(2, 3) + q(3, 1) = a(1, 1) * a(2, 2) - a(1, 2) * a(1, 2) + q(1, 2) = a(1, 2) * a(3, 3) - a(1, 3) * a(2, 3) + q(2, 2) = a(1, 3) * a(1, 3) - a(1, 1) * a(3, 3) + q(3, 2) = a(1, 1) * a(2, 3) - a(1, 2) * a(1, 3) + q(1, 3) = a(2, 2) * a(3, 3) - a(2, 3) * a(2, 3) + q(2, 3) = a(2, 3) * a(1, 3) - a(1, 2) * a(3, 3) + q(3, 3) = a(1, 2) * a(2, 3) - a(2, 2) * a(1, 3) + n1 = q(1, 1) * q(1, 1) + q(2, 1) * q(2, 1) + q(3, 1) * q(3, 1) + n2 = q(1, 2) * q(1, 2) + q(2, 2) * q(2, 2) + q(3, 2) * q(3, 2) + n3 = q(1, 3) * q(1, 3) + q(2, 3) * q(2, 3) + q(3, 3) * q(3, 3) + + norm = n1 + i = 1 + if (n2 > norm) then + i = 2 + norm = n1 + end if + if (n3 > norm) then + i = 3 + end if + + if (i == 1) then + norm = sqrt(1.0_wp / n1) + q(1, 1) = q(1, 1) * norm + q(2, 1) = q(2, 1) * norm + q(3, 1) = q(3, 1) * norm + else if (i == 2) then + norm = sqrt(1.0_wp / n2) + q(1, 1) = q(1, 2) * norm + q(2, 1) = q(2, 2) * norm + q(3, 1) = q(3, 2) * norm + else + norm = sqrt(1.0_wp / n3) + q(1, 1) = q(1, 3) * norm + q(2, 1) = q(2, 3) * norm + q(3, 1) = q(3, 3) * norm + end if + + ! Robustly compute a right-hand orthonormal set (ev1, u, v) + if (abs(q(1, 1)) > abs(q(2, 1))) then + norm = sqrt(1.0_wp / (q(1, 1) * q(1, 1) + q(3, 1) * q(3, 1))) + q(1, 2) = -q(3, 1) * norm + q(2, 2) = 0.0_wp + q(3, 2) = +q(1, 1) * norm + else + norm = sqrt(1.0_wp / (q(2, 1) * q(2, 1) + q(3, 1) * q(3, 1))) + q(1, 2) = 0.0_wp + q(2, 2) = +q(3, 1) * norm + q(3, 2) = -q(2, 1) * norm + end if + q(1, 3) = q(2, 1) * q(3, 2) - q(3, 1) * q(2, 2) + q(2, 3) = q(3, 1) * q(1, 2) - q(1, 1) * q(3, 2) + q(3, 3) = q(1, 1) * q(2, 2) - q(2, 1) * q(1, 2) + + ! Reset A + a(1, 1) = a(1, 1) + w(1) + a(2, 2) = a(2, 2) + w(1) + a(3, 3) = a(3, 3) + w(1) + + ! A*U + n1 = a(1, 1) * q(1, 2) + a(1, 2) * q(2, 2) + a(1, 3) * q(3, 2) + n2 = a(1, 2) * q(1, 2) + a(2, 2) * q(2, 2) + a(2, 3) * q(3, 2) + n3 = a(1, 3) * q(1, 2) + a(2, 3) * q(2, 2) + a(3, 3) * q(3, 2) + + ! A*V, note out of order computation + a(3, 3) = a(1, 3) * q(1, 3) + a(2, 3) * q(2, 3) + a(3, 3) * q(3, 3) + a(1, 3) = a(1, 1) * q(1, 3) + a(1, 2) * q(2, 3) + a(1, 3) * q(3, 3) + a(2, 3) = a(1, 2) * q(1, 3) + a(2, 2) * q(2, 3) + a(2, 3) * q(3, 3) + + ! UT*(A*U) - l2*E + n1 = q(1, 2) * n1 + q(2, 2) * n2 + q(3, 2) * n3 - w(2) + ! UT*(A*V) + n2 = q(1, 2) * a(1, 3) + q(2, 2) * a(2, 3) + q(3, 2) * a(3, 3) + ! VT*(A*V) - l2*E + n3 = q(1, 3) * a(1, 3) + q(2, 3) * a(2, 3) + q(3, 3) * a(3, 3) - w(2) + + if (abs(n1) >= abs(n3)) then + norm = max(abs(n1), abs(n2)) + if (norm > eps) then + if (abs(n1) >= abs(n2)) then + n2 = n2 / n1 + n1 = sqrt(1.0_wp / (1.0_wp + n2 * n2)) + n2 = n2 * n1 + else + n1 = n1 / n2 + n2 = sqrt(1.0_wp / (1.0_wp + n1 * n1)) + n1 = n1 * n2 + end if + q(1, 2) = n2 * q(1, 2) - n1 * q(1, 3) + q(2, 2) = n2 * q(2, 2) - n1 * q(2, 3) + q(3, 2) = n2 * q(3, 2) - n1 * q(3, 3) + end if + else + norm = max(abs(n3), abs(n2)) + if (norm > eps) then + if (abs(n3) >= abs(n2)) then + n2 = n2 / n3 + n3 = sqrt(1.0_wp / (1.0_wp + n2 * n2)) + n2 = n2 * n3 + else + n3 = n3 / n2 + n2 = sqrt(1.0_wp / (1.0_wp + n3 * n3)) + n3 = n3 * n2 + end if + q(1, 2) = n3 * q(1, 2) - n2 * q(1, 3) + q(2, 2) = n3 * q(2, 2) - n2 * q(2, 3) + q(3, 2) = n3 * q(3, 2) - n2 * q(3, 3) + end if + end if + + ! Calculate third eigenvector from cross product + q(1, 3) = q(2, 1) * q(3, 2) - q(3, 1) * q(2, 2) + q(2, 3) = q(3, 1) * q(1, 2) - q(1, 1) * q(3, 2) + q(3, 3) = q(1, 1) * q(2, 2) - q(2, 1) * q(1, 2) + + w(1) = w(1) * precon + w(2) = w(2) * precon + w(3) = w(3) * precon + +end subroutine eigvec3x3 + + +end module diag3x3 + diff --git a/src/egrad.f90 b/src/egrad.f90 new file mode 100644 index 0000000..1954c3c --- /dev/null +++ b/src/egrad.f90 @@ -0,0 +1,326 @@ +!cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +! important routine: +! get energy, gradient, charge and spin density on atoms from QC +!cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc + +subroutine egrad(first,nuc,xyz,iat,chrg,spin,etemp,E,grad,qat,aspin,ECP,gradfail) + use common1 + use qcxms_tblite, only: get_xtb_egrad, gfn1_xtb, gfn2_xtb + use qcxms_use_mndo, only: mndoout, mndograd + use qcxms_use_msindo, only: getmsindograd + use qcxms_use_orca, only: orcaout, rdorcagrad + use qcxms_use_turbomole, only: initm, rdtmgrad, setfermi + use qcxms_utility, only: qccall, getspin + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + implicit none + + integer :: nuc + integer :: chrg + integer :: spin + integer :: iat(nuc) + integer :: i,idum,stat + + real(wp) :: xyz (3,nuc) + real(wp) :: grad(3,nuc) + real(wp) :: qat(nuc) ! atomic charge (q-at) + real(wp) :: aspin(nuc) + real(wp) :: E,etemp + real(wp) :: d3a1,d3a2,d3s8,d3atm + real(wp) :: cn(nuc),dcn(3,nuc,nuc) + real(wp) :: egcp,ggcp(3,nuc),disp + + character(len=20) :: atmp + + logical :: first + logical :: ECP + logical :: ok,gradfail + + external system + + disp = 0 + E = 0 + grad = 0 + aspin= 0 + qat= 0 + gradfail=.false. + +!ccccccccccccccccccccccccccc +! dftb+ (DFTB3-D3(BJ)) +!ccccccccccccccccccccccccccc + + if(prog.eq.0)then + call dftbout(nuc,xyz,iat,chrg,spin,.true.,etemp,1.d-5) + call qccall(0,'job.last') + call dftbgrad(nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + if(.not.ok) then + call dftbout(nuc,xyz,iat,chrg,spin,.false.,etemp,1.d-4) + call qccall(0,'job.last2') + call dftbgrad(nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + if(ok)write(*,*)'healed!' + endif + endif + +!ccccccccccccccccccccccccccc +! mopac +!ccccccccccccccccccccccccccc + + if(prog.eq.1)then + call getmopgrad(nuc,iat,xyz,grad,chrg,etemp,.false.,E,qat,aspin) + call checkqc(nuc,E,grad,qat,ok,method) + endif + +!ccccccccccccccccccccccccccc +! TM +!ccccccccccccccccccccccccccc + + if(prog.eq.2)then + call system('rm -rf gradient energy dscf_problem') + open(unit=87,file='coord') + write(87,'(a)')'$coord' + do i=1,nuc + write(87,'(3F16.10,10x,a2)')& + &xyz(1,i),xyz(2,i),xyz(3,i),toSymbol(iat(i)) + enddo + write(87,'(a)')'$end' + close(87) + if(etemp.gt.0) call setfermi(etemp) + call qccall(2,'job.last') + call rdtmgrad (nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + endif + +!ccccccccccccccccccccccccccc +! ORCA +!ccccccccccccccccccccccccccc + + if(prog.eq.3)then + call orcaout(nuc,xyz,iat,chrg,spin,etemp,.true.,ECP) + call qccall(3,'job.last') + call rdorcagrad('job.last',nuc,grad,qat,aspin,E) +! second attempt + call checkqc(nuc,E,grad,qat,ok,method) + if(.not.ok) then + call qccall(3,'job.last2') + call rdorcagrad('job.last2',nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + if(ok)write(*,*)'healed!' + endif + endif + +!ccccccccccccccccccccccccccc +! MSINDO +!ccccccccccccccccccccccccccc + + if(prog.eq.4)then + call getmsindograd(first,nuc,iat,chrg,spin,xyz,etemp,4,grad,E,qat,aspin) + + call checkqc2(nuc,E,grad,qat,ok,method) + if(.not.ok) call getmsindograd(first,nuc,iat,chrg,spin,xyz,etemp,14,grad,E,qat,aspin) + + call checkqc2(nuc,E,grad,qat,ok,method) + if(.not.ok) call getmsindograd(first,nuc,iat,chrg,spin,xyz,etemp,16,grad,E,qat,aspin) + + call checkqc(nuc,E,grad,qat,ok,method) + endif + +!ccccccccccccccccccccccccccc +! MNDO99 +!ccccccccccccccccccccccccccc + + if(prog.eq.5)then + call mndoout(nuc,xyz,iat,chrg,spin,etemp,5,10) + call qccall(5,'job.last') + call mndograd('job.last',nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + if(.not.ok) then + call mndoout(nuc,xyz,iat,chrg,spin,etemp,5,20) + call qccall(5,'job.last2') + call mndograd('job.last2',nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + if(ok)write(*,*)'healed!' + endif + if(.not.ok) then + call mndoout(nuc,xyz,iat,chrg,spin,etemp,4,2) + call qccall(5,'job.last2') + call mndograd('job.last2',nuc,grad,qat,aspin,E) + call checkqc(nuc,E,grad,qat,ok,method) + if(ok)write(*,*)'healed!' + endif + endif + + +!cccccccccccccccccccccccccc +! XTB +!ccccccccccccccccccccccccc + if(prog.eq.6)then +! idum = spin + call getspin(nuc,iat,chrg,idum) + call callxtb(nuc,xyz,iat,chrg,idum,etemp,E,grad,qat,aspin) + call checkqc(nuc,E,grad,qat,ok,method) + if(.not.ok)then + gradfail=.true. + write(*,*) 'GRAD failed!' + endif + endif + +!cccccccccccccccccccccccccc +! GFN1-xTB +!ccccccccccccccccccccccccc + if(prog.eq.7)then + call getspin(nuc,iat,chrg,idum) +! if (with_tblite) then + call get_xtb_egrad(iat, xyz, chrg, idum, gfn1_xtb, etemp, & + & "xtb.last", qat, E, grad, stat, .false.) + ok = stat == 0 +! else +! call qcxtb2(nuc,xyz,iat,chrg,idum,E,etemp,grad,qat,aspin,.false.) +! end if + call checkqc(nuc,E,grad,qat,ok,method) + if(.not.ok)then + gradfail=.true. + write(*,*) 'QC calc failed!' + endif + endif + +!cccccccccccccccccccccccccc +! GFN2-xTB +!ccccccccccccccccccccccccc + if(prog.eq.8)then + call getspin(nuc,iat,chrg,idum) +! if (with_tblite) then + call get_xtb_egrad(iat, xyz, chrg, idum, gfn2_xtb, etemp, & + & "xtb.last", qat, E, grad, stat, .false.) + ok = stat == 0 +! else +! call qcxtb2(nuc,xyz,iat,chrg,idum,E,etemp,grad,qat,aspin,.false.) +! end if + call checkqc(nuc,E,grad,qat,ok,method) + if(.not.ok)then + gradfail=.true. + write(*,*) 'QC calc failed!' + endif + endif + + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! gcp and D3 +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + if(.not.ok) return + + if(gcp) then + atmp='dft/sv' + if(bas.eq.2)atmp='dft/svx' + if(bas.eq.3.or.bas.eq.9)atmp='dft/sv(p)' + if(bas.eq.4.or.bas.eq.10)atmp='dft/svp' + call calcgcp(nuc,iat,xyz,.false.,atmp,egcp,ggcp) + grad(1:3,1:nuc)=grad(1:3,1:nuc)+ggcp(1:3,1:nuc) + E=E+egcp + endif + +! return with ec=0 if parameters are zero (see input.f) +! make d3 standalone only available for dftb(0), msindo(4) or mndo99(5) +! in TM and ORCA it will be employed intrinsically + if (prog.eq.0 .or. prog.eq. 4 .or. prog.eq. 5)then +! call gdispxtb(nuc,xyz,iat,.false.,grad,ec) + call gdisp(nuc,iat,xyz,d3a1,d3a2,d3s8,d3atm,disp,grad,cn,dcn,.false.) + E = E + disp + endif +!ccccccccccccccccccccccccccc +! done +!ccccccccccccccccccccccccccc + +end + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! compute norm of electronic gradient +function gnorm(nuc,grad) + use xtb_mctc_accuracy, only: wp + implicit none + integer :: nuc,i + real(wp) :: gnorm + real(wp) :: grad(3,nuc) + real(wp) :: gn + + gn=0 + do i=1,nuc + gn=gn+grad(1,i)**2+grad(2,i)**2+grad(2,i)**2 + enddo + + gnorm=sqrt(gn) + +end + +! is E, grad and charge reasonable ? +subroutine checkqc(nuc,e,grad,qat,ok,method) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: nuc,method + real(wp) :: grad(3,nuc),e,qat(nuc) + real(wp) :: gnorm,gn + logical :: ok + + + ok=.false. + + if(abs(E).lt.1.d-8) then + write(*,*)'energy seems to be bogus!' + return + endif + + gn=gnorm(nuc,grad) + if(gn.lt.1.d-8.or.gn.gt.20.0) then + write(*,*)'grad seems to be bogus!' + E=0 + return + endif + + if (method .eq. 0 .OR. method .eq. 1 .OR. method .eq. 3) then + if(abs(maxval(qat)).lt.1.d-5) then + write(*,*)'WF seems to be bogus!',sum(qat) + E=0 + return + endif + endif + ok=.true. + +end + +! is E, grad and charge reasonable ? same as above without print +subroutine checkqc2(nuc,e,grad,qat,ok,method) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: nuc,method + + real(wp) :: grad(3,nuc),e,qat(nuc) + real(wp) :: gnorm,gn + + logical :: ok + + ok=.false. + + if(abs(E).lt.1.d-8) then + return + endif + + gn=gnorm(nuc,grad) + if(gn.lt.1.d-8.or.gn.gt.20.0) then + E=0 + return + endif + if (method .eq. 0 .OR. method .eq. 1 .OR. method .eq. 3) then + if(abs(maxval(qat)).lt.1.d-5) then + E=0 + return + endif + endif + ok=.true. + +end diff --git a/src/elem.f90 b/src/elem.f90 new file mode 100644 index 0000000..89cf1a4 --- /dev/null +++ b/src/elem.f90 @@ -0,0 +1,79 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + + +subroutine elem(key1, nat) +! implicit double precision (a-h,o-z) + implicit none + + integer :: nat + integer :: i, k, l, j, n + + character(len=*) :: key1 + character(len=2) :: e + + character(len=2),parameter :: elemnt(118) = (/ & + & 'h ','he', & + & 'li','be','b ','c ','n ','o ','f ','ne', & + & 'na','mg','al','si','p ','s ','cl','ar', & + & 'k ','ca', & + & 'sc','ti','v ','cr','mn','fe','co','ni','cu','zn', & + & 'ga','ge','as','se','br','kr', & + & 'rb','sr', & + & 'y ','zr','nb','mo','tc','ru','rh','pd','ag','cd', & + & 'in','sn','sb','te','i ','xe', & + & 'cs','ba','la', & + & 'ce','pr','nd','pm','sm','eu','gd','tb','dy','ho','er','tm','yb', & + & 'lu','hf','ta','w ','re','os','ir','pt','au','hg', & + & 'tl','pb','bi','po','at','rn', & + & 'fr','ra','ac', & + & 'th','pa','u ','np','pu','am','cm','bk','cf','es','fm','md','no', & + & 'lr','rf','db','sg','bh','hs','mt','ds','rg','cn', & + & 'nh','fl','mc','lv','ts','og' /) + + nat=0 + e=' ' + do i = 1, len(key1) + if (key1(i:i) /= ' ') l = i + enddo + + k=1 + + do j = 1, l + if (k > 2)exit + n = ichar(key1(J:J)) + if (len_trim(e) >= 1 .and. n == ichar(' ')) exit!break if space after elem. symbol + if (len_trim(e) >= 1 .and. n == 9) exit !break if tab after elem. symbol + + if (n >= ichar('A') .and. n <= ichar('Z') ) then + e(k:k)=char(n+ichar('a')-ichar('A')) + k=k+1 + endif + + if(n >= ichar('a') .and. n <= ichar('z') ) then + e(k:k) = key1(j:j) + k = k + 1 + endif + enddo + + do i = 1, 118 + if ( e == elemnt(i) ) then + nat = i + return + endif + enddo +end subroutine elem diff --git a/src/fragments.f90 b/src/fragments.f90 new file mode 100644 index 0000000..baf8403 --- /dev/null +++ b/src/fragments.f90 @@ -0,0 +1,184 @@ +module qcxms_fragments + use covalent_radii, only: Rad + use xtb_mctc_convert + use xtb_mctc_accuracy, only: wp + use xtb_mctc_symbols, only: toSymbol + implicit none + + contains + + subroutine fragmass(nat,iat,list,mass,imass,nfrag,fragx,fragf,fragat) + + integer :: i,j,k,nn + integer :: nat,iat(nat),list(nat),nfrag + integer :: imass(nat) + integer :: fragat(200,*) + integer :: fragel(200,10) + + real(wp) :: mass(nat) + real(wp) :: fragx(*) + real(wp) :: fragm(10) ! max 10 frags + + + character(len=80) :: fragf(nat) + character(len=5 ) :: aa + character(len=80) :: aaa + character(len=2 ) :: a2 + + fragm =0 + fragel=0 + do i=1,nat + fragm(list(i)) = fragm(list(i)) + mass(i) + j = iat(i) + ! isotope check + if ( imass(i).gt.0 ) j = 100 + imass(i) + fragel(j,list(i)) = fragel(j,list(i)) + 1 + enddo + + nfrag=0 + do i=1,10 + if(fragm(i).gt.0)then + nfrag=nfrag+1 + aaa='' + k=0 + do j=1,200 + if(fragel(j,i).ne.0)then + a2=toSymbol(j) + if(fragel(j,i).gt.99 )then + if(a2(2:2).eq.' ')then + write(aa,'(a1,i3)')toSymbol(j),fragel(j,i) + nn=4 + else + write(aa,'(a2,i3)')toSymbol(j),fragel(j,i) + nn=5 + endif + endif + if(fragel(j,i).lt.100)then + if(a2(2:2).eq.' ')then + write(aa,'(a1,i2)')toSymbol(j),fragel(j,i) + nn=3 + else + write(aa,'(a2,i2)')toSymbol(j),fragel(j,i) + nn=4 + endif + endif + if(fragel(j,i).lt.10)then + if(a2(2:2).eq.' ')then + write(aa,'(a1,i1)')toSymbol(j),fragel(j,i) + nn=2 + else + write(aa,'(a2,i1)')toSymbol(j),fragel(j,i) + nn=3 + endif + endif + aaa(k+1:k+nn)=aa(1:nn) + k=k+nn + endif + enddo + fragf(nfrag) = aaa + fragx(nfrag) = fragm(i) * autoamu + fragat(1:200,nfrag)=fragel(1:200,i) + endif + enddo + + end subroutine fragmass + + ! + ! Subroutine for definition of two or more fragments + ! if at1 = 0 : global separation in (nonbonded parts), beginning with atom at2 + ! if at1 and at2 <> 0 : define fragments only if a at1-at2 bond (and no other) exists + ! if at1 and at2 = 0 : delete all fragment assignments + ! no bond if rcut times the cov.dist. + + subroutine fragment_structure(nat,oz,xyz,rcut,at1,at2,frag) + + integer :: at1,at2, nat + integer :: i,j + integer :: attotal,currentfrag + integer :: oz(nat),frag(nat) + + real(wp),intent(in) :: xyz(3,nat) + real(wp) :: rcov, r + real(wp) :: rcut + + logical :: finish + logical :: connect(nat,nat) + + + connect(1:nat,1:nat)=.false. + + do i = 1,nat-1 + do j = i+1, nat + r = sqrt((xyz(1,i)-xyz(1,j))**2 + (xyz(2,i)-xyz(2,j))**2 & + & + (xyz(3,i)-xyz(3,j))**2) + rcov = rcut * 0.5_wp * (Rad(oz(i)) + Rad(oz(j))) + if(r.lt.rcov)then + connect(i,j)=.true. + connect(j,i)=.true. + endif + enddo + enddo + if ((at1.eq.0).and.(at2.eq.0)) then + do i = 1,nat + frag(i) = 1 + end do + return + else + + do i = 1,nat + frag(i) = 0 + end do + + frag(at1) = 1 + attotal=1 + + if (at2.ne.0) then + connect(at1,at2) = .false. + connect(at2,at1) = .false. + endif + + finish=.false. + currentfrag=0 + + do while (attotal.ne.nat) + + currentfrag=currentfrag + 1 + + ! cycle through atoms and find connected ones + + do while (.not.(finish)) + finish=.true. + do i = 1,nat + if (frag(i).eq.currentfrag) then + do j = 1,nat + if (connect(i,j)) then + if (frag(j).eq.0) then + frag(j) = currentfrag + attotal = attotal + 1 + finish = .false. + elseif (frag(j).eq.currentfrag) then + cycle + endif + endif + enddo + endif + enddo + enddo + + ! find the first atom in the next fragment + + do i = 1,nat + if (frag(i).eq.0) then + frag(i) = currentfrag + 1 + attotal = attotal + 1 + exit + endif + enddo + finish=.false. + enddo + + endif + return + end subroutine fragment_structure + +end module qcxms_fragments diff --git a/src/gcp.f90 b/src/gcp.f90 new file mode 100644 index 0000000..fa9372f --- /dev/null +++ b/src/gcp.f90 @@ -0,0 +1,2178 @@ +subroutine calcgcp(n,iz,xyz,echo,method,ebsse,g) +!use io_reader +implicit none +integer n,max_elem,max_para +integer nn,nb,i,zz,j +!parameter (maxat =500) +! max elements possible +parameter (max_elem=94) +! actually parameterized +parameter (max_para=36) +real*8 autoang +parameter (autoang =0.52917726d0) +! coordinates in au +real*8 xyz(3,n) +! gradient +real*8 g (3,n) +! cardinal numbers of elements +integer iz(n) +integer iz2(n) +! frozen coordinate +!integer ifrez(maxat) +! #electrons of elements +integer nel(max_elem) +! # basis functions +integer nbas(max_elem) +real*8 emiss(max_elem) +! parameters +real*8 p(4) +real*8 xva(n),xvb(n) +real*8 xx(10),ebsse,r +real*8 t0,t1 +logical ex,echo,grad,DoHess,helpme,parfile,localF,warn,lib,parm,test,verb +character*20 method,ctmp +character*2 esym +character*80 arg(10) +character*80 atmp,ftmp,dtmp +character*80 basname + +!** subroutine ?? ** + lib=.true. +!******************* + +!************ +!* Defaults * +!************ +warn=.false. +parfile=.false. +parm=.false. +DoHess=.false. +helpme=.false. +grad=.true. +localF=.false. +verb=.false. +test=.false. +basname='' + + +if(echo)then +write(*,*)'---------------------------------------------------' +write(*,*)' g C P' +write(*,*)'---------------------------------------------------' +endif + +if(n.lt.1) stop 'no atoms' +!if(n.gt.maxat) stop 'too many atoms' + +if (helpme) call help(.true.) + +!************************ +!* modify input string * +!* 1. use lower case * +!* 2. delete hyphends * +!************************ +call lower_case(method) +do while (index(method,'-').ne.0) + i=scan(method,'-') + ctmp=trim(method(:(i-1)))//trim(method((i+1):)) + method=trim(ctmp) +enddo + +!**************************************************************************** +!* read parameter file * +!* format: * +!* basis sigma eta alpha beta * +!* To read in nbas and emiss, generate param file with * +!* with '-parfile', edit copy it to .gcppar: * +!* A '#' and the beginning will tell the program to read a different format * +!**************************************************************************** +if(method.eq.''.or.method.eq.'file')then + call system('hostname > .tmpx') + open(unit=43,file='.tmpx') + read(43,'(a)')ftmp + close(43,status='delete') + write(dtmp,'(''~/.gcppar.'',a)')trim(ftmp) + if(localF) dtmp='.gcppar' + inquire(file=dtmp,exist=ex) + if(ex)then + if(echo)write(*,*) 'reading ',trim(dtmp) + open(unit=42,file=dtmp) + read(42,'(a)',end=9)ftmp + call charXsplit(ftmp,basname,1) + call lower_case(basname) + call readl(ftmp,xx,nn) + p(1:4)=xx(1:4) + if(adjustl(trim(basname)).eq.'#') then + print*,' found extended param file ! ' + parm=.true. + read(42,'(x,F8.5)',end=9) p(1:4) + do i=1,36 + read(42,'(x,I3,x,F8.5)',end=9) nbas(i), emiss(i) + enddo + endif +9 close(42) + if(echo.and..not.parm) then + write(*,*) 'loading ',trim(basname),' params' + call setparam(emiss,nbas,p,basname) + endif + else + print*,'' + print*, 'found not param file in ',trim(dtmp) + stop '* ERROR *' + endif +method=trim(basname) +!******************* +!* built-in method * +!******************* +else + call setparam(emiss,nbas,p,method) +endif + + +!********************************************************** +!* check for missing parameters for current elements * +!* elements >36 will be treated as their lower homologues * +!* eg: Ag -> Cu, In -> Ga * +!* prepare virtual bf array xva,xvb * +!********************************************************** +! backup original +iz2=iz +! re-arrange elements +do i=1,n +zz=iz(i) +select case (zz) + case(37:54) + iz(i)=iz(i)-18 + print*, '** NOTE ** -> element ',esym(zz),' will be treated as ', esym(iz(i)) + warn=.true. + case(55:57) + iz(i)=iz(i)-18*2 + print*, '** NOTE ** -> element ',esym(zz),' will be treated as ', esym(iz(i)) + warn=.true. + case(58:71,90:94) + iz(i)=21 + print*, '** NOTE ** -> element ',esym(zz),' will be treated as ', esym(iz(i)) + warn=.true. + case(72:89) + iz(i)=iz(i)-2*18-14 + print*, '** NOTE ** -> element ',esym(zz),' will be treated as ', esym(iz(i)) + warn=.true. +end select +enddo + +! set electrons +do i=1,maxval(iz) + nel(i)=i +enddo + + +!* handle ECP basis set +if(index(method,'vmb').ne.0) then +print*, 'VMB basis has ECPs. Adjusting electrons' +do i=5,10 +nel(i)=nel(i)-2 +enddo +do i=11,18 +nel(i)=nel(i)-10 +enddo +endif + +! count bf +nb=0 +do nn=1,n + nb=nb+nbas(iz(nn)) +enddo +if(nb.lt.1) stop 'Nbf setup gone wrong' + +! set virtuals and look for missing parameters +xva=0 +do i=1,n + xva(i)=(nbas(iz(i))-0.5d0*nel(iz(i))) + if(emiss(iz(i)).gt.01e-6.and.xva(i).lt.0.0d0) then + print*, 'element/emiss/nvirt/nel/nbas' + print*,esym(iz(i)),emiss(iz(i)),xva(i),nel(iz(i)),nbas(iz(i)) + stop 'negative number of virtual orbitals. Something is wrong in the parameters !' + endif + if( emiss(iz(i)).lt.0.1e-6) then + print*, '** WARNING ** -> element ',esym(iz(i)),' has no parameters (no contribution)!' + xva(i)=0 + cycle + warn=.true. + endif + if(xva(i).lt.0.5d0) then + print*, '** WARNING ** -> element ',esym(iz(i)),' has no virtual orbitals (no contribution)!' + warn=.true. + endif +enddo +xvb=xva + + +!********************************* +!* Parameter handling/setup done * +!********************************* + if(echo)then + write(*,*)'' + write(*,'(2x,''level '',3x,a12)') adjustr(trim(method)) + write(*,'(2x,''Nbf '',3x,I12)') nb + write(*,'(2x,''Atoms '',3x,I12)') n + write(*,*)'' + write(*,'(2x,a)') 'Parameters: ' + write(*,'(2x,a,2x,f10.4)') 'sigma ',p(1) + write(*,'(2x,a,2x,f10.4)') 'eta ',p(2) + write(*,'(2x,a,2x,f10.4)') 'alpha ',p(3) + write(*,'(2x,a,2x,f10.4)') 'beta ',p(4) + write(*,*)'' + endif + + + +! ************************** +! * print parameter table * +! ************************** +if(echo) then + write(*,*) ' ' + write(*,*) 'element parameters ',trim(method) + write(*,'(2x,3(a4,2x,a6,3x,a4,4x))') 'elem','emiss','nbas','elem','emiss','nbas','elem','emiss','nbas' + do i=1,36,3 + write(*,'(2x,3(A4,2x,F8.5,2x,I3,4x))') esym(i), emiss(i),nbas(i), & + esym(i+1), emiss(i+1),nbas(i+1),& + esym(i+2), emiss(i+2),nbas(i+2) + enddo + write(*,*) ' ' +endif + + +! ************************** +! * write parameter file * +! ************************** +if(parfile) then + print*, 'printing extended parameter file ...' + print*, 'modfiy & copy gcp.param to $HOME/.gcppar.$HOSTNAME' + open(unit=22,file='gcp.param') + write(22,*) ' # ',trim(method),' (comment line)' + write(22,'(x,F8.5)') p(1:4) + do i=1,36 + write(22,'(x,I3,x,F8.5)') nbas(i), emiss(i) + enddo + close(22) +endif + + +if(test) then +do i=1,n + do j=1,n + if(i.eq.j) cycle +r=sqrt((xyz(1,i)-xyz(1,j))**2+(xyz(2,i)-xyz(2,j))**2+(xyz(3,i)-xyz(3,j))**2)*0.52917726d0 + if(r.lt.0.7) then + write(*,'('' Distance between '',I5,''('',a2,'')'',a,I5, & + ''('',a2,'') only about '',F8.2,'' angstrom !'')') i,esym(iz(i)),' <-> ',j,esym(iz(j)),r +endif +enddo +enddo + +call done('test run finished',6) +endif + + +!************************** +!* calc energy & gradient * +!************************** + g(1:3,1:n)=0.0d0 + call e(n,max_elem,emiss,xyz,iz,p,ebsse,g,grad,echo,xva,xvb) + +! restore original cardinal numbers +iz=iz2 +! set cart. frozen coords to zero +!if(maxval(ifrez,n).eq.1.and.grad) then +!if(echo) print*,' setting gradient of frozen cartesians to zero' +! do i=1,n +! if(ifrez(i).eq.1) g(1:3,i)=0.0d0 +! enddo +!endif + +! if(grad.and..not.verb) call wregrad(maxat,n,xyz,iz,ebsse,g,echo) + + if(verb) then + write(*,'(''gradient: Ggcp'')') + do i=1,n + write(*,'(3E22.13)')g(1,i),g(2,i),g(3,i) + enddo + endif + + if(echo)then +! write(*,*) ' ' +! write(*,*) '** gCP correction ** ' +! write(*,'(2x,a7,F18.10,'' / (a.u.) || '',x,F11.4,'' / (kcal/mol)'')') 'Egcp: ', gcp,gcp*2625.497656d0 +! write(*,*) ' ' + if(grad)then + write(*,*)'|G|=',sum(abs(g(1:3,1:n))) + endif + write(*,*)'---------------------------------------------------' + endif +! open(unit=1,file='.CPC') +! write(1,*) ebsse +! close(1) + +! calc hessian +! call hessian(n,max_elem,emiss,xyz,iz,p,ebsse,xva,xvb,DoHess) + +! call cpu_time(t1) +! if(echo) call prtim(6,t1-t0,'t','gCP ') + if(warn) write(*,*) 'Carefully read the notifications/warnings given at loadup' +! if(echo) call done('gCP',6) +end + + +!*************************************************** +!* This subroutine calculates the gcp correction * +!*************************************************** +subroutine e(n,max_elem,emiss,xyz,iz,p,ebsse,g,grad,echo,xva,xvb) +implicit none +integer iz(n),n,max_elem,np +integer iat,jat +real*8 xyz(3,n) +real*8 g (3,n) +real*8 ebsse,tg,t0,t1 +real*8 emiss(max_elem),dum22 +real*8 p(4),thrR,thrE +real*8 xva(*),xvb(*) +real*8 va,vb +real*8 r,dx,dy,dz +real*8 damp,tmp,ea,ecp,dum,tmpa,tmpb,dum2 +real*8 sab,p1,p2,p3,p4 +real*8 gs(3),gab +real*8 za(36),zb(36) +logical echo,grad + +! Two threshold. thrR: distance cutoff thrE: numerical noise cutoff +thrR=60 ! 60 bohr +thrE=epsilon(1.d0) ! cut below machine precision rounding + +if(echo) then +write(*,*) ' ' +write(*,'('' cutoffs: '',F5.1)') +write(*,'('' distance [bohr]'',F5.1)') thrR +write(*,'('' noise [a.u.]'',Es8.1)') thrE +write(*,*) ' ' +endif + +g=0 +ecp=0.0d0 +dum=0 +tg=0d0 + +p1=abs(p(1)) +p2=abs(p(2)) +p3=abs(p(3)) +p4=abs(p(4)) + +call setzet(p2,za,zb) +gs=0 +if(echo) write(*,'(2x,a5,2x,a5,2x,a5,2x,a7,2x,a14,4x,a15)') & + '#','ON','sites','Nvirt','Emiss','BSSE [kcal/mol]' + +! Loop over all i atoms + do iat=1,n + va=xva(iat) + ea=0.0d0 + + np=0 +! the BSSE due to atom jat, Loop over all j atoms + do jat=1,n + if(iat.eq.jat) cycle + dx=(xyz(1,iat)-xyz(1,jat)) + dy=(xyz(2,iat)-xyz(2,jat)) + dz=(xyz(3,iat)-xyz(3,jat)) + r=sqrt(dx*dx+dy*dy+dz*dz) + +! # of bf that are available from jat + vb=xvb(jat) +! check virtuals + if(vb.lt.0.5) cycle +! distance cutoff + if(r.gt.thrR) cycle +! calulate slater overlap sab + call ssovl(r,iat,jat,iz,za(iz(iat)),zb(iz(jat)),sab) +! noise cutoff(sab) + if(abs(sab).lt.thrE) cycle +! evaluate gcp central expression + tmpa=exp(-p3*r**p4) + tmpb=sqrt(vb*Sab) + damp=tmpa/tmpb +! noise cutoff(damp) + if(abs(damp).lt.thrE) cycle + ea=ea+emiss(iz(iat))*damp + +! sites counter (i.e. # atoms contributing to the 'atomic bsse') + np=np+1 + +! gradient for i,j pair + if(grad)then + call cpu_time(t0) + call gsovl(r,iat,jat,iz,za(iz(iat)),zb(iz(jat)),gab) + + gs(1)=gab*dx + gs(2)=gab*dy + gs(3)=gab*dz + + + dum=exp(-p3*r**p4)*(-1d0/2d0) + dum2=2d0*p3*p4*r**p4*sab/r + dum22=r*sab**(3d0/2d0) + tmpb=dum22*sqrt(vb) + + tmpa=dum2*dx+gs(1) + tmp=dum*tmpa/tmpb + g(1,iat)=g(1,iat)+tmp*emiss(iz(iat)) + + tmpa=dum2*dy+gs(2) + tmp=dum*tmpa/tmpb + g(2,iat)=g(2,iat)+tmp*emiss(iz(iat)) + + tmpa=dum2*dz+gs(3) + tmp=dum*tmpa/tmpb + g(3,iat)=g(3,iat)+tmp*emiss(iz(iat)) + + if(va.lt.0.5) cycle + + tmpb=dum22*sqrt(va) + + tmpa=dum2*(-dx)-gs(1) + tmp=dum*tmpa/tmpb + + g(1,iat)=g(1,iat)-tmp*emiss(iz(jat)) + + tmpa=dum2*(-dy)-gs(2) + tmp=dum*tmpa/tmpb + g(2,iat)=g(2,iat)-tmp*emiss(iz(jat)) + + tmpa=dum2*(-dz)-gs(3) + tmp=dum*tmpa/tmpb + g(3,iat)=g(3,iat)-tmp*emiss(iz(jat)) + + call cpu_time(t1) + tg=tg+t1-t0 + endif + + +! end of j-loop + enddo + + if(echo) & + write(*,'(2x,3(I5,2x),2x,F5.1,2x,F14.4,2x,F14.4,2x,a)') & + iat,iz(iat),np,va,emiss(iz(iat)), ea*627.5099*p(1) + + ecp=ecp+ea +! end of i-loop + enddo +! if(grad.and.echo) call prtim(6,tg,'t','gradient') + + ebsse=ecp*p(1) + g=g*p(1) + end + +!***************** +!* print timings * +!***************** +subroutine prtim(io,tt,is,string) +integer io +real*8 tt,t,sec +integer day,hour,min +character*(*) string +character*1 is + +t=tt +day=idint(t/86400) +t=t-day*86400 +hour=idint(t/3600) +t=t-hour*3600 +min=idint(t/60) +t=t-60*min +sec=t + +if(day.ne.0)then + if(is=='w')write(io,2)trim(string),day,hour,min,sec + if(is=='t')write(io,22)trim(string),day,hour,min,sec + return +endif +if(hour.ne.0)then + if(is=='w')write(io,3)trim(string),hour,min,sec + if(is=='t')write(io,33)trim(string),hour,min,sec + return +endif +if(min .ne.0)then + if(is=='w')write(io,4)trim(string),min,sec + if(is=='t')write(io,44)trim(string),min,sec + return +endif + if(is=='w')write(io,5)trim(string),sec + if(is=='t')write(io,55)trim(string),sec +return + + 1 format('======================================') + 2 format('wall-time for ',a,2x,i3,' d',i3,' h',i3,' m',f5.1,' s') + 3 format('wall-time for ',a,2x,i3,' h',i3,' m',f5.1,' s') + 4 format('wall-time for ',a,2x,i3,' m',f5.1,' s') + 5 format('wall-time for ',a,2x,f5.1,' s') + + 22 format('cpu-time for ',a,2x,i3,' d',i3,' h',i3,' m',f5.1,' s') + 33 format('cpu-time for ',a,2x,i3,' h',i3,' m',f5.1,' s') + 44 format('cpu-time for ',a,2x,i3,' m',f5.1,' s') + 55 format('cpu-time for ',a,2x,f5.1,' s') + +return +end + +!********************************* +!* Load all necessary parameters * +!********************************* +subroutine setparam(emiss,nbas,p,method) +implicit none +integer, parameter :: mpar=86 ! maximal +integer, parameter :: apar=36 ! actual +integer nbas(mpar) +character*(*) method +real(8) emiss(mpar),p(*) +real(8) HFsv(apar),HFminis(apar),HF631gd(apar),HFsvp(apar),HFtz(apar),HFvmb(apar),HFminisd(apar) +integer BASsv(apar),BASminis(apar),BAS631gd(apar),BAStz(apar),BASsvp(apar),BASvmb(apar),BASminisd(apar) + +! *************** +! * Emiss data * +! *************** +data HFsv/ & !H-Kr (no 3d) +0.009037,0.008843,& ! He,He +0.204189,0.107747,0.049530,0.055482,0.072823,0.100847,0.134029,0.174222,& ! Li-Ne +0.315616,0.261123,0.168568,0.152287,0.146909,0.168248,0.187882,0.211160,& !Na -Ar +0.374252,0.460972,& ! K-Ca +0.444886,0.404993,0.378406,0.373439,0.361245,0.360014,0.362928,0.243801,0.405299,0.396510,& ! 3d-TM +0.362671,0.360457,0.363355,0.384170,0.399698,0.417307/ !Ga-Kr + +data HFminis/ & +0.042400,0.028324,& +0.252661,0.197201,0.224237,0.279950,0.357906,0.479012,0.638518,0.832349, & +1.232920,1.343390,1.448280,1.613360,1.768140,1.992010,2.233110,2.493230, & +3.029640,3.389980,& ! H-Ca +10*0,6*0/ + +data HF631GD/ &! H-Ca + Br (no 3d) +0.010083,0.008147,& +0.069260,0.030540,0.032736,0.021407,0.024248,0.036746,0.052733,0.075120,& +0.104255,0.070691,0.100260,0.072534,0.054099,0.056408,0.056025,0.057578,& +0.079198,0.161462,& +10*0.0, & +0.000000,0.000000,0.000000,0.000000,0.381049,0.000000/ + +data HFsvp / & ! H-Kr +0.008107,0.008045,& +0.113583,0.028371,0.049369,0.055376,0.072785,0.100310,0.133273,0.173600,& +0.181140,0.125558,0.167188,0.149843,0.145396,0.164308,0.182990,0.205668,& +0.200956,0.299661, & +0.325995,0.305488,0.291723,0.293801,0.29179,0.296729,0.304603,0.242041,0.354186,0.350715,& +0.350021,0.345779,0.349532,0.367305,0.382008,0.399709/ + +data HFtz /& ! H-Kr +0.007577,0.003312,& +0.086763,0.009962,0.013964,0.005997,0.004731,0.005687,0.006367,0.007511,& +0.077721,0.050003,0.068317,0.041830,0.025796,0.025512,0.023345,0.022734,& +0.097241,0.099167,& +0.219194,0.189098,0.164378,0.147238,0.137298,0.12751,0.118589,0.0318653,0.120985,0.0568313, & +0.090996,0.071820,0.063562,0.064241,0.061848,0.061021/ + +data HFvmb/& +0.042400,0.028324,& +0.252661,0.197201,0.156009,0.164586,0.169273,0.214704,0.729138,0.336072,& +0.262329,0.231722,0.251169,0.287795,0.213590,0.250524,0.728579,0.260658, & +2*0,& +16*0/ + +data HFminisd/& !Al-Ar MINIS + Ahlrichs "P" funktions +0.0,0.0,& +8*0.0,& +2*0.0,1.446950,1.610980,1.766610,1.988230,2.228450,2.487960,& +2*0.0,& +16*0.0/ + +! ********************* +! * nr. of basis fkt * +! ********************* +data BASsv/2*2,2*3,6*9,2*7,6*13,2*11,10*21,6*27/ +data BASminis/2*1,2*2,6*5,2*6,6*9,2*10,16*0/ +data BAS631gd/2,5,8*14,8*18,2*22,10*0,4*0,32,0/ +data BASsvp/2*5,9,9,6*14,15,18,6*18,24,24,10*31,6*32/ +data BAStz/2*6,14,19,6*31,2*32,6*37,33,36,9*45,48,6*48/ +data BASvmb/2*1,2*2,6*4,2*1,6*4,2*0,16*0/ ! minimal basis set with ECPs +data BASminisd/2*0,2*0,6*0,2*0,6*14,2*0,16*0/ + +! ************************************** +! * load data into emiss() and nbas() * +! ************************************** + +emiss=0d0 +nbas =0d0 + +select case (method) +!***************** +!* Hartree-Fock * +!***************** + case ('hf/sv') ! RMS=0.3218975 + emiss(1:apar)=HFsv(1:apar) + nbas(1:apar)=BASsv(1:apar) + p(1)=0.1724d0 + p(2)=1.2804d0 + p(3)=0.8568d0 + p(4)=1.2342d0 + case ('hf/svp') ! RMS=0.4065 + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + p(1)=0.2054d0 + p(2)=1.3157d0 + p(3)=0.8136d0 + p(4)=1.2572d0 + case ('hf/631gd') ! RMS= 0.40476 + emiss(1:apar)=HF631gd(1:apar) + nbas(1:apar)=BAS631gd(1:apar) + p(1)=0.2048d0 + p(2)=1.5652d0 + p(3)=0.9447d0 + p(4)=1.2100d0 + case ('hf/minis2') ! RMS= 0.311279 ! MIDI for O,N + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + emiss(7)=0.323457 + emiss(8)=0.449484 + nbas(7)=9 + nbas(8)=9 + p(1)=0.0638d0 + p(2)=1.6284d0 + p(3)=1.1567d0 + p(4)=1.2156d0 + case ('hf/minis1') ! RMS= 0.287 ! MIDI for O + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + emiss(8)=0.449484 + nbas(8)=9 + p(1)=0.0794d0 + p(2)=1.3631d0 + p(3)=1.1173d0 + p(4)=1.2051d0 + case ('hf/minis') ! RMS= 0.3040 + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + p(1)=0.1290d0 + p(2)=1.1526d0 + p(3)=1.1549d0 + p(4)=1.1763d0 + case ('hf/minix') +!H-Mg: MINIS + emiss(1:12)=HFminis(1:12) + nbas(1:12)=BASminis(1:12) +!Al-Ar: MINIS+d (stan. TM exp.) + emiss(13:18)=HFminisd(13:18) + nbas(13:18)=BASminisd(13:18) +!K-Zn: SV + emiss(19:30)=HFsv(19:30) + nbas(19:30)=BASsv(19:30) +!Ga-Kr: SVP + emiss(31:36)=HFsvp(31:36) + nbas(31:36)=BASsvp(31:36) +! Li,Be,Na,Mg MINIS + p-fkt + emiss(3)=0.177871 + emiss(4)=0.171596 + nbas(3:4)=5 + emiss(11)=1.114110 + emiss(12)=1.271150 + nbas(11:12)=9 +! fit param of HF/MINIS + p(1)=0.1290d0 + p(2)=1.1526d0 + p(3)=1.1549d0 + p(4)=1.1763d0 + case ('hf/vmb') ! RMS= 0.305 +! ECPs + emiss(1:apar)=HFvmb(1:apar) + nbas(1:apar)=BASvmb(1:apar) + p(1)=0.1829d0 + p(2)=1.3366d0 + p(3)=0.9911d0 + p(4)=1.2893d0 + case ('hf/vmbd') ! RMS= 0.3017 +! plus 1d(0.7) +! ECPs + emiss(1:apar)=HFvmb(1:apar) + nbas(1:apar)=BASvmb(1:apar) + emiss(8)=0.216427 + emiss(9)=0.729749 + nbas(8)=9 + nbas(9)=9 + p(1)=0.2083d0 + p(2)=1.6204d0 + p(3)=0.9898d0 + p(4)=1.3493d0 + case ('hf/tz') ! RMS= 0.1150 + emiss(1:apar)=HFtz(1:apar) + nbas(1:apar)=BAStz(1:apar) + p(1)=0.3127d0 + p(2)=1.9914d0 + p(3)=1.0216d0 + p(4)=1.2833d0 +!************************ +!* KS-DFT hybrid(B3LYP) * +!************************ + case ('dft/sv','b3lyp/sv') ! RMS= 0.557 + emiss(1:apar)=HFsv(1:apar) + nbas(1:apar)=BASsv(1:apar) + p(1)=0.4048d0 + p(2)=1.1626d0 + p(3)=0.8652d0 + p(4)=1.2375d0 + case ('dft/sv(p)','b3lyp/sv(p)') ! RMS= 0.57 ! def2-SV(P) + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + emiss(1)=HFsv(1) + nbas(1)=BASsv(1) + p(1)=0.2424d0 + p(2)=1.2371d0 + p(3)=0.6076d0 + p(4)=1.4078d0 + case ('dft/svx','b3lyp/svx') ! RMS= 0.56 ! def2-SV(P/h,c) = SV at h,c + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + emiss(1)=HFsv(1) + nbas(1)=BASsv(1) + emiss(6)=HFsv(6) + nbas(6)=BASsv(6) + p(1)=0.1861d0 + p(2)=1.3200d0 + p(3)=0.6171d0 + p(4)=1.4019d0 + case ('dft/svp','b3lyp/svp') ! RMS=0.6498 + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + p(1)=0.2990d0 + p(2)=1.2605d0 + p(3)=0.6438d0 + p(4)=1.3694d0 + case ('dft/631gd','b3lyp/631gd') ! RMS= 0.47856 + emiss(1:apar)=HF631gd(1:apar) + nbas(1:apar)=BAS631gd(1:apar) + p(1)=0.3405d0 + p(2)=1.6127d0 + p(3)=0.8589d0 + p(4)=1.2830d0 + case ('dft/minis','b3lyp/minis') ! RMS= 0.3400 + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + p(1)=0.2059d0 + p(2)=0.9722d0 + p(3)=1.1961d0 + p(4)=1.1456d0 + case ('dft/tz','b3lyp/tz') ! RMS=0.19648 + emiss(1:apar)=HFtz(1:apar) + nbas(1:apar)=BAStz(1:apar) + p(1)=0.2905d0 + p(2)=2.2495d0 + p(3)=0.8120d0 + p(4)=1.4412d0 +!***************** +!* special cases * +!***************** + case ('blyp/minis','gga/minis') ! RMS= 0.3462 + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + p(1)=0.1566d0 + p(2)=1.0271d0 + p(3)=1.0732d0 + p(4)=1.1968d0 + case ('tpss/minis') ! RMS= + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + p(1)=0.22982d0 + p(2)=1.35401d0 + p(3)=1.47633d0 + p(4)=1.11300d0 + case ('tpss/svp') ! RMS= 0.618 + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + p(1)=0.6647d0 + p(2)=1.3306d0 + p(3)=1.0792d0 + p(4)=1.1651d0 + case ('gga/svp','blyp/svp') ! RMS= + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + p(1)=0.6823d0 + p(2)=1.2491d0 + p(3)=0.8225d0 + p(4)=1.2811d0 + case ('blyp/sv','gga/sv') ! RMS = 0.6652 + emiss(1:apar)=HFsv(1:apar) + nbas(1:apar)=BASsv(1:apar) + p(1)=0.2727d0 + p(2)=1.4022d0 + p(3)=0.8055d0 + p(4)=1.3000d0 + case ('blyp/tz','gga/tz') !RMS = 0.21408 + emiss(1:apar)=HFtz(1:apar) + nbas(1:apar)=BAStz(1:apar) + p(1)=0.1182d0 + p(2)=1.0631d0 + p(3)=1.0510d0 + p(4)=1.1287d0 + case ('pw6b95/minis') ! RMS = 0.3279929 + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) + p(1)=0.21054d0 + p(2)=1.25458d0 + p(3)=1.35003d0 + p(4)=1.14061d0 + case ('pw6b95/svp') ! RMS = 0.58312 + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + p(1)=0.3098d0 + p(2)=1.2373d0 + p(3)=0.6896d0 + p(4)=1.3347d0 +!*********************** +!* load just emiss/nbf * +!********************** +case('sv') + emiss(1:apar)=HFsv(1:apar) + nbas(1:apar)=BASsv(1:apar) +case('sv(p)') + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + emiss(1)=0.009037d0 + nbas(1)=2 +case ('svx') ! RMS= ! def2-SV(P/h,c) = SV at h,c + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) + emiss(1)=HFsv(1) + nbas(1)=BASsv(1) + emiss(6)=HFsv(6) + nbas(6)=BASsv(6) +case('svp') + emiss(1:apar)=HFsvp(1:apar) + nbas(1:apar)=BASsvp(1:apar) +case('minis') + emiss(1:apar)=HFminis(1:apar) + nbas(1:apar)=BASminis(1:apar) +case('631gd') + emiss(1:apar)=HF631gd(1:apar) + nbas(1:apar)=BAS631gd(1:apar) +case('tz') + emiss(1:apar)=HFtz(1:apar) + nbas(1:apar)=BAStz(1:apar) +case('vmb') + emiss(1:apar)=HFvmb(1:apar) + nbas(1:apar)=BASvmb(1:apar) +case('vmbd') + emiss(1:apar)=HFvmb(1:apar) + nbas(1:apar)=BASvmb(1:apar) + emiss(8)=0.216427 + emiss(9)=0.729749 + nbas(8)=9 + nbas(9)=9 +case ('minix') +!H-Mg: MINIS + emiss(1:12)=HFminis(1:12) + nbas(1:12)=BASminis(1:12) +!Al-Ar: MINIS+d (stan. TM exp.) + emiss(13:18)=HFminisd(13:18) + nbas(13:18)=BASminisd(13:18) +!K-Zn: SV + emiss(19:30)=HFsv(19:30) + nbas(19:30)=BASsv(19:30) +!Ga-Kr: SVP + emiss(31:36)=HFsvp(31:36) + nbas(31:36)=BASsvp(31:36) +! Li,Be,Na,Mg MINIS + p-fkt + emiss(3)=0.177871 + emiss(4)=0.171596 + nbas(3:4)=5 + emiss(11)=1.114110 + emiss(12)=1.271150 + nbas(11:12)=9 +case default + print*, '** ',trim(method),' **' + stop 'not implemented' +end select + +end + + + +!****************************************************************************** +!* calculates the s-type overlap integral over 1s, 2s and 3s slater functions +!* added support for 3s functions +!* ovl = overlap integral +!* za = slater exponent atom A +!* zb = slater exponent atom B +!* R = distance between atom A and B +!* Inspired by mopac7.0 +!****************************************************************************** +subroutine ssovl(r,iat,jat,iz,xza,xzb,ovl) +implicit none +integer ii,shell(72) +logical debug +real(8) za,zb,R,ovl,ax,bx,norm,R05 +real(8) A0,A1,A2,A4,A3,A5,A6 +real(8) B0,B1,B2,B3,B4,B5,B6,bint +integer na,nb +real(8) Bxx0,Bxx1,Bxx2,xx,Bxx4,Bxx6 +real(8) Bxx3,Bxx5 +data shell/ & +! h, he + 1,1 & +! li-ne + ,2,2,2,2,2,2,2,2, & +! na-ar + 3,3,3,3,3,3,3,3, & +! 4s,5s will be treated as 3s +! k-rn , no f-elements + 54*3/ +! ... +real(kind=8) xza,xzb +integer iat,jat,iz(*) + + za=xza + zb=xzb + na=iz(iat) + nb=iz(jat) +debug=.false. +!debug=.true. + +! ii selects kind of ovl by multiplying the shell +! kind <1s|1s> <2s|1s> <2s|2s> <1s|3s> <2s|3s> <3s|3s> +! case: 1 2 4 3 6 9 +! +ii=shell(na)*shell(nb) +if(debug) write(*,*) 'shell', ii + +R05=R*0.5 +ax=(za+zb)*R05 +bx=(zb-za)*R05 + +! same elements +if(za.eq.zb.OR.abs(za-zb).lt.0.1) then + select case (ii) + case (1) + ovl=0.25d0*sqrt((za*zb*R*R)**3)*(A2(ax)*Bint(bx,0)-Bint(bx,2)*A0(ax)) + case (2) + ovl = SQRT(1.D00/3.D00) + if(shell(na).lt.shell(nb)) then + ! <1s|2s> + norm=SQRT((ZA**3)*(ZB**5))*(R**4)*0.125D00 + ovl=ovl*norm*(A3(ax)*Bint(bx,0)-Bint(bx,3)*A0(ax)+A2(ax)*Bint(bx,1)-Bint(bx,2)*A1(ax)) + else + ! switch za/zb to get <2s|1s> + xx=za + za=zb + zb=xx + ax=(za+zb)*R05 + bx=(zb-za)*R05 + norm=SQRT((ZA**3)*(ZB**5))*(R**4)*0.125D00 + ovl=ovl*norm*(A3(ax)*Bint(bx,0)-Bint(bx,3)*A0(ax)+A2(ax)*Bint(bx,1)-Bint(bx,2)*A1(ax)) + endif + case (4) + norm=SQRT((ZA*ZB)**5)*(R**5)*0.0625d0 + ovl=norm* (A4(ax)*Bint(bx,0)+Bint(bx,4)*A0(ax)-2.0d0*A2(ax)*Bint(bx,2))*(1d0/3d0) + case(3) + if(shell(na).lt.shell(nb)) then + norm=SQRT((ZA**3)*(ZB**7)/7.5d00)*(R**5)*0.0625d00 + ovl=norm*(A4(ax)*Bint(bx,0)-Bint(bx,4)*A0(ax)+2.d0*(A3(ax)*Bint(bx,1)-Bint(bx,3)*A1(ax)))/sqrt(3.d0) + else + xx=za + za=zb + zb=xx + ax=(za+zb)*R05 + bx=(zb-za)*R05 + norm=SQRT((ZA**3)*(ZB**7)/7.5d00)*(R**5)*0.0625d00 + ovl=norm*(A4(ax)*Bint(bx,0)-Bint(bx,4)*A0(ax)+2.d0*(A3(ax)*Bint(bx,1)-Bint(bx,3)*A1(ax)))/sqrt(3.d0) + endif + case(6) + if(shell(na).lt.shell(nb)) then + norm=SQRT((za**5)*(zb**7)/7.5D00)*(R**6)*0.03125D00 + ovl=norm*(A5(ax)*Bint(bx,0)+A4(ax)*Bint(bx,1)-2d0*(A3(ax)*Bint(bx,2)+A2(ax)*Bint(bx,3))+A1(ax)*Bint(bx,4)+A0(ax)*Bint(bx,5))/3.d0 + else + xx=za + za=zb + zb=xx + ax=(za+zb)*R05 + bx=(zb-za)*R05 + norm=SQRT((za**5)*(zb**7)/7.5D00)*(R**6)*0.03125D00 + ovl=norm*(A5(ax)*Bint(bx,0)+A4(ax)*Bint(bx,1)-2d0*(A3(ax)*Bint(bx,2)+A2(ax)*Bint(bx,3))+A1(ax)*Bint(bx,4)+A0(ax)*Bint(bx,5))/3.d0 + endif + case(9) + norm=sqrt((ZA*ZB*R*R)**7)/480.d0 + ovl=norm*(A6(ax)*Bint(bx,0)-3.d0*(A4(ax)*Bint(bx,2)-A2(ax)*Bint(bx,4))-A0(ax)*Bint(bx,6))/3.D00 + end select +else ! different elements + select case (ii) + case (1) + norm=0.25d0*sqrt((za*zb*R*R)**3) + ovl=(A2(ax)*B0(bx)-B2(bx)*A0(ax))*norm + case (2) + ovl = SQRT(1.D00/3.D00) + if(shell(na).lt.shell(nb)) then + ! <1s|2s> + norm=SQRT((ZA**3)*(ZB**5))*(R**4)*0.125D00 + ovl=ovl*norm*(A3(ax)*B0(bx)-B3(bx)*A0(ax)+A2(ax)*B1(bx)-B2(bx)*A1(ax)) + else + ! switch za/zb to get <2s|1s> + xx=za + za=zb + zb=xx + ax=(za+zb)*R05 + bx=(zb-za)*R05 + norm=SQRT((ZA**3)*(ZB**5))*(R**4)*0.125D00 + ovl=ovl*norm*(A3(ax)*B0(bx)-B3(bx)*A0(ax)+A2(ax)*B1(bx)-B2(bx)*A1(ax)) + endif + case (4) ! <2s|2s> + norm=SQRT((ZA*ZB)**5)*(R**5)*0.0625D00 + ovl=norm* (A4(ax)*B0(bx)+B4(bx)*A0(ax)-2.0D00*A2(ax)*B2(bx))*(1d0/3d0) + case(3) ! <1s|3s> + <3s|1s> + if(shell(na).lt.shell(nb)) then + norm=SQRT((ZA**3)*(ZB**7)/7.5d00)*(R**5)*0.0625d00 + ovl=norm*(A4(ax)*B0(bx)-B4(bx)*A0(ax)+2.d0*(A3(ax)*B1(bx)-B3(bx)*A1(ax)))/sqrt(3.d0) + else + xx=za + za=zb + zb=xx + ax=(za+zb)*R05 + bx=(zb-za)*R05 + norm=SQRT((ZA**3)*(ZB**7)/7.5d00)*(R**5)*0.0625d00 + ovl=norm*(A4(ax)*B0(bx)-B4(bx)*A0(ax)+2.d0*(A3(ax)*B1(bx)-B3(bx)*A1(ax)))/sqrt(3.d0) + endif + case(6) ! <2s|3s> + <3s|2s> + if(shell(na).lt.shell(nb)) then + norm=SQRT((za**5)*(zb**7)/7.5D00)*(R**6)*0.03125D00 + ovl=norm*(A5(ax)*B0(bx)+A4(ax)*B1(bx)-2d0*(A3(ax)*B2(bx)+A2(ax)*B3(bx))+A1(ax)*B4(bx)+A0(ax)*B5(bx))/3.d0 + else + xx=za + za=zb + zb=xx + ax=(za+zb)*R05 + bx=(zb-za)*R05 + norm=SQRT((za**5)*(zb**7)/7.5D00)*(R**6)*0.03125D00 + ovl=norm*(A5(ax)*B0(bx)+A4(ax)*B1(bx)-2d0*(A3(ax)*B2(bx)+A2(ax)*B3(bx))+A1(ax)*B4(bx)+A0(ax)*B5(bx))/3.d0 + endif + case(9) ! <3s|3> + norm=sqrt((ZA*ZB*R*R)**7)/1440.d0 +! ovl=norm*(A6(ax)*B0(bx)-3.d0*(A4(ax)*B2(bx)-A2(ax)*B4(bx))-A0(ax)*Bint(bx,6)) + ovl=norm*(A6(ax)*B0(bx)-3.d0*(A4(ax)*B2(bx)-A2(ax)*B4(bx))-A0(ax)*B6(bx)) + end select +endif +return +end subroutine ssovl + + +!**************************************** +!* A(x) auxiliary integrals * +!* Quantenchemie - Ein Lehrgang Vol 5 * +!* p. 570 eq. 11.4.14 * +!**************************************** + +real(8) pure function A0(x) +! Hilfsintegral A_0 +implicit none +real(8), intent(in) :: x +A0=exp(-x)/x +return +end function + +real(8) pure function A1(x) +! Hilfsintegral A_1 +implicit none +real(8), intent(in) :: x +A1=((1+x)*exp(-x))/(x**2) +return +end function + + +real(8) pure function A2(x) +! Hilfsintegral A_2 +implicit none +real(8), intent(in) :: x +A2=((2d0+2d0*x+x**2)*exp(-x))/x**3 +return +end function + + +real(8) pure function A3(x) +! Hilfsintegral A_3 +implicit none +real(8), intent(in) :: x +real(8) xx +real(8) x2,x3,x4 +x2=x*x +x3=x2*x +x4=x3*x +xx=(6d0+6d0*x+3d0*x2+x3) +A3=(xx*exp(-x))/x4 +return +end function + + +real(8) pure function A4(x) +! Hilfsintegral A_4 +implicit none +real(8), intent(in) :: x +real(8) xx +real(8) x2,x3,x4,x5 +x2=x*x +x3=x2*x +x4=x3*x +x5=x4*x +xx=(24d0+24d0*x+12d0*x2+4d0*x3+x4) +A4=(xx*exp(-x))/x5 +return +end function + +real(8) pure function A5(x) +! Hilfsintegral A_5 +implicit none +real(8), intent(in) :: x +real(8) xx +real(8) x2,x3,x4,x5,x6 +x2=x*x +x3=x2*x +x4=x3*x +x5=x4*x +x6=x5*x +xx=(120d0+120d0*x+60d0*x2+20d0*x3+5d0*x4+x5) +A5=(xx*exp(-x))/x6 +return +end function + +real(8) pure function A6(x) +! Hilfsintegral A_6 +implicit none +real(8), intent(in) :: x +real(8) xx +real(8) x2,x3,x4,x5,x6,x7 +x2=x*x +x3=x2*x +x4=x3*x +x5=x4*x +x6=x5*x +x7=x6*x +xx=(720d0+720d0*x+360d0*x2+120d0*x3+30d0*x4+6d0*x5+x6) +A6=(xx*exp(-x))/x7 +return +end function + + +!************************************** +!* B(x) auxiliary integrals * +!* Quantenchemie - Ein Lehrgang Vol 5 * +!* p. 570 eq. 11.4.14b * +!************************************** + + +real(8) pure function B0(x) +! Hilfsintegral B_0 +implicit none +real(8), intent(in) :: x +B0=(exp(x)-exp(-x))/x +return +end function + +real(8) pure function B1(x) +! Hilfsintegral B_1 +implicit none +real(8), intent(in) :: x +real(8) x2,x3 +x2=x*x +x3=x2*x +B1=((1d0-x)*exp(x)-(1d0+x)*exp(-x))/x2 +return +end function + +real(8) pure function B2(x) +! Hilfsintegral B_2 +implicit none +real(8), intent(in) :: x +real(8) x2,x3 +x2=x*x +x3=x2*x +B2=(((2d0-2*x+x2)*exp(x)) - ((2d0+2d0*x+x2)*exp(-x)))/x3 +return +end function + +real(8) pure function B3(x) +! Hilfsintegral B_3 +implicit none +real(8), intent(in) :: x +real(8) xx,yy +real(8) x2,x3,x4 +x2=x*x +x3=x2*x +x4=x3*x +xx=(6d0-6d0*x+3d0*x2-x3)*exp(x)/x4 +yy=(6d0+6d0*x+3d0*x2+x3)*exp(-x)/x4 +B3=xx-yy +return +end function + + +real(8) pure function B4(x) +! Hilfsintegral B_4 +implicit none +real(8), intent(in) :: x +real(8) xx,yy +real(8) x2,x3,x4,x5 +x2=x*x +x3=x2*x +x4=x3*x +x5=x4*x +xx=(24d0-24d0*x+12d0*x2-4d0*x3+x4)*exp(x)/x5 +yy=(24d0+24d0*x+12d0*x2+4d0*x3+x4)*exp(-x)/x5 +B4=xx-yy +return +end function + +real(8) pure function B5(x) +! Hilfsintegral B_5 +implicit none +real(8), intent(in) :: x +real(8) xx,yy +real(8) x2,x3,x4,x5,x6 +x2=x*x +x3=x2*x +x4=x3*x +x5=x4*x +x6=x5*x +xx=(120d0-120*x+60*x2-20*x3+5*x4-x5)*exp(x)/x6 +yy=(120d0+120*x+60*x2+20*x3+5*x4+x5)*exp(-x)/x6 +B5=xx-yy +return +end function + +real(8) function B6(x) +! Hilfsintegral B_6 +implicit none +real(8), intent(in) :: x +real(8) x2,x3,x4,x5,x6,x7,yy,xx +x2=x*x +x3=x2*x +x4=x3*x +x5=x4*x +x6=x5*x +x7=x6*x +xx=(720d0 - 720d0*x+ 360d0*x2 - 120d0*x3 + 30d0*x4 - 6d0*x5 + x6)*exp(x)/x7 +yy=(720d0 + 720d0*x + 360d0*x2 + 120d0*x3 + 30d0*x4 + 6d0*x5 + x6)*exp(-x)/x7 +B6=xx-yy +return +end function + + +real*8 function bint(x,k) +! calculates B_k(x) +! general summation formula +! 'infinite' sum is numerically unstable. 12 terms seem +! accurate enough +implicit none +real(8), intent(in) :: x +real(8) xx,yy +integer, intent(in) :: k +integer i +integer(8) fact +bint=0 + +if(abs(x).lt.1e-6) then +do i=0,k + bint=(1.d0+(-1d0)**i)/(dble(i)+1.d0) +end do +return +endif + +do i=0,12 +xx=1d0-((-1d0)**(k+i+1)) +yy=dble(fact(i))*dble((k+i+1)) +bint=bint+xx/yy*(-x)**i +enddo + + +end function bint + + +! faculty function +integer(8) function fact(N) +implicit none +integer j,n +fact=1 +do j=2,n + fact=fact*j +enddo +return + +end + + + + +subroutine gsovl(r,iat,jat,iz,xza,xzb,g) +! GRADIENT +! calculates the s-type overlap integral over 1s,2s,3s slater functions +! ovl = overlap integral +! za = slater exponent atom A +! zb = slater exponent atom B +! R = distance between atom A and B +implicit none +integer ii,shell(72) +logical debug +real(8) ax,bx,R05,za,zb,R +integer na,nb +data shell/ & +! h, he + 1,1 & +! li-ne + ,2,2,2,2,2,2,2,2, & +! na-ar + 3,3,3,3,3,3,3,3, & +! 4s,5s will be treated as 3s +! k-rn , no f-elements + 54*3/ +! ... +real*8 g,Fa,Fb +!--------------------- set exponents --------------------------------------- +real(kind=8) xza,xzb +real(kind=8) xx +integer iat,jat,iz(*) +logical lsame + + za=xza + zb=xzb + na=iz(iat) + nb=iz(jat) +!---------------------------------------------------------------------------- + +debug=.false. +!debug=.true. + +! ii selects kind of ovl by multiplying the shell +! kind <1s|1s> <2s|1s> <2s|2s> <1s|3s> <2s|3s> <3s|3s> +! case: 1 2 4 3 6 9 +! +ii=shell(na)*shell(nb) +if(debug) write(*,*) 'gshell', ii +R05=R*0.5 +ax=(za+zb)*R05 +Fa=(za+zb) +bx=(zb-za)*R05 +Fb=(zb-za) +lsame=.false. +! +! same elements +if(za.eq.zb.OR.abs(za-zb).lt.0.1) then +lsame=.true. +! call arguments: gtype(exponents,argumentDeriv.,distance,gradient,(Switch shell),sameElement) + select case (ii) + case (1) + call g1s1s(za,zb,Fa,Fb,R,g,lsame) + case (2) + if(shell(na).lt.shell(nb)) then + call g2s1s(za,zb,Fa,Fb,R,g,.false.,lsame) + else + xx=za + za=zb + zb=xx + call g2s1s(za,zb,Fa,Fb,R,g,.true.,lsame) + endif + case (4) + call g2s2s(za,zb,Fa,Fb,R,g,lsame) + case(3) + if(shell(na).lt.shell(nb)) then + call g1s3s(za,zb,Fa,Fb,R,g,.false.,lsame) + else + xx=za + za=zb + zb=xx + call g1s3s(za,zb,Fa,Fb,R,g,.true.,lsame) + endif + case(6) + if(shell(na).lt.shell(nb)) then + call g2s3s(za,zb,Fa,Fb,R,g,.false.,lsame) + else + xx=za + za=zb + zb=xx + call g2s3s(za,zb,Fa,Fb,R,g,.true.,lsame) + endif + case(9) + call g3s3s(za,zb,Fa,Fb,R,g,lsame) + end select +else ! different elements +lsame=.false. + select case (ii) + case (1) + call g1s1s(za,zb,Fa,Fb,R,g,lsame) + return + case (2) ! <1s|2s> + if(shell(na).lt.shell(nb)) then + call g2s1s(za,zb,Fa,Fb,R,g,.false.,lsame) + else + xx=za + za=zb + zb=xx + call g2s1s(za,zb,Fa,Fb,R,g,.true.,lsame) + endif + case (4) ! <2s|2s> + call g2s2s(za,zb,Fa,Fb,R,g,lsame) + case(3) ! <1s|3s> + <3s|1s> + if(shell(na).lt.shell(nb)) then + call g1s3s(za,zb,Fa,Fb,R,g,.false.,lsame) + else + xx=za + za=zb + zb=xx + call g1s3s(za,zb,Fa,Fb,R,g,.true.,lsame) + endif + case(6) ! <2s|3s> + <3s|2s> + if(shell(na).lt.shell(nb)) then + call g2s3s(za,zb,Fa,Fb,R,g,.false.,lsame) + else + xx=za + za=zb + zb=xx + call g2s3s(za,zb,Fa,Fb,R,g,.true.,lsame) + endif + case(9) ! <3s|3> + call g3s3s(za,zb,Fa,Fb,R,g,lsame) + end select +endif + +return +end subroutine gsovl + + +!------------------------------------------------------------- +! Maple was used to find the analy. derivatives of +! the slater integrals (expressions over A,B aux. integrals) +! Optimized fortran code by maple with some human-corrections +!------------------------------------------------------------- +subroutine g1s1s(za,zb,Fa,Fb,R,g,sameElement) +! slater overlap derv. +! derivative of explicit integral expression +! using maple +implicit real(8) (t) +real(8) za,zb,Fa,Fb +real(8) g,R +logical sameElement + +if(sameElement) then + t1 = za ** 2 + t3 = zb ** 2 + t5 = t1 * za * t3 * zb + t6 = R ** 2 + t7 = t6 ** 2 + t10 = Fa * R + t14 = exp(-0.5D0 * t10) + t17 = sqrt(t5 * t7 * t6) + g = -(1d0/3d0) * t5 * t7 / Fa * (0.2D1 + t10) * t14 / t17 + return +else + t1 = za ** 2 + t3 = zb ** 2 + t5 = t1 * za * t3 * zb + t6 = Fb ** 2 + t7 = Fb * R + t8 = 0.5D0 * t7 + t9 = exp(t8) + t12 = exp(-t8) + t15 = t6 * Fa + t22 = Fa ** 2 + t23 = t22 * t9 + t27 = t22 * t12 + t31 = t6 * Fb + t32 = R * t31 + t37 = t22 * Fa + t38 = R * t37 + t43 = R ** 2 + t44 = t43 * t31 + t51 = t43 * t37 + t56 = 0.4D1 * t6 * t9 - 0.4D1 * t6 * t12 + 0.2D1 * t15 * R * t9 - & + 0.2D1 * t15 * R * t12 - 0.4D1 * t23 + 0.2D1 * t23 * t7 + 0.4D1 * t27 & + + 0.2D1 * t27 * t7 - 0.2D1 * t32 * t9 - 0.2D1 * t32 * t12 - 0.2D1 * t38 * & + t9 + 0.2D1 * t38 * t12 - 0.1D1 * t44 * Fa * t9 - 0.1D1 & + * t44 * Fa * t12 + t51 * t9 * Fb + t51 * t12 * Fb + t61 = exp(-0.5D0 * Fa * R) + t62 = t43 ** 2 + t65 = sqrt(t5 * t62 * t43) + g = -0.2D1 * t5 * R * t56 * t61 / t65 / t31 / t37 + return +endif + + +end subroutine g1s1s + + +subroutine g2s1s(za,zb,Fa,Fb,R,g,switch,lsame) +! slater overlap derv. +! derivative of explicit integral expression +! using maple +implicit double precision (t) +real(8) za,zb,Fa,Fb +real(8) g,R,norm +logical switch +logical lsame +norm=(1d0/24d0)*sqrt(za**3*zb**5*3d0) + +if(switch) then +Fb=-Fb +endif + +if(lsame) then + + t1 = Fa * R + t3 = exp(-0.5000000000D0 * t1) + t6 = Fa ** 2 + t7 = R ** 2 + g = -0.1000000000D-8 * R * t3 * (0.5333333380D10 + 0.2666666670D10 & + * t1 + 0.1333333333D10 * t6 * t7) / t6 + g=g*norm + +else + + t3 = exp(-0.5000000000D0 * Fa * R) + t4 = Fa ** 2 + t5 = t4 * Fa + t6 = Fb * R + t7 = 0.5000000000D0 * t6 + t8 = exp(t7) + t9 = t5 * t8 + t11 = Fb ** 2 + t12 = t11 * Fa + t15 = exp(-t7) + t18 = t4 ** 2 + t19 = R * t18 + t22 = t11 ** 2 + t29 = Fb * t4 + t36 = R ** 2 + t37 = t36 * t18 + t44 = t36 * R + t48 = -0.12D2 * t9 + 0.4D1 * t12 * t8 - 0.4D1 * t12 * t15 & + - 0.6D1 * t19 * t8 - 0.6D1 * t22 * t8 * R - 0.6D1 * t22 * t15 & + * R + 0.4D1 * t29 * t15 - 0.4D1 * t29 * t8 + 0.6D1 * t19 * t15 & + + 0.2D1 * t37 * t8 * Fb + 0.4D1 * t37 * t15 * Fb + t44 * t18 * t15 * t11 + t49 = t5 * t15 + t51 = t11 * Fb + t58 = t51 * Fa + t59 = R * t8 + t76 = t36 * t15 + t79 = t22 * Fa + t87 = 0.12D2 * t49 - 0.12D2 * t51 * t15 - 0.1D1 * t22 * t4 * t15 * t44 & + + 0.4D1 * t58 * t59 - 0.8D1 * t58 * R * t15 + 0.4D1 * t9 * t6 + 0.8D1 * & + t49 * t6 + 0.2D1 * t49 * t11 * t36 + 0.4D1 * t11 * t4 * t59 - 0.2D1 * t51 & + * t4 * t76 - 0.2D1 * t79 * t36 * t8 - 0.4D1 * t79 * t76 + 0.12D2 * t51 * t8 + g = -0.16D2 * t3 * (t48 + t87) / t36 / t22 / t18 + g=g*norm +endif + +return +end subroutine g2s1s + +subroutine g2s2s(za,zb,Fa,Fb,R,g,SameElement) +! slater overlap derv. +! derivative of explicit integral expression +! using maple +implicit double precision (t) +real(8) za,zb,Fa,Fb +real(8) g,R,norm +logical SameElement + +norm=1d0/(16d0*3d0)*SQRT((ZA*ZB)**5) + +if(SameElement) then + + t2 = R ** 2 + t5 = Fa ** 2 + t9 = t5 * Fa + t10 = t2 ** 2 + t16 = exp(-Fa * R / 0.2D1) + g = (-0.4266666666D2 * R - 0.2133333333D2 * Fa * t2 - 0.2133333333D1 & + * t5 * t2 * R - 0.1066666666D1 * t9 * t10) * t16 / t9 + g=g*norm + + +return +else + t1 = R ** 2 + t3 = 0.3840000000D3 * t1 * Fb + t4 = t1 * R + t5 = Fb ** 2 + t7 = 0.6400000000D2 * t4 * t5 + t8 = 0.7680000000D3 * R + t10 = Fa ** 2 + t11 = t10 ** 2 + t12 = t11 * Fa + t14 = Fb * R + t15 = 0.768000000D3 * t14 + t17 = 0.1280000000D3 * t5 * t1 + t21 = 0.256000000D3 * t5 * R + t22 = t5 * Fb + t24 = 0.1280000000D3 * t22 * t1 + t26 = t10 * Fa + t28 = t5 ** 2 + t30 = 0.1280000000D3 * t1 * t28 + t32 = 0.256000000D3 * t22 * R + t33 = 0.512000000D3 * t5 + t34 = t28 * Fb + t36 = 0.6400000000D2 * t4 * t34 + t40 = 0.768000000D3 * t28 * R + t42 = 0.3840000000D3 * t1 * t34 + t45 = 0.1536000000D4 * t28 + t47 = 0.7680000000D3 * t34 * R + t51 = exp(-0.5D0 * Fa * R) + t53 = 0.5D0 * t14 + t54 = exp(-t53) + t68 = exp(t53) + g = (((t3 + t7 + t8) * t12 + (0.1536000000D4 + t15 + t17) * t11 + & + (-t21 - t24) * t26 + (t30 - t32 - t33 + t36) * t10 + (t40 + t42) *& + Fa + t45 + t47) * t51 * t54 + ((t3 - t8 - t7) * t12 + (-0.1536000000D4 & + + t15 - t17) * t11 + (-t24 + t21) * t26 + (-t30 + t33 - t32 & + + t36) * t10 + (-t40 + t42) * Fa + t47 - t45) * t51 * t68) / t1 / & + t12 / t34 + + + g=g*norm + + +return +endif + +end subroutine g2s2s + + + + + + +subroutine g1s3s(za,zb,Fa,Fb,R,g,switch,lsame) +! slater overlap derv. +! derivative of explicit integral expression +! using maple +implicit double precision (t) +real(8) za,zb,Fa,Fb +real(8) g,R,norm +logical switch +logical lsame + +if(switch) Fb=-Fb + +norm=SQRT((ZA**3)*(ZB**7)/7.5d00)/(16d0*sqrt(3d0)) + +if(lsame) then + + t1 = Fa * R + t3 = exp(-0.5000000000D0 * t1) + t4 = R ** 2 + g = -0.1600000000D1 * t3 * t4 * R * (0.2D1 + t1) / Fa + g=g*norm +else + + t3 = exp(-0.5000D0 * Fa * R) + t4 = Fb ** 2 + t5 = t4 ** 2 + t6 = t5 * Fb + t7 = t6 * Fa + t8 = R ** 2 + t9 = Fb * R + t10 = 0.50D0 * t9 + t11 = exp(t10) + t15 = exp(-t10) + t16 = t8 * t15 + t19 = Fa ** 2 + t21 = t8 * R + t22 = t21 * t15 + t25 = t19 * Fa + t27 = t8 ** 2 + t31 = t19 ** 2 + t32 = t31 * Fa + t33 = t8 * t32 + t45 = t4 * Fb + t48 = t31 * t15 + t55 = t4 * t25 + t56 = t11 * R + t59 = t15 * R + t62 = t5 * Fa + t73 = -0.6D1 * t7 * t8 * t11 - 0.18D2 * t7 * t16 - 0.6D1 * t6 * t19 & + * t22 - 0.1D1 * t6 * t25 * t27 * t15 + 0.6D1 * t33 * t11 * Fb + 0.18D2 & + * t33 * t15 * Fb + 0.6D1 * t21 * t32 * t15 * t4 + t27 * t32* t15 * t45 & + + 0.2D1 * t48 * t45 * t21 + 0.12D2 * t48 * t4 * t8 + 0.12D2 * t55 * t56 & + + 0.12D2 * t55 * t59 + 0.12D2 * t62 * t56 - 0.36D2 * t62 * t59 - 0.12D2 & + * t5 * t19 * t16 - 0.2D1 * t5 * t25 * t22 + t74 = t31 * t11 + t79 = t45 * t19 + t92 = R * t32 + t95 = t45 * Fa + t100 = Fb * t25 + t111 = 0.12D2 * t74 * t9 + 0.36D2 * t48 * t9 + 0.12D2 * t79 * t56 - 0.12D2 & + * t79 * t59 + 0.48D2 * t5 * t11 - 0.24D2 * t6 * t11 * R - 0.24D2 * t6 * t15 & + * R - 0.24D2 * t92 * t11 + 0.24D2 * t95 * t11 - 0.24D2 * t95 * t15 + 0.24D2 & + * t100 * t15 + 0.24D2 * t92 * t15 - 0.24D2 * t100 * t11 - 0.48D2 * t5 * t15 & + - 0.48D2 * t74 + 0.48D2 * t48 + g = -0.32D2 * t3 * (t73 + t111) / t8 / t6 / t32 + + g=g*norm +endif + +return +end subroutine g1s3s + + +subroutine g2s3s(za,zb,Fa,Fb,R,g,switch,lsame) +! slater overlap derv. +! derivative of explicit integral expression +! using maple +implicit double precision (t) +real(8) za,zb,Fa,Fb +real(8) g,R,norm +logical switch +logical lsame +norm=sqrt((za**5)*(zb**7)/7.5D00)/96.d0 + +if(switch) Fb=-Fb + +if(lsame) then + t1 = Fa * R + t3 = exp(-0.5000000000D0 * t1) + t6 = Fa ** 2 + t7 = R ** 2 + t14 = t6 ** 2 + t15 = t7 ** 2 + g = -0.2000000000D-8 * R * t3 * (0.1280000000D12 + 0.6400000000D11 & + * t1 + 0.1280000000D11 * t6 * t7 + 0.1066666670D10 * t6 * Fa * t7 & + * R + 0.533333333D9 * t14 * t15) / t14 + g=g*norm +else + + t3 = exp(-0.5D0 * Fa * R) + t4 = Fb ** 2 + t5 = t4 ** 2 + t6 = Fa ** 2 + t7 = t6 * Fa + t8 = t5 * t7 + t9 = R ** 2 + t11 = 0.50D0 * Fb * R + t12 = exp(t11) + t13 = t9 * t12 + t16 = t6 ** 2 + t17 = t16 * Fa + t18 = exp(-t11) + t21 = t5 * Fb + t28 = t9 * t18 + t32 = t9 * R + t33 = t32 * t18 + t36 = t5 * t4 + t38 = t9 ** 2 + t39 = t38 * t18 + t41 = t21 * Fa + t42 = R * t12 + t45 = t16 * t6 + t46 = t4 * Fb + t49 = t46 * t16 + t52 = -0.6D1 * t8 * t13 + 0.120D3 * t17 * t18 + 0.120D3 * t21 * t18 & + - 0.120D3 * t17 * t12 - 0.120D3 * t21 * t12 - 0.6D1 * t8 * t28 - 0.2D1 & + * t5 * t16 * t33 + t36 * t7 * t39 - 0.48D2 * t41 * t42 + t45 * t46 * t39 - 0.6D1 * t49 * t13 + t54 = R * t18 + t60 = t46 * t6 + t63 = Fb * t16 + t66 = t5 * Fa + t69 = t4 * t7 + t72 = t36 * t6 + t75 = t32 * t12 + t78 = Fb * t9 + t84 = Fb * t17 + t87 = -0.24D2 * t46 * t7 * t54 - 0.24D2 * t5 * t6 * t42 + 0.24D2 *& + t60 * t12 + 0.24D2 * t63 * t18 - 0.24D2 * t66 * t12 - 0.24D2 * t69 & + * t18 + 0.9D1 * t72 * t33 + 0.3D1 * t72 * t75 + 0.24D2 * t78 * t45 & + * t12 - 0.6D1 * t49 * t28 + 0.48D2 * t84 * t42 + t102 = t21 * t6 + t105 = t4 * t17 + t113 = t45 * t4 + t118 = 0.72D2 * t84 * t54 + 0.72D2 * t41 * t54 + 0.36D2 * t78 * t45 & + * t18 + 0.2D1 * t46 * t17 * t33 + 0.24D2 * t4 * t16 * t42 - 0.6D1 & + * t102 * t13 - 0.6D1 * t105 * t13 + 0.18D2 * t105 * t28 + 0.2D1 & + * t21 * t7 * t33 - 0.3D1 * t113 * t75 + 0.9D1 * t113 * t33 + t121 = t36 * Fa + t130 = R * t45 + t145 = 0.18D2 * t102 * t28 + 0.24D2 * t121 * t13 + 0.36D2 * t121 * & + t28 - 0.24D2 * t60 * t18 - 0.24D2 * t63 * t12 + 0.60D2 * t130 * t18 & + + 0.60D2 * t36 * t18 * R + 0.24D2 * t69 * t12 + 0.60D2 * t36 * t12 * & + R - 0.60D2 * t130 * t12 + 0.24D2 * t66 * t18 + g = 0.128D3 * t3 * (t52 + t87 + t118 + t145) / t9 / t36 / t45 + + g=g*norm +endif + +return +end subroutine g2s3s + + +subroutine g3s3s(za,zb,Fa,Fb,R,g,SameElement) +! slater overlap derv. +! derivative of explicit integral expression +! using maple +implicit double precision (t) +real(8) za,zb,Fa,Fb +real(8) g,R,norm +logical SameElement + +norm=sqrt((ZA*ZB)**7)/1440.d0 + +if(SameElement) then + + t1 = Fa * R + t3 = exp(-0.5000000000D0 * t1) + t5 = Fa ** 2 + t6 = t5 ** 2 + t7 = t6 * Fa + t8 = R ** 2 + t9 = t8 ** 2 + g = -0.2000000000D-8 * t3 * R * (0.457142857D9 * t7 * t9 & + * R + 0.7680000000D12 * t1 + 0.1536000000D12 * t5 * t8 & + + 0.1280000000D11 * t5 * Fa * t8 * R + 0.914285715D9 * t6 * t9 + 0.1536000000D13) / t7 + + + g=g*norm +return +else + + + t3 = exp(-0.5000000000D0 * Fa * R) + t4 = Fa ** 2 + t5 = t4 ** 2 + t6 = t5 * t4 + t7 = Fb * R + t8 = 0.5000000000D0 * t7 + t9 = exp(-t8) + t10 = t6 * t9 + t13 = Fb ** 2 + t14 = t13 * Fb + t15 = t13 ** 2 + t16 = t15 * t14 + t17 = R ** 2 + t18 = t17 * R + t19 = t16 * t18 + t23 = exp(t8) + t24 = t6 * t23 + t27 = t5 * Fa + t28 = t27 * t13 + t29 = R * t23 + t32 = t6 * t13 + t33 = t17 * t9 + t36 = t15 * Fb + t37 = t4 * t36 + t38 = t9 * R + t43 = t17 * t23 + t46 = t4 * Fa + t47 = t5 * t46 + t48 = t47 * t18 + t52 = t47 * t17 + t65 = 0.120D3 * t10 * t7 - 0.12D2 * t19 * t4 * t9 + 0.120D3 & + * t24 * t7 + 0.24D2 * t28 * t29 + 0.24D2 * t32 * t33 + 0.24D2 * t37 & + * t38 - 0.24D2 * t28 * t38 - 0.24D2 * t32 * t43 - 0.12D2 * t48 * t13 & + * t23 + 0.60D2 * t52 * t23 * Fb + 0.12D2 * t48 * t13 * t9 + 0.60D2 & + * t52 * t9 * Fb - 0.12D2 * t19 * t4 * t23 + t66 = t17 ** 2 + t67 = t16 * t66 + t74 = t27 * t14 + t77 = t6 * t14 + t78 = t18 * t23 + t81 = t46 * t15 + t86 = t27 * t15 + t89 = t5 * t36 + t90 = t18 * t9 + t97 = t46 * t36 + t104 = -0.1D1 * t67 * t46 * t9 - 0.1D1 * t67 * t46 * t23 - 0.12D2 & + * t74 * t43 + 0.2D1 * t77 * t78 - 0.24D2 * t81 * t29 + 0.24D2 * t81 & + * t38 + 0.2D1 * t86 * t78 + 0.2D1 * t89 * t90 - 0.2D1 * t86 * t90 & + + 0.24D2 * t37 * t29 + 0.12D2 * t97 * t33 + 0.2D1 * t89 * t78 - 0.12D2 * t74 * t33 + t108 = t5 * t14 + t111 = t15 * t13 + t112 = t111 * t4 + t117 = t111 * t46 + t122 = t111 * Fa + t129 = t4 * t15 + t132 = t47 * R + t139 = 0.2D1 * t77 * t90 - 0.24D2 * t108 * t38 + 0.24D2 * t112 * t43 & + - 0.24D2 * t112 * t33 + 0.2D1 * t117 * t78 - 0.2D1 * t117 * t90 + 0.120D3 & + * t122 * t29 - 0.120D3 * t122 * t38 + 0.12D2 * t97 * t43 - 0.48D2 * t129 & + * t23 + 0.120D3 * t132 * t9 - 0.120D3 * t132 * t23 + 0.240D3 * t111 * t23 + t140 = t47 * t66 + t145 = t16 * R + t150 = t16 * t17 + t160 = t5 * t13 + t170 = t140 * t14 * t23 + t140 * t14 * t9 - 0.120D3 * t145 * t9 - 0.24D2 & + * t108 * t29 - 0.60D2 * t150 * Fa * t23 - 0.240D3 * t111 * t9 - 0.240D3 & + * t24 + 0.240D3 * t10 + 0.48D2 * t129 * t9 - 0.48D2 * t160 * t9 + 0.48D2 & + * t160 * t23 - 0.120D3 * t145 * t23 - 0.60D2 * t150 * Fa * t9 + g = -0.768D3 * t3 * (t65 + t104 + t139 + t170) / t17 / t47 / t16 + + g=g*norm +return +endif + +end subroutine g3s3s + +subroutine done(aa,io) +! normal program termination +implicit none +integer io +character(*)aa + + write(io,'(a)') ' ' + write(io,'(5x,''normal termination of '',a)') adjustl(trim(aa)) + stop +end subroutine done + +!************************************************************ +!* reads a turbomole (bohr) or xmol (angst)rom file. * +!* Tests if xmol starts with "number of atoms + blank" or * +!* directly with the coordinates. * +!************************************************************ +subroutine tmolrd(xyz,iat,nat,infile,echo) +!use io_reader +implicit none +character*2 cc +character*80 atmp +character*(*) infile +real(kind=8) xyz(3,10000),xx(5) +integer iat(10000),nat,i,nn,j +real(kind=8) bohr +logical da,echo + +bohr=0.52917726d0 +i=0 +inquire(file=infile,exist=da) +select case (da) +case (.true.) + if(echo) write(*,'('' reading...'',$)') + +open(unit=3,file=infile) +! test for tmol or xyz file + + read(3,'(a)') atmp ! $coord +rewind(3) +if(index(atmp,'$coord').ne.0) then + + ! count number of atoms + do while (da) + read(3,'(a)',end=100) atmp ! $coord + if(index(atmp,'$coord').ne.0) cycle + if(index(atmp,'$').ne.0) exit + i=i+1 + enddo + nat=i + 100 continue + + rewind(unit=3) + + ! read TMOL file + read(3,*) atmp ! $coord + do j=1,nat + read(3,*) xyz(1,j),xyz(2,j),xyz(3,j),cc + call elem(cc,iat(j)) + xyz(1:3,j)=xyz(1:3,j) + enddo + if(echo) write(*,*) ' Turbomole file [bohr] : ', trim(infile) + + close(3) + + else ! xyz file + read(3,'(a)',end=101) atmp +! check for first two lines + call readl(atmp,xx,nn) + if(nn.gt.1) then ! more than one argument found, assuming they are coords + do + nat=nat+1 + read(3,'(a)',end=123) atmp + enddo + else + nat=idint(xx(1)) + read(3,'(a)',end=101) atmp !titel line + endif + 123 if(nn.gt.1) rewind(3) + do i=1,nat + read(3,'(a)') atmp + call readl(atmp,xx,nn) + call elem(atmp,iat(i)) + xyz(1:3,i)=xx(1:3)*1d0/bohr + enddo + 101 close(3) + if(echo) write(*,'(5x,'' XYZ file [angst]: '',a)') trim(infile) + endif + +case (.false.) + write(*,*) ' no input file <',trim(infile) ,'> found !! ' +end select +end subroutine + +!******************************** +!* convert a word to lower case * +!******************************** + subroutine lower_case(word) + character (len=*) , intent(in out) :: word + integer :: i,ic,nlen + nlen = len(word) + do i=1,nlen + ic = ichar(word(i:i)) + if (ic >= 65 .and. ic < 90) word(i:i) = char(ic+32) + end do + end subroutine lower_case + + +!******************************************** +!* split a string s into n separate words w * +!******************************************** +subroutine charsplit(s,n,w) +implicit none +integer i,n,k +character*80, intent(in) :: s +character*80, intent(out) :: w(n) +character*80 a,aa + +aa=adjustl(s) +do i=1,n + a=aa + k=index(a,' ') + w(i)=trim(a(:(k-1))) + aa=adjustl(trim(a((k+1):))) +enddo +return +end subroutine + + +!*************************************************** +!* split a string s iand the return the x'ths word * +!*************************************************** +subroutine charXsplit(s,wx,x) +implicit none +integer i,k,x +character*80, intent(in) :: s +character*80, intent(out) ::wx +character*80 w(20) +character*80 a,aa + +aa=adjustl(s) +i=0 +do while (index(aa,' ').ne.1) + i=i+1 + a=aa + k=index(a,' ') + w(i)=trim(a(:(k-1))) + aa=adjustl(trim(a((k+1):))) + if(i.gt.50) stop '!* string split error: subroutine charXsplit *!' +enddo +wx=w(x) +return +end subroutine + + + +subroutine help(h) +implicit none +logical h + +if(.not.h) return + +print*,' ' +print*,' * ---- HELP ---- * ' +print*,' ' +print*,' gcp -level ' +print*,' ' +print*,' example: ' +print*,' -> gcp water.xyz -func dft/631gd ' +print*,' ' +print*,' ' +print*,' Valid input coordinates are ' +print*,' - TURBOMOLE files (in bohr) ' +print*,' - XMOL files (in angstrom) ' +print*,' ' +print*,' available parametrisation for ' +print*,' HF/MINIS DFT/MINIS ' +print*,' HF/SV DFT/SV ' +print*,' HF/SVP DFT/SVP' +print*,' HF/631Gd DFT/631Gd' +print*,' HF/TZ DFT/TZ' +print*,' ' +print*,' note: does not need to be ' +print*,' capitelized ' +print*,' ' +print*,' command line options: ' +print*,' -h this print out ' +print*,' -level specify ' +print*,' if = file or left empty a parameter ' +print*,' file from ~/.gcppar.$HOSTNAME will be read in ' +print*,' -l same as -level ' +print*,' -grad request gradient ' +print*,' -noprint surpress output ' +print*,' -parfile print ' +print*,' -local use .gcppar in work-dir ' +print*,' -hess request hessian ' +print*,' -test stop after parameter setup ' +print*,' -verb verbose output: print gradient to stdout ' +print*,' instead of gcp_gradient ' +print*,' ' +print*,' ' +print*,' * ---- **** ---- * ' + +call done('help',6) +end subroutine help + +subroutine setzet(eta,za,zb) +!************************* +!* set slater exponents * +!************************* +implicit none +integer i +real(8) za(36),zb(36) +real(8) ZS(36),ZP(36),ZD(36),eta +data ZS /1.2000,1.6469,0.6534,1.0365,1.3990,1.7210,2.0348,2.2399,2.5644,2.8812,& +0.8675,1.1935,1.5143,1.7580,1.9860,2.1362,2.3617,2.5796,0.9362,1.2112,& +1.2870,1.3416,1.3570,1.3804,1.4761,1.5465,1.5650,1.5532,1.5781,1.7778,& +2.0675,2.2702,2.4546,2.5680,2.7523,2.9299/ +data ZP /0.0000,0.0000,0.5305,0.8994,1.2685,1.6105,1.9398,2.0477,2.4022,2.7421,& +0.6148,0.8809,1.1660,1.4337,1.6755,1.7721,2.0176,2.2501,0.6914,0.9329,& +0.9828,1.0104,0.9947,0.9784,1.0641,1.1114,1.1001,1.0594,1.0527,1.2448,& +1.5073,1.7680,1.9819,2.0548,2.2652,2.4617/ +data ZD /0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,& +0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,& +2.4341,2.6439,2.7809,2.9775,3.2208,3.4537,3.6023,3.7017,3.8962,2.0477,& +2.4022,2.7421,0.6148,0.8809,1.1660,1.4337/ + + do i=1,36 +select case (i) + case(:2) + za(i)=ZS(i) + case(3:20,31:) + za(i)=( ZS(i)+ZP(i) )/2d0 + case(21:30) + za(i)=( ZS(i)+ZP(i)+ZD(i) )/3d0 +end select + enddo + + + za=za*eta + zb=za + + return +end subroutine setzet + +!CHARACTER*2 FUNCTION ESYM(I) +!CHARACTER*2 ELEMNT(94) +!DATA ELEMNT/'h ','he',& +!'li','be','b ','c ','n ','o ','f ','ne',& +!'na','mg','al','si','p ','s ','cl','ar',& +!'k ','ca','sc','ti','v ','cr','mn','fe','co','ni','cu',& +!'zn','ga','ge','as','se','br','kr',& +!'rb','sr','y ','zr','nb','mo','tc','ru','rh','pd','ag',& +!'cd','in','sn','sb','te','i ','xe',& +!'cs','ba','la','ce','pr','nd','pm','sm','eu','gd','tb','dy',& +!'ho','er','tm','yb','lu','hf','ta','w ','re','os','ir','pt',& +!'au','hg','tl','pb','bi','po','at','rn',& +!'fr','ra','ac','th','pa','u ','np','pu'/ +!ESYM=ELEMNT(I) +!RETURN +!END diff --git a/src/geteps.f90 b/src/geteps.f90 new file mode 100644 index 0000000..97916ba --- /dev/null +++ b/src/geteps.f90 @@ -0,0 +1,115 @@ +module qcxms_eps + use readcommon + use qcxms_utility, only: valel + use xtb_mctc_accuracy, only: wp + implicit none + + contains + +! get occ orbital energies for an estimate of the c impact energy + subroutine geteps(fname,nuc,iat,chrg,eps,mopop,ncore,ihomo,nb) + + integer :: nuc,iat(nuc),chrg,ihomo,nb + integer :: i,nn,ncore,homo,nel,ispin,no,j,mo + integer :: k,kk,nv + + real(wp) :: eps(2,*) + real(wp) :: mopop(5*nuc,nuc) + real(wp) :: xx(50),vel,dum + + !character(len=80) :: line + character(len=*) :: fname + + mopop=0 + ncore=0 + nel=-chrg + ispin=0 + ! get # of core levels and val electrons + do i=1,nuc + call valel(iat(i),vel) !get val. e- + ncore=ncore+iat(i)-int(vel) !sum over all core e- + nel=nel+int(vel) !sum over all val. e- + enddo + ncore=ncore/2 ! 2 e- per MO + homo=nel/2 ! 2 e- per MO + if(2*(nel/2).ne.nel) homo=nel/2+1 ! open-shell + ihomo=homo !ihomo= homo, only even e- + nb=nel/2 !nb= homo, even or uneven e- + + ! read only nel/2 lowest virt + nv=ihomo/2 + + if(ihomo.gt.10*nuc.or.nb.gt.10*nuc) stop 'weird stuff in geteps' + + open(unit=11,file=fname) + do + read(11,'(a)',iostat=iocheck) line + if (iocheck < 0) exit + + ! orca, eps + if(index(line,'NO OCC E').ne.0)then + ispin=ispin+1 + ! write(*,*) 'SPIN check', ispin + if(ispin.eq.1)no=ihomo + if(ispin.eq.2)no=nb + do i=1,ncore + read(11,'(a)') line + enddo + j=0 + do i=ncore+1,no+ncore+nv + j=j+1 + read(11,'(a)') line + call readl(line,xx,nn) + if(j.gt.ihomo) xx(4)=-xx(4) + eps(ispin,j)=xx(4) + enddo + endif + if(index(line,'LOEWDIN ATOM POPULATIONS PER MO').ne.0)then + kk=0 + ! new set of mos + do + if(index(line,' -------- ').ne.0)then + do + read(11,'(a)',iostat=iocheck) line + if (iocheck < 0) exit + + call readl(line,xx,nn) + + if(nn.lt.1) then + kk=kk+no-1 + exit + else + no=nn + endif + j=int(xx(1))+1 + do i=2,nn + mo=kk+i-1 + if(mo.gt.ncore.and.mo.le.ihomo+ncore)then + mopop(mo-ncore,j)=xx(i)*0.01 + endif + enddo + enddo + if (iocheck < 0) exit + if(kk-ncore.gt.ihomo) exit + endif + enddo + endif + + enddo + close (11) + + if(ispin.eq.1)eps(2,1:ihomo)=eps(1,1:ihomo) + + do i=1,ihomo + dum=sum(mopop(i,1:nuc)) + if(abs(dum-1.0d0).gt.0.05)then + write(*,*)'Loewdin populations are weird or not computed' + write(*,*)'taking unity instead' + mopop = 1 + exit + endif + enddo + + end subroutine geteps + +end module qcxms_eps diff --git a/src/iee.f90 b/src/iee.f90 new file mode 100644 index 0000000..07f2a1c --- /dev/null +++ b/src/iee.f90 @@ -0,0 +1,100 @@ + +! determine automatically the two parameters in the P(E) +! function for given energy range exc, the number of bonds +! nbnd and the input parameter ieebond (av energy/per bond in eV, +! normally 0.5 eV/bond) +subroutine getieeab(a,b,n,ityp,exc,nbnd,ieebond) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: ityp,nbnd,k + + real(wp) :: a,b,n,pmax,ieemax,exc,eav,st,ieebond + + st=0.005 + a=0.0 + b=0.0 + k=0 + + do +!10 a=a+st + a=a+st + b=b+st*7 + a=min(a,0.3) + k=k+1 + call getmaxiee(a,b,n,ityp,exc,ieemax,pmax,eav) + if(k.gt.10000) stop 'internal error inside getieeab' + !if(eav/nbnd.lt.ieebond) goto 10 + if(eav/nbnd.ge.ieebond) exit + enddo + +end + +! get maximum value (vmax) at which energy (ieemax) and +! average energy s for given parameters in the P(E) +! distribution function +subroutine getmaxiee(a,b,n,ityp,exc,ieemax,vmax,s) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: ityp + real(wp) :: a,b,n,val,x,vmax,ieemax,exc,s,m + + x=0.001 + vmax=-1 + ieemax=0 + s=0 + m=0 + + do +!10 if(ityp.eq.0) call gauss0(a,b,n,x,val) + if(ityp.eq.0) call gauss0(a,b,n,x,val) + if(ityp.eq.1) call poiss0(a,b,n,x,val) + if(val.gt.vmax)then + vmax=val + ieemax=x + endif + x=x+0.01 + s=s+val*x + m=m+val + !if(x.lt.exc) goto 10 + if(x.ge.exc) exit + enddo + + s=s/m + +end + + +! Gaussian energy distribution, n= # val el, a an b are parameters + +subroutine gauss0(a,b,n,x,p) + use xtb_mctc_accuracy, only: wp + implicit none + + real(wp) :: a,b,n,x,p + + p = exp( -a * (x-n*b)**2/n ) + +end + + +! Poisson energy distribution, n= # val el, a an b are parameters + +subroutine poiss0(a,b,n,x,t18) + use xtb_mctc_accuracy, only: wp + implicit none + + real(wp) :: a,b + real(wp) :: k,z,n,x,t18 + real(wp) :: t2,t8,t14,t17 + + z=b + k=1./a + t2 = k/N + t8 = dlog(z/k*N/x) + t14 = dexp(t2*x*(0.1D1+t8)-1.D0*z) + t17 = (t2*x+0.1D1)**(-0.5D0) + t18 = t14*t17 +end + diff --git a/src/impact.f90 b/src/impact.f90 new file mode 100644 index 0000000..5428b78 --- /dev/null +++ b/src/impact.f90 @@ -0,0 +1,80 @@ +module qcxms_impact + use qcxms_mdinit, only: ekinet + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + contains + +! scale factors velof such that the requested kinetic energy +! eimp+e0 is obtained +! velof = velo. scaling-factor, eimp=eimp,ff=fadd*nstep,e0=ekinstart + subroutine impactscale(nuc,velo,mass,velof,eimp,ff,e0) + + integer :: nuc + integer :: k,j + + real(wp) :: velo(3,nuc) + real(wp) :: mass(nuc) + real(wp) :: velof(nuc),ff,e0,eimp + real(wp) :: E,T + real(wp) :: Esoll,scal + real(wp) :: v(3,nuc) + + Esoll=eimp*ff+e0 + scal=0.0 + k=0 + !10 k=k+1 + do + k=k+1 + do j=1,3 + v(j,1:nuc)=velo(j,1:nuc)*(1.0d0+velof(1:nuc)*scal) + enddo + call ekinet(nuc,v,mass,E,T) + scal=scal+0.0002 + if(Esoll-E.gt.0.001.and.k.lt.20000)then !goto 10 + cycle + else + exit + endif + + enddo + + do j=1,3 + velo(j,1:nuc)=velo(j,1:nuc)*(1.0d0+velof(1:nuc)*scal) + enddo + + if(k.ge.200000) then + write(*,*) E,Esoll,k,scal + stop 'error in impactscale' + endif + + end subroutine impactscale + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!1 + subroutine calctrelax(n,emo,na,i,trelax,t) + + integer :: n,na,i + integer :: k,j + + real(wp) :: emo(10*n),t,trelax + real(wp) :: te,de,alp + + alp=0.5d0*autoev + + t=0 + k=i + ! i=mo1 + ! n=number of atoms + ! na=number of alpha elecs + ! trelax => trelax=2000, if not changed by input + do j=i+1,na + de=(emo(k) - emo(j)) + te=trelax*exp(alp*de) + t=t+te + k=k+1 + enddo + + end subroutine calctrelax + +end module qcxms_impact diff --git a/src/info.f90 b/src/info.f90 new file mode 100644 index 0000000..401b1c3 --- /dev/null +++ b/src/info.f90 @@ -0,0 +1,467 @@ +module qcxms_info + use cidcommon + use common1 + use newcommon + use qcxms_mdinit, only: ekinet + use xtb_mctc_accuracy, only : wp + use xtb_mctc_symbols, only: toSymbol + use xtb_mctc_convert + use xtb_mctc_constants, only: kB + + implicit none + + contains + + + subroutine info_main(ntraj, tstep, tmax, Tinit, trelax, eimp0, & + & ieeatm, iee_a, iee_b, btf, fimp, hacc, eimpact, MaxColl, CollNo, CollSec, & + & ESI, tempESI, FullAuto, eTempin, maxsec, betemp, nfragexit, iseed, iprog) + + integer :: ntraj,iseed(1) + integer :: MaxColl + integer :: CollSec(3),CollNo(3) + integer :: maxsec + integer :: nfragexit + integer :: dumprint + integer :: input + integer :: iprog + integer :: edistri + integer :: i + + intrinsic :: index + + real(wp) :: tstep,tmax,etempin,betemp + real(wp) :: Tinit,trelax + real(wp) :: eimp0 + real(wp) :: iee_a,iee_b,hacc,btf,ieeatm + real(wp) :: fimp + real(wp) :: Eimpact + real(wp) :: ESI,tempESI + + logical :: FullAuto + + character(len=20) :: line + character(len=20) :: line2 + + + write(*,'(5(''-''),(a),5(''-''))') ' Internal program parameters ' + write(*,*) +! if( verbose ) write(*,'('' MS Method : '',a8)')method + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! QC PROGRAMS + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! print the QC Protgram used + call qcstring(prog,line,line2) + write(*,'('' QC Program : '',(a))') trim(line) + + ! print out extra information on SQM level or Basis/functional + write(*,'('' QC Level : '',(a))') trim(line2) + + call qcstring(iprog,line,line2) + if ( method == 2 .or. method == 4 ) then + write(*,'('' QC Prog. for EAs : '',a)')line + else + write(*,'('' QC Level for IPs : '',a)')line2 + endif + + if ( verbose .and. ax > 0 )then + write(*,'('' "Fock"-exchange ax : '',F8.3)') ax + write(*,*) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! DISPERSION + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! printout of Disperion setting + if ( prog == 8 .and. gfnver == 3 ) then + write(*,'('' Dispersion : '',a2)') 'D4' + else + write(*,'('' Dispersion : '',a2)') 'D3' + endif + + ! optional printout on disperion parameters + if ( verbose ) then + if ( a2 /= 0 ) then + write(*,*) + write(*,'('' D3(BJ) a1 : '',F8.3)')a1 + write(*,'('' D3(BJ) a2 : '',F8.3)')a2 + write(*,'('' D3(BJ) s8 : '',F8.3)')s8 + write(*,*) + endif + endif + + ! optional output on gCP setting (see: input.f90) + if ( verbose ) then + if ( gcp ) then + write(*,*) 'gCP : on ' + else + write(*,*) 'gCP : off ' + endif + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! MO spectrum calculations + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if ( method /= 3 .and. method /= 4 ) then + dumprint = 3 ! ORCA + if ( XTBMO ) dumprint = 7 ! XTB + call qcstring(dumprint,line,line2) + write(*,'('' MO spectrum with : '',a8) ')line !pname(dumprint+1) + endif + + write(*,*) + write(*,'('' total traj. (ntraj) : '',i4 )')ntraj + write(*,'('' time steps (tstep) : '',f7.2,'' fs'')')tstep + write(*,'('' max. sim. time (tmax) : '',f7.2,'' ps'')')tmax/1000.0_wp + write(*,'('' Initial temp. (tinit) : '',f7.2,'' K'')')Tinit + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +CHOSE:if ( method /= 3 .and. method /= 4 ) then ! not CID + + write(*,*) + write(*,'(12(''-''),(a),11(''-''))') ' EI settings ' + write(*,'('' E(e-impact) (eimp0) : '',f7.2,'' eV'')' )eimp0 + if (ieetemp > 0.0_wp ) write(*,'('' Iee-temp. (ieetemp) : '',f7.2,'' K/Eh'')')& + & ieetemp + write(*,'('' Iee/atom (ieeatm) : '',f7.2,'' eV/atom'')')ieeatm + write(*,'('' relax. time (trelax) : '',f7.2,'' fs'')' )trelax + if( verbose ) then + if ( edistri == 0 ) then + write(*,'('' G iee_a : '',f7.2,'' eV⁻¹'')')iee_a + write(*,'('' G iee_b : '',f7.2,'' eV'')')iee_b + endif + if ( edistri == 1 ) then + write(*,'('' P iee_a : '',f7.2,'' eV'')')iee_a + write(*,'('' P iee_b : '',f7.2,'' eV'')')iee_b + endif + write(*,'('' btf : '',f7.2)')btf + write(*,'('' fimp : '',f7.2)')fimp + write(*,'('' hacc : '',f7.2)')hacc + endif + + ! Print CID settings + else + write(*,*) + write(*,'(11(''-''),(a),11(''-''))') ' CID settings ' + if (gas%IndAtom == 7 ) then + write(*,'('' Collision Gas : '',a,''2'')') trim(toSymbol(gas%IndAtom)) + else + write(*,'('' Collision Gas : '',a)') trim(toSymbol(gas%IndAtom)) + endif + + write(*,'('' E (LAB) : '',f7.2,'' eV'')') eimpact + + ! General run-type + if ( Fullauto) then + write(*,*) + write(*,'('' Activation Run - Type : '',(a) )') 'General' + write(*,'('' Gas Pressure (PGas) : '',f8.3,'' Pa'')') cell%PGas + write(*,'('' Gas Temp. (TGas) : '',f7.2,'' K'')') cell%TGas + write(*,'('' Cell length (lchamb) : '',f8.3,'' m'')' ) cell%lchamb + endif + + ! Forced -> only M+ Gas coll. + if ( MaxColl > 0 ) then + write(*,'('' Run - Type : '',(a) )') 'Forced' + if( verbose ) write(*,*) ' Collisions between M+ and Gas ' + write(*,'('' Maximum collisions : '', i2)') MaxColl + endif + + ! Forced -> collisions for runs (1,2,3) set (see main.f90) + if ( CollNo(1) > 0 ) then + write(*,'('' Run - Type : '',(a) )') 'Forced' + if( verbose ) write(*,*) ' ALL Collisions (incl. fgc) ' + write(*,'('' Total collisions 1 : '', i2)') CollNo(1) + endif + if ( CollNo(2) > 0 ) write(*,'('' Total collisions 2 : '', i2)') CollNo(2) + if ( CollNo(3) > 0 ) write(*,'('' Total collisions 3 : '', i2)') CollNo(3) + + ! Fragmentation -> set amount of fragmentations after it finishes + if ( CollSec(1) > 0 ) then + write(*,'('' Run - Type : '',(a) )') 'Fragmenting' + if( verbose ) write(*,*) ' Until max. framentations ' + write(*,'('' Maximum no. fragm. 1 : '', i2)') CollSec(1) + endif + if ( CollSec(2) > 0 ) write(*,'('' Maximum no. fragm. 2 : '', i2)') CollSec(2) + if ( CollSec(3) > 0 ) write(*,'('' Maximum no. fragm. 3 : '', i2)') CollSec(3) + + ! Thermal activation -> only scale temp. (comparable to EI run-rype) + if ( Temprun ) then + write(*,'('' Run - Type : '',(a) )') 'Thermal' + if( verbose ) write(*,*) ' Scale internal energy/temperature ' + if ( ESI > 0 )write(*,'('' Scaling to E(int) : '', f7.2, '' eV'')') ESI + if ( tempESI > 0 )write(*,'('' Scaling to Temp. : '', f7.2,'' K'')') tempESI + endif + + endif CHOSE +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + write(*,*) + + ! Give extra information + if ( verbose ) then + if (eTempin == -1 ) then + write(*,'('' eTemp : '',(a))') ' set automatically!' + else + write(*,'('' eTemp : '',f7.2, '' K'')') eTempin + endif + + write(*,'('' base eTemp : '',f7.2,'' K'')')betemp + write(*,'('' # ion tracks : '',i4 )')maxsec + write(*,'('' nfragexit : '',i4 )')nfragexit + write(*,'('' iseed : '',i4 )')iseed + endif + + write(*,'(44(''-''))') + write(*,'('' qc path '',a )')trim(path) + write(*,'(44(''-''))') + + ! Set xTB environment + if ( prog == 6 .or. prog == 7 .or. prog == 8 ) then + xtbhome='' + call getenv('XTBHOME',xtbhome) + if(xtbhome.eq.'') xtbhome='~/.XTBPARAM/' + i=len(trim(xtbhome)) + if(xtbhome(i:i).ne.'/') xtbhome(i+1:i+1)='/' + write(*,'('' xtbhome directory '',a)')trim(xtbhome) + write(*,'(44(''-''))') + endif + write(*,*) + + end subroutine info_main + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine info_sumup(ntraj, tstep, tmax, Tinit, trelax, eimp0, & + & ieeatm, iee_a, iee_b, eimpact, ESI, tempESI, FullAuto, & + & nfragexit, iprog, nuc, velo, mass) + + integer :: ntraj + integer :: iprog + integer :: edistri + integer :: nfragexit + integer,intent(in) :: nuc + integer :: io_log + + real(wp) :: tstep,tmax + real(wp) :: Tinit,trelax + real(wp) :: eimp0 + real(wp) :: iee_a,iee_b,ieeatm + real(wp) :: Eimpact + real(wp) :: ESI,tempESI + real(wp), intent(in) :: velo(3,nuc),mass(nuc) + real(wp) :: Ekin,Temp, E_int + + logical :: FullAuto + + character(len=20) :: line + character(len=20) :: line2 + + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*)'if this is not a restart (ie if you dont' + write(*,*)'want to improve statistics), delete !' + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*) + write(*,*)'re-call of important run parameters:' + write(*,*) + + call qcstring(prog,line,line2) + write(*,'('' QC Program : '',(a))') trim(line) + + ! print out extra information on SQM level or Basis/functional + write(*,'('' QC Level : '',(a))') trim(line2) + + if ( prog /= iprog ) then + call qcstring(iprog,line,line2) + if ( method == 2 .or. method == 4 ) then + write(*,'('' QC Prog. for EAs : '',a)')line + else + write(*,'('' QC Level for IPs : '',a)')line2 + endif + end if + write(*,*) + + write(*,'('' total traj. (ntraj) : '',i4 )')ntraj + write(*,'('' time steps (tstep) : '',f7.2,'' fs'')')tstep * autofs + write(*,'('' max. sim. time (tmax) : '',f7.2,'' ps'')')tmax/1000.0_wp + write(*,'('' Initial temp. (tinit) : '',f7.2,'' K'')')Tinit + + !write out informations +info: if ( method /= 3 .and. method /= 4 )then + + write(*,*) + write(*,'(12(''-''),(a),11(''-''))') ' EI settings ' + write(*,'('' E(e-impact) (eimp0) : '',f7.2,'' eV'')' )eimp0 * autoev + if (ieetemp > 0.0_wp ) write(*,'('' Iee-temp. (ieetemp) : '',f7.2,'' K/Eh'')')& + & ieetemp + write(*,'('' Iee/atom (ieeatm) : '',f7.2,'' eV/atom'')')ieeatm + write(*,'('' relax. time (trelax) : '',f7.2,'' fs'')' )trelax + if( verbose ) then + if ( edistri == 0 ) then + write(*,'('' G iee_a : '',f7.2,'' eV⁻¹'')')iee_a + write(*,'('' G iee_b : '',f7.2,'' eV'')')iee_b + endif + if ( edistri == 1 ) then + write(*,'('' P iee_a : '',f7.2,'' eV'')')iee_a + write(*,'('' P iee_b : '',f7.2,'' eV'')')iee_b + endif + endif + + ! Print CID settings + else + write(*,*) + write(*,'(11(''-''),(a),11(''-''))') ' CID settings ' + write(*,'('' Collision Gas : '',a2)') toSymbol(gas%IndAtom) + write(*,'('' E (LAB) : '',f7.2,'' eV'')') Eimpact + + ! General run-type + if ( Fullauto) then + write(*,*) + write(*,'('' Activation Run - Type : '',(a) )') 'General' + write(*,'('' Gas Pressure (PGas) : '',f8.3,'' Pa'')') cell%PGas + write(*,'('' Gas Temp. (TGas) : '',f7.2,'' K'')') cell%TGas + write(*,'('' Cell length (lchamb) : '',f8.3,'' m'')' ) cell%lchamb + endif + + write(*,*) + + call ekinet(nuc,velo,mass,ekin,temp) + E_int = (temp * (0.5 * 3 * nuc * kB)) * autoev + + write(*,*) + write(*,'('' internal Energy : '',F8.4,'' eV''a3)')E_int + if (ESI > 0) write(*,'('' Scaling to '',F8.4, '' eV'')')ESI + if (tempESI > 0) write(*,'('' Scaling to '',F8.4, '' K'')')tempESI + + endif info + + if (verbose) write(*,'('' nfragexit : '',i8 )')nfragexit + + + !open(file='qcxms.log',unit=io_log,status='old') + !! write into qcxms.log - no information I consider important till now + !if ( method /= 3 .and. method /= 4 ) then + ! write ( io_log, '(''prog '',a6) ' ) line + ! write ( io_log, '(''ntraj '',i8 )' ) ntraj + ! write ( io_log, '(''tstep (fs) '',f8.2)' ) tstep*autofs + ! write ( io_log, '(''eimp0 (eV) '',f8.2)' ) eimp0*autoev + ! write ( io_log, '(''ieeatm (eV) '',f8.2)' ) ieeatm + ! write ( io_log, '(''iee_a '',f8.2)' ) iee_a + ! write ( io_log, '(''iee_b '',f8.2)' ) iee_b + ! write ( io_log, '(''nfragexit '',i8 )' ) nfragexit + ! write ( io_log, '(''QC method: '',a)')line2 + ! !call version(2) + ! close ( io_log ) + !endif + + end subroutine info_sumup + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Write program strings + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine qcstring(iprog,line,line2) + + integer :: iprog + + character(len=20) :: line + character(len=20) :: line2 + character(len=30) :: basis(14),df(0:15) + character(len=20) :: lab + + basis(1) = 'SV' + basis(2) = 'SVx' + basis(3) = 'SV(P)' + basis(4) = 'SVP' + basis(5) = 'TZVP' + basis(6) = 'ma-def2-SVP' + basis(7) = 'ma-def2-TZVP' + basis(8) = 'ma-def2-TZVPP' + basis(9) = 'def2-SV(P)' + basis(10) = 'def2-SVP' + basis(11) = 'def2-TZVP' + basis(12) = 'def2-QZVP' + basis(13) = 'QZVP' + basis(14) = 'ma-def2-QZVP' + df (0) = 'PBE0' + df (1) = 'PBE38' + df (2) = 'PBE12' + df (3) = 'LDA12' + df (4) = 'M062X' + df (5) = 'PBE' + df (6) = 'B97D' + df (7) = 'B3LYP' + df (8) = 'PW6B95' + df (9) = 'B3PW91' + df (10) = 'BLYP' + df (11) = 'BP86' + df (12) = 'TPSS' + df (13) = 'REVPBE' + df (14) = 'PBEh-3c' + df (15) = 'BHLYP' + + line = '' + line2 = '' + lab = '' + + ! D3 + if ( a2 > 0 ) lab = '-D3' + + !DFTB + if (iprog == 0 ) line = 'DFTB' + + ! MOPAC + if (iprog == 1 ) then + line = 'MOPAC' + if ( ihamilt == 1 ) line2 = 'AM1' + if ( ihamilt == 2 ) line2 = 'PM3' + if ( ihamilt == 3 ) line2 = 'RM1' + if ( ihamilt == 4 ) line2 = 'PM6' + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! TURBOMOLE + if (iprog == 2 ) line = 'TURBOMOLE' + + ! ORCA + if (iprog == 3 ) line = 'ORCA' + + ! DFT functionals and basis output + if ( iprog == 2 .or. iprog == 3 ) then + write(line2,'(a,''/'',a)')trim(df(func)),trim(basis(bas)) + endif + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! MSINDO + if (iprog == 4 ) then + line = 'MSINDO' + line2 = 'NDDO' + endif + + ! MNDO + if (iprog == 5 ) then + line = 'MNDO' + if ( ihamilt == 1 ) line2 = 'AM1' + if ( ihamilt == 2 ) line2 = 'PM3' + if ( ihamilt == 6 ) line2 = 'OM2' + if ( ihamilt == 8 ) line2 = 'OM3' + if ( ihamilt == 10 ) line2 = 'MNDO/d' + endif + + ! XTB + if (iprog == 6 ) line = '(CALL) XTB' + if (iprog == 7 .or. iprog == 8 ) then + line = 'xTB' + if ( iprog == 7 ) line2 = 'GFN1-xTB' + if ( iprog == 8 ) line2 = 'GFN2-xTB' + endif + + if ( ihamilt /= 0) write(line2,'(2a)')trim(line2),trim(lab) + + + end subroutine qcstring + +end module qcxms_info diff --git a/src/iniqm.f90 b/src/iniqm.f90 new file mode 100644 index 0000000..bc645e2 --- /dev/null +++ b/src/iniqm.f90 @@ -0,0 +1,458 @@ +module qcxms_iniqm + use common1 + use dftd4, only: gam, gam3 + use newcommon + use qcxms_tblite, only: get_xtb_egrad, gfn1_xtb, gfn2_xtb, ipea1_xtb + use qcxms_use_mndo, only: mndoout, mndograd + use qcxms_use_msindo, only: getmsindograd + use qcxms_use_orca, only: orcaout, rdorcagrad, rdorcaen + use qcxms_use_turbomole, only: initm, rdtmgrad, wrcoord, setfermi, rdtmenergy + use qcxms_utility, only: getspin, qccall + use xtb_mctc_accuracy, only: wp + implicit none + + + contains + + function get_core_e(iat) result (ncore) + integer :: iat, ncore + + if(iat <= 2)then + ncore=0 + elseif(iat <= 10)then + ncore=2 + elseif(iat <= 18)then + ncore=10 + elseif(iat <= 29)then !zn + ncore=18 + elseif(iat <= 36)then + ncore=28 + elseif(iat <= 47)then + ncore=36 + elseif(iat <= 54)then + ncore=46 + elseif(iat <= 71)then + ncore=54 + elseif(iat <= 79)then + ncore=68 + elseif(iat <= 86)then + ncore=78 + endif + end function get_core_e + + subroutine electrons_amount(nat, iat, chrg, nel, nb, z) + + integer, intent(in) :: nat, iat(nat), chrg + integer, intent(out) :: nel, nb + integer :: i + real(wp) :: z(nat) + + + ! Set z as valence electrons + do i=1,nat + z(i) = iat(i) - get_core_e( iat(i) ) + enddo + + nel = idint(sum(z)) + nel=nel-chrg + + nb = nel/2 !nb= half the electrons, for uneven e- + + end subroutine electrons_amount + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine iniqm(nat,xyz,iat,chrg,spin,etemp,edum,ok,ECP) + + !!! GCP !!! + + integer :: nat,iat(nat),chrg,spin + integer :: idum,jdum + integer :: stat + + real(wp) :: xyz(3,nat),etemp,edum + real(wp) :: grad(3,nat),dum(nat),dum2(nat),ec,disp + real(wp) :: d3a1,d3a2,d3s8,d3atm + real(wp) :: cn(nat),dcn(3,nat,nat) + + logical :: ok + logical :: ECP + + character(len=20) :: atmp + + external :: system + + stat=0 + edum=0 + + ! save info + jdum=spin + call getspin(nat,iat,chrg,idum) + ! sym breaking ini of S=0 but not for dftb+ and only in a + ! frag run (ok=.false.) + if(.not.ok.and.idum == 1.and.chrg == 1.and.prog > 0)then + spin=3 + endif + + ec=0 + disp=0 + grad =0 + + write(*,*) + + ! DFTB+ + if(prog == 0)then + write(*,*)'initializing dftb+ ...' + call system('rm -f charges.bin') + call dftbout(nat,xyz,iat,chrg,spin,.false.,etemp,1.d-5) + call qccall(0,'job.last') + call dftbenergy(edum) + ! one more attempt with different diis settings and etemp>0 + if(abs(edum) < 1.d-10)then + call dftbout(nat,xyz,iat,chrg,spin,.false.,5000.d0,1.d-3) + call qccall(0,'job.last') + call dftbenergy(edum) + endif + call system('rm -f band.out dftb_*in.hsd tmp-broyden*') + endif + + ! MOPAC + if(prog == 1)then + write(*,*)'initializing MOPAC ...' + call getmopgrad(nat,iat,xyz,grad,chrg,etemp,.true.,& + edum,dum,dum2) + endif + + ! TURBOMOLE + if(prog == 2)then + call wrcoord(nat,xyz,iat) + write(*,*)'initializing TM ...' + call system('rm -f control gradient energy') + call initm(nat,iat,chrg,spin) + if(etemp > 0) call setfermi(etemp) + call system('kdg scfdump') + call qccall(2,'job.last') + call rdtmenergy('energy',edum) + endif + + ! ORCA + if(prog == 3)then + write(*,*)'initializing ORCA ...' + call system('rm -f ORCA.INPUT.gbw') + call orcaout(nat,xyz,iat,chrg,spin,etemp,.false.,ECP) + call qccall(3,'job.last') + call rdorcagrad('job.last',nat,grad,dum,dum2,edum) + call system('rm -f ORCA.INPUT.prop') + endif + + ! MSINDO + if(prog == 4)then + write(*,*)'initializing MSINDO ...' + call getmsindograd(.true.,nat,iat,chrg,spin,xyz,& + &etemp,14,grad,edum,dum,dum2) + call system('rm -f fort.*') + endif + + ! MNDO + if(prog == 5)then + write(*,*)'initializing MNDO99 ...' + call system('rm -f fort.11 fort.15') + call mndoout(nat,xyz,iat,chrg,spin,etemp,4,10) + call qccall(5,'job.last') + call mndograd('job.last',nat,grad,dum,dum2,edum) + ! two more attempts with different diis settings and etemp>0 + if(abs(edum) < 1.d-10)then + call mndoout(nat,xyz,iat,chrg,spin,15000.d0,4,20) + call qccall(5,'job.last') + call mndograd('job.last',nat,grad,dum,dum2,edum) + endif + if(abs(edum) < 1.d-10)then + call mndoout(nat,xyz,iat,chrg,spin,20000.d0,4,2) + call qccall(5,'job.last') + call mndograd('job.last',nat,grad,dum,dum2,edum) + endif + call system('rm -f fort.15 fort.11') + endif + + + ! Call-xTB + if(prog == 6)then + write(*,*)'initializing (call) XTB ...' + ! idum=spin + call callxtb(nat,xyz,iat,chrg,idum,etemp,edum,grad,dum,dum2) + endif + + ! GFN1-xTB + if(prog == 7)then + write(*,*)'initializing GFN1-xTB ...' + call get_xtb_egrad(iat, xyz, chrg, idum, gfn1_xtb, etemp, & + & "xtb.last", dum, edum, grad, stat, .false.) + endif + + ! GFN2-xTB + if(prog == 8)then + write(*,*)'initializing GFN2-xTB ...' + call get_xtb_egrad(iat, xyz, chrg, idum, gfn2_xtb, etemp, & + & "xtb.last", dum, edum, grad, stat, .false.) + endif + + + + ! Do counter-poise correction + if(gcp)then + write(*,*)'initializing gCP ...' + if(bas == 1)atmp='dft/sv' + if(bas == 2)atmp='dft/svx' + if(bas == 3.or.bas == 9)atmp='dft/sv(p)' + if(bas == 4.or.bas == 10)atmp='dft/svp' + if(bas <= 4)call calcgcp(nat,iat,xyz,.false.,atmp,ec,grad) + endif + + if(abs(edum) > 1.d-10)then + edum = edum + ec + ! D3 is built into xtb, orca, tm and should not be double counted! + if(prog /= 7 .and. prog /= 6 .and. prog /= 3 .and. prog /= 2 .and. prog /= 8)then + call gdisp(nat,iat,xyz,d3a1,d3a2,d3s8,d3atm,disp,grad,cn,dcn,.false.) + ! call gdispxtb(nat,xyz,iat,.true.,grad,ec) + edum = edum + disp + endif + + + ok=stat==0 + if (ok) & + write(*,*)'initialization successful!' + write(*,'('' energy = '',F14.5)')edum + write(*,'('' charge = '',I14 )')chrg + write(*,'('' mult = '',I14 )')idum + write(*,'('' etemp = '',F14.1)')etemp + if(idum == 1.and.chrg == 1.and.prog > 0)write(*,*)'initializing S=0 state using HS-UHF.' + else + write(*,*) 'QM code initialization failure' + ok=.false. + endif + + spin=jdum + + end subroutine iniqm + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! compute energies only as used in fragment IP calc + subroutine eqm(prog,nat,xyz,iat,chrg,dumspin,etemp,newcalc,iok, & + energy,nel,nb,ECP,spec_calc) + + integer :: prog,nat,iat(nat),chrg + integer :: iok + integer :: spin + integer :: dumspin + integer :: nb + integer :: nel + + real(wp) :: xyz(3,nat),energy,etemp + real(wp) :: gradient(3,nat),qat(nat),dum2(nat) + real(wp) :: z(nat) + + logical :: newcalc, spec_calc + logical :: ECP + + integer :: stat + character(len=:), allocatable :: output_name + + external :: system + + call electrons_amount(nat, iat, chrg, nel, nb, z) + + ! spec.f and regular IP/EA evaluations will use this input option + ! where the algorithm assigns the spin automatically + ! However, because metals need to vary the spin, it needs to be an + ! input variable as well. + ! NOTE: IF SPIN IS INPUT VARIABLE IT SHOULD COME IN AS MULTIPLICITY? + + if(dumspin == -1)then + call getspin(nat,iat,chrg,spin) + else + spin = dumspin + endif + stat=0 + energy=0 + ! no electrons + ! we do not want this for XTB since proton has 0.2 Ha energy in XTB + if(prog /= 7.and. prog /= 6.and. prog /= 8)then + if(spin < 1) then + energy=1.d-6 + iok=iok+1 + return + endif + endif + + gradient=0 + + ! DFTB+ + if(prog == 0)then + call system('rm -f charges.bin') + call dftbout(nat,xyz,iat,chrg,spin,.false.,etemp,1.d-5) + if(chrg == 0)then + call qccall(0,'neutral.out') + else + call system(0,'ion.out') + endif + call dftbenergy(energy) + endif + + ! MOPAC + if(prog == 1)then + call getmopgrad(nat,iat,xyz,gradient,chrg,etemp, & + .true.,energy,qat,dum2) + endif + + ! TURBOMOLE + if(prog == 2)then + call system('rm -f control gradient energy') + call wrcoord(nat,xyz,iat) + + if(chrg == 0)then + call initm(nat,iat,chrg,spin) + if(etemp > 0) call setfermi(etemp) + call system('kdg scfdump') + call qccall(2,'neutral.out') + call system('cp energy energy.neutral') + call system('cp gradient gradient.neutral') + call rdtmenergy('energy.neutral',energy) + else + call initm(nat,iat,chrg,spin) + if(etemp > 0) call setfermi(etemp) + call system('kdg scfdump') + call qccall(2,'ion.out') + call system('cp energy energy.ion') + call system('cp gradient gradient.ion') + call rdtmenergy('energy.ion',energy) + endif + endif + + ! ORCA + if(prog == 3)then + if(newcalc) call system('rm -f ORCA.INPUT.gbw') + call orcaout(nat,xyz,iat,chrg,spin,etemp,.false.,ECP) + if(chrg == 0)then + call qccall(3,'neutral.out') + call rdorcaen('neutral.out',energy) + else + call qccall(3,'ion.out') + call rdorcaen('ion.out',energy) + endif + if(abs(energy) < 1.d-10)then + if(chrg == 0)then + call qccall(3,'neutral.out') + call rdorcaen('neutral.out',energy) + else + call qccall(3,'ion.out') + call rdorcaen('ion.out',energy) + endif + endif + endif + + ! MSINDO + if(prog == 4)then + call getmsindograd(.true.,nat,iat,chrg,spin,xyz,etemp,14, & + gradient,energy,qat,dum2) + call system('rm -f fort.*') + endif + + ! MNDO + if(prog == 5)then + call system('rm fort.11 fort.15') + call mndoout(nat,xyz,iat,chrg,spin,etemp,4,10) + if(chrg == 0)then + call qccall(5,'neutral.out') + call mndograd('neutral.out',nat,gradient,qat,dum2,energy) + else + call qccall(5,'ion.out') + call mndograd('ion.out',nat,gradient,qat,dum2,energy) + endif + endif + + + ! Call-xTB + if (prog == 6) then + call callxtb(nat,xyz,iat,chrg,spin,etemp,energy,gradient,qat,dum2) + write(*,*) + if(chrg == 0)then + call system('mv xtb.last neutral.out') + else + call system('mv xtb.last ion.out') + endif + end if + + ! GFN1-xTB + if (prog == 7) then + if (chrg == 0) then + output_name = "neutral.out" + else + output_name = "ion.out" + end if + if(nel == 0)then + call eself(nat,iat,z,energy) + qat = 0.0_wp + else + call get_xtb_egrad(iat, xyz, chrg, spin, ipea1_xtb, etemp, & + & output_name, qat, energy, gradient, stat, spec_calc) + end if + end if + + ! GFN2-xTB + if (prog == 8) then + if (chrg == 0) then + output_name = "neutral.out" + else + output_name = "ion.out" + end if + if (nel == 0) then + call eself(nat,iat,z,energy) + qat = 0.0_wp + else + call get_xtb_egrad(iat, xyz, chrg, spin, gfn2_xtb, etemp, & + & output_name, qat, energy, gradient, stat, spec_calc) + if (stat /= 0) then + error stop "[Fatal] Calculation in tblite library failed" + end if + end if + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + if (abs(energy) < 1.d-10 .or. stat/=0) then + write(*,*)'QM code failure' + write(*,*)'prog = ',prog + write(*,*)'charge = ',chrg + write(*,*)'mult = ',spin + else + iok=iok+1 + endif + + end subroutine eqm + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine eself(n,at,z,edum) + + integer :: n,at(n) + integer :: i,ii + + real(wp) :: z(n) + real(wp) :: e + real(wp), intent(out) :: edum + + edum=0.0d0 + e=0 + do i=1,n + ii = at(i) + e = e + 0.5_wp * z(i)**2 * gam(ii) + z(i)**3 * gam3(ii) / 3.0_wp + enddo + + ! write(*,*)'NO ELECTRONS!' + ! write(*,'(''molecular/atomic self energy :'',F10.6)') e + edum = e + ! call wren(e) + + end + +end module qcxms_iniqm diff --git a/src/input.f90 b/src/input.f90 new file mode 100644 index 0000000..d934fbc --- /dev/null +++ b/src/input.f90 @@ -0,0 +1,1007 @@ +subroutine input(tstep,tmax,ntraj,iseed,etemp,Tinit, & + iee_a,iee_b,eimp0,eimpw,fimp,iprog,trelax,hacc,nfragexit,maxsec, & + edistri,btf,ieeatm, & + scanI,lowerbound,upperbound,metal3d,ELAB,eExact,ECP,unity,noecp,nometal, & + vScale,CollNo,CollSec,CollAuto,ConstVelo, & + minmass,simMD,convetemp,set_coll,MaxColl,FullAuto, & + MinPot,ESI,tempESI,No_ESI,NoScale) +! use gbobc, only: lgbsa + use readcommon + use cidcommon + use common1 + use newcommon + use print_output, only: qcstring + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + integer :: iprog + integer :: ntraj + integer :: iseed + integer :: nfragexit + integer :: maxsec + integer :: edistri + integer :: scanI + integer :: nn,i,j + integer :: io_in + integer :: error + + real(wp) :: tstep + real(wp) :: tmax + real(wp) :: etemp + real(wp) :: Tinit + real(wp) :: eimp0 + real(wp) :: eimpw + real(wp) :: fimp + real(wp) :: iee_a,iee_b + real(wp) :: ieeatm + real(wp) :: trelax + real(wp) :: hacc + real(wp) :: btf + real(wp) :: xx(10),axi + real(wp) :: lowerbound + real(wp) :: upperbound + + + interface + function to_upper(strIn) result(strOut) + implicit none + character(len=*), intent(in) :: strIn + character(len=len(strIn)) :: strOut + end function + end interface + + logical :: ex + logical :: metal3d,ECP + logical :: unity + logical :: noecp,nometal + logical :: Plasma + ! logical gbsa + + !----------------------------------- + !----- CID related parameters ------ + + integer :: CollNo(3) + integer :: CollSec(3) + integer :: minmass + integer :: simMD + integer :: convetemp + integer :: set_coll + integer :: MaxColl + + real(wp) :: ELAB,vScale,ESI,tempESI + real(wp) :: PGas,TGas,lchamb + real(wp) :: MinPot + + logical :: CollAuto + logical :: FullAuto + logical :: ConstVelo + logical :: No_ESI + logical :: NoScale + logical :: eExact + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!! DEFAULTS: !!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + !!! + ! set defaults to 0 + + !!! + ! method = 0 [EI], = 1 [CSC], = 2[DEA] , = 3 [CID] + method = 0 + ! SQM hamiltonians + ihamilt = 0 + ! basis: SV(P) + bas = 3 + ! func (default: PBE0) + func = 0 + + ! prog: 0=dftb, 1=mopac, 2=TM, 3=orca, 4=msindo, 5=mndo99, 6=callxtb, 7=xtb, 8=xtb2 + ! default: GFN2-XTB + prog = 8 ! GFN2-xTB + gfnver = 3 + + ! which prog for IP: GFN2-xTB + iprog = 8 + + ! Calculate MO spectrum with XTB (default = True) + ! IF =False then use ORCA + XTBMO=.True. + + + ! MD time step in fs (0.5-1 fs) + tstep = 0.5_wp + ! length of production runs in ps + tmax = 5 + ! # of frag traject + ntraj = -1 + ! rand ini + iseed = 42 + ! electronic temperature (Fermi smearing) and used for IP/Boltzmann + ! -1 means automatic + etemp = -1 + ! neutral MD temperature + Tinit = 500 + + !!! !!!! + !!! QC Settings !!!! + !!! !!!! + ! gcp for DFT + gcp = .False. + ! conventional integral vs direct [in orca only] + noconv = .false. + ! slowconv for convergence issues [in orca only] + slowconv = .false. + ! gridsize + grid = 2 + ! DFTB3 + hhmod = .true. + tbcorr = .false. + ! tunneling correction + tun = .false. + ! dftb corr pot + cab = 0 + alpc = 1.5 + ! D3 parameter + a1 = 0 + s8 = 0 + a2 = 0 + axi=-1 + ! default parameters for scan + scanI = 0 + lowerbound = 0.0d0 + upperbound = 20.0d0 + ! if metal3d then check for spin multiplicites in IP calculations + metal3d = .false. + ! ECP + ECP = .false. + + ! Do not allow checking for ECP or Metals (DEFAULT=FALSE) + noecp = .False. + nometal = .False. + ! Print out neutrals as well (default: no) + Plasma = .False. + ! GBSA +! lgbsa=.false. + ! memory for QC prog in Mb, input in Gb + qcmem = 5000 + + !!! !!!! + !!!!!!! EI !!!!!!! + !!! !!!! + ! 70 eV standard impact + eimp0 =70.0_wp + ! width (rel) + eimpw =0.10_wp + ! average IEE per atom (eV) + ieeatm=0.6_wp + ! relate IEE to eTemp in SCF + ieetemp=0.0_wp + ! automatically det. + iee_a=-99 + iee_b=-99 + ! scaling factor for Boltzmann/IP temp. + btf = 1.0_wp + ! scaling of comuted impact energy for fragmentation + fimp = 1.0_wp + ! special H atom acceleration factor + hacc = 3.0_wp + ! poisson IEE distribution =1 (=0 Gauss) + edistri = 1 + ! average heating time per eV Egap + trelax = 2000.0_wp + ! how many secondary runs + 1 max? + maxsec = 7 + ! exit when nfragexit fragments are produced + nfragexit = 3 + ! unity scaling + unity = .False. + + !!! !!!! + !!!!!! CID !!!!!!! + !!! !!!! + ELAB = 40.0_wp ! The lab. energy frame + gas%Iatom = 0 ! Index of collision atom + + !!! !!! + ! Different run types ! + + !--- The automated run-types (see paper) --- ! + + ! 1) Forced activation run-type + CollAuto = .False. ! Coll. until Fragmentation + set_coll = 10 ! set_coll max. collisions + + ! 2) General activation run-type using coll. cell parameters + FullAuto = .False. + cell%TGas = 300.0 ! (K) Temperatur of Gas + cell%PGas = 0.132 ! (Pa = 1mTorr) Pressure of Gas + cell%lchamb = 0.125 ! (m = 12,5 cm) coll. cell. length + + ! 3) Thermal activation run-type + TempRun = .False. + tempESI = 0.0_wp ! Temperature for scaling + ESI = 0.0_wp ! Internal E for scaling (also pre-MD) + + !----------------------------------------------------------------------! + ! More control / different run-types + ! NO CollAuto or FullAuto or Temprun + MaxColl = 0 ! Max coll. -> only M+ + Gas (no fgc) + + ! Max overall coll. -> all coll. (fgc) + CollNo(1) = 0 ! 3 Values can be set, that determine how many + CollNo(2) = 0 ! runs undergo how many coll. (see below) + CollNo(3) = 0 + + ! Number of fragmentations until stop + CollSec(1) = 0 ! 3 Values can be set, that determine how many + CollSec(2) = 0 ! runs stop after CollSec fragm. (see below) + CollSec(3) = 0 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Extra settings + eExact = .False. ! switch off ELAB velocity scaling (exact velocities) + minmass = 45 ! set resolution (lower masses are cut) + simMD = 8000 ! = 8 ps; Mean-free-path steps + No_ESI = .false. ! Don't do pre-scaling of int. Energy (if true) + NoScale = .false. ! no distributing ESI energy (if true) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + !!! !!! + ! Experimental stuff ! + + ConstVelo = .False. ! scale to const. velo after collision + MinPot = 0 ! velocity scaling as well + vScale = 0.00 ! velocity scaling as well + convetemp = 0 ! convergence temp for strange GS + + + !-------------------------------------------------------------- + !- Read the qcxms.in file or create it when not existent - + !-------------------------------------------------------------- + + inquire(file='qcxms.in',exist=ex) + ! create dummy for copy + if(.not.ex)then + open(file='qcxms.in', newunit = io_in, status='new') + write(io_in,'(''# EMPTY INPUT FILE'')') + close(io_in) + else + write(*,*) 'changed by input:' + open ( file='qcxms.in', newunit = io_in, status = 'old' , iostat = error) + if ( error > 0 ) stop '!!! error while opening qcxms.in !!!' + + ! Read line-by-line + do + read(io_in, '(a)', iostat = iocheck)line + + ! Check for errors in the input + if (iocheck>0)then !Fail + write(*,*) 'Something is wrong in the input. Exiting...' + stop + + ! End-of-file + elseif (iocheck<0)then !EOF + exit + + ! Read the file + else + write(*,'(''>'',a)') line + + ! USE TO_UPPER TO MAKE THE STRING CAPITALIZED + line = to_upper(line) + ! TRIM THE LINE + line = trim(line) + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! METHODS + if(line == 'EI') method=0 + if(line == 'CSC') method=1 + if(line == 'DEA') method=2 + if(line == 'CID')then + method=3 + gas%Iatom = 3 !Argon + endif + if(line == 'NCID')then + method=4 + gas%Iatom = 3 !Argon + endif + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! PROGRAMS + + ! DFTB + if(line == 'DFTB') prog=0 + + ! MOPAC + if(line == 'MOPAC') then + prog=1 + ihamilt = 4 + endif + + ! TURBOMOLE + if(line == 'TMOL' .or. & + line == 'TURBOMOLE')then + prog = 2 + iprog = 2 + endif + + ! ORCA + if(line == 'ORCA')then + prog = 3 + iprog = 3 + endif + + ! MSINDO + if(line == 'MSINDO') prog=4 + + ! MNDO + if(line == 'MNDO' .or. & + line == 'MNDO99') then + prog=5 + iprog=5 + ihamilt = 8 + endif + + ! Call upon XTB (OLD, not used anymore) + if(line == 'CALL_XTB') prog=6 + + ! GFN1-xTB + if(line == 'XTB') then + prog=7 + gfnver =1 + iprog =7 !calculate IP with XTB + endif + + ! GFN2-xTB with D3-Disp + if(line == 'XTB2 D3') then + prog=8 + gfnver=2 !Use D3-Method + iprog=7 !calculate IP with IPEA + endif + + ! GFN2-xTB with D4-Disp + if(line == 'XTB2') then + prog=8 + gfnver=3 !Use D4-Method + iprog=8 !calculate IP with XTB2 + endif + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! MO SPECTRUM - only two options [XTB/ORCA] + if ( line == 'MO-XTB') XTBMO=.True. + if ( line == 'MO-ORCA') XTBMO=.False. + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! IP CALCULATIONS + if ( line == 'IP-MOPAC') iprog=1 + if ( line == 'IP-MNDO') iprog=5 !OM2 standard + if ( line == 'IP-XTB') iprog=7 !Use XTB + if ( line == 'IP-XTB2') iprog=8 !Use XTB2 (default) + if ( line == 'IP-ORCA') iprog=3 + if ( line == 'IP-TMOL') iprog=2 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! SEMI-EMPIRCAL HAMILTONIANS + if ( line == 'AM1') ihamilt=1 + if ( line == 'PM3') ihamilt=2 + if ( line == 'RM1') ihamilt=3 + if ( line == 'PM6') ihamilt=4 + if ( line == 'OM2') ihamilt=6 + if ( line == 'OM3') ihamilt=8 + if ( line == 'MNDOD') ihamilt=10 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! BASIS SET FOR ORCA/TMOL + ! Ahlrichs ! + if ( line == 'SV') bas=1 + if ( line == 'SVX') bas=2 + if ( line == 'SV(P)') bas=3 + if ( line == 'SVP') bas=4 + if ( line == 'TZVP') bas=5 + if ( line == 'QZVP') bas=13 + !def2-Ahlrichs + if ( line == 'DEF2-SV(P)') bas=9 !not available + if ( line == 'DEF2-SVP') bas=10 + if ( line == 'DEF2-TZVP') bas=11 + if ( line == 'DEF2-QZVP') bas=12 + !Minimally augmented (MA) Ahlrichs [THIS IS NOT AVAILABLE FOR TMOL] + if ( line == 'MA-DEF2-SVP') bas=6 + if ( line == 'MA-DEF2-TZVP') bas=7 + if ( line == 'MA-DEF2-TZVPP')bas=8 + if ( line == 'MA-DEF2-QZVP') bas=14 + !XC-Functionals + if ( line == 'PBE0') func=0 + if ( line == 'PBE38') func=1 + if ( line == 'PBE12') func=2 + if ( line == 'LDA12') func=3 + if ( line == 'M062X') func=4 + if ( line == 'PBE') func=5 + if ( line == 'B97D') func=6 + if ( line == 'B3LYP') func=7 !there was a comment saying this is only for orca, is this true? + if ( line == 'PW6B95') func=8 + if ( line == 'B3PW91') func=9 + if ( line == 'BLYP') func=10 + if ( line == 'BP86') func=11 + if ( line == 'TPSS') func=12 + if ( line == 'REVPBE') func=13 + if ( line == 'PBEH3C') func=14 + !func=14 (according to orca.f) is supposed to be PBEh-3c ASK CHRISTOPH! + if ( line == 'BHLYP') func=15 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! DFTB3 + if( line == 'NO-HHMOD') hhmod=.False. + if( line == 'TBCORR') tbcorr=.True. + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! MISC Logicals + if ( line == 'TUN') tun=.true. !TUNNELING EFFECTS + if ( line == 'GCP') gcp=.true. !USE GCP + if ( line == 'NO-GCP') gcp=.False. !DO NOT USE GCP + if ( line == 'ECP') ECP=.true. !USE ECP (FOR ORCA/TMOL ONLY) + if ( line == 'NOCONV') noconv=.true. !USE NOCONV (FOR ORCA) + if ( line == 'SLOWCONV') slowconv=.true. !USE SLOWCONV ( FOR ORCA) + if ( line == 'UNITY') unity=.true. !USE UNITY VELOCITY SCALING + if ( line == 'NO-ECP') noecp=.true. !Do not check for ECP + if ( line == 'NO-METAL') nometal=.true. !Do not check for metal + if ( line == 'PLASMA') Plasma = .True. ! switch off ESI energy distribution + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !! CID Logicals + if ( line == 'COLLAUTO') CollAuto = .True. ! 'forced activation' mode + if ( line == 'FULLAUTO') then ! 'general activation' mode + FullAuto = .True. + CollAuto = .True. + endif + if ( line == 'EEXACT') eExact = .True. ! switch off CE distribution + if ( line == 'CONSTVELO') ConstVelo = .True.! constant velo after collision + if ( line == 'NOESI') No_ESI = .True. ! switch off auto ESI + if ( line == 'NOSCALE') NoScale = .True. ! switch off ESI energy distribution + + + ! CID Atoms !change to right iat etc. + + if(line == 'IATOM HE') then + gas%Iatom = 1 ! Helium + gas%IndAtom = 2 ! 10 is Neon + gas%mIatom = 4.002 * amutoau !mass of atom + gas%rIatom = 2.64560263 ! bohr vdw-radius of the atom + endif + + !ATOM = Neon + if(line == 'IATOM NE') then + gas%Iatom = 2 ! Helium + gas%IndAtom = 10 ! 10 is Neon + gas%mIatom = 20.18 * amutoau !mass of atom + gas%rIatom = 2.91016289 ! bohr vdw-radius of the atom + endif + + !ATOM = Argon <== DEFAULT + if(line == 'IATOM '.or. line == 'IATOM AR'.or. gas%Iatom == 3)then + gas%Iatom = 3 ! default = Argon + gas%IndAtom = 18 ! 18 is Argon (index of atom) + gas%mIatom = 39.948 * amutoau ! mass of index atom + gas%rIatom = 3.55266638 ! bohr vdw-radius of the atom + endif + + !ATOM = Krypton + if(line == 'IATOM KR')then + gas%Iatom = 4 ! Krypton + gas%IndAtom = 36 ! 36 is Krypton + gas%mIatom = 83.798 * amutoau ! mass of atom + gas%rIatom = 3.81722665 ! bohr vdw-radius of the atom + endif + + !ATOM = Xenon + if(line == 'IATOM XE')then + gas%Iatom = 5 ! Xenon + gas%IndAtom = 54 ! 54 is Xenon + gas%mIatom = 131.29 * amutoau ! mass of atom + gas%rIatom = 4.081786915 ! bohr vdw-radius of the atom + endif + + !ATOMS = Nitrogen(x2) + if(line == 'IATOM N2')then + gas%Iatom = 6 ! Nitrogen + gas%IndAtom = 7 ! 7 is Nitrogen. + gas%mIatom = 14.007 * amutoau ! mass of atom + ! gas%rIatom = 1.341698476 * 2 ! bohr cov-radius of the molecule -> must be fixed for real radius! + gas%rIatom = 3.64 ! bohr kinetic-radius of the molecule !fast fix + endif + + !DUMMY + if(line == 'IATOM DUM')then + gas%Iatom = 0 + gas%IndAtom = 0 + gas%mIatom = 0 + gas%rIatom = 0 + endif + + + ! GBSA (solvation model...most prob unimportant for CID) + ! if(index(line,'GBSA') /= 0)then + ! lgbsa = .true. + ! solvent='h2o' ! standard H2O, rest not implemented + ! if(index(atmp,'-') == 0.and.atmp(1:1) /= ' ')then + ! solvent=line(i+1) + ! endif + ! endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! START READING ACTUAL SIMULATION VALUES + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! TIMESTEP + if(index(line,'TSTEP') /= 0)then + call readl(line,xx,nn) + tstep=xx(1) + endif + ! MAX SIM. TIME + if(index(line,'TMAX' ) /= 0)then + call readl(line,xx,nn) + tmax=int(xx(1)) + endif + ! INITIAL TEMP + if(index(line,'TINIT') /= 0)then + call readl(line,xx,nn) + Tinit=xx(1) + endif + ! NUMBER OF TRAJ. + if(index(line,'NTRAJ') /= 0)then + call readl(line,xx,nn) + ntraj=int(xx(1)) + endif + ! NUMBER OF FRAGMENTS FOR EXIT + if(index(line,'NFRAGEXIT') /= 0)then + call readl(line,xx,nn) + nfragexit=int(xx(1)) + endif + ! MAX. NUMBER OF CASCADING RUNS + if(index(line,'MAXSEC') /= 0)then + call readl(line,xx,nn) + maxsec=int(xx(1)) + endif + ! SEED FOR RANDOM NO. GENERATOR + if(index(line,'ISEED') /= 0)then + call readl(line,xx,nn) + iseed=int(xx(1)) + endif + ! HYDROGEN (additional) VELOCITY ACC. + if(index(line,'HACC' ) /= 0)then + call readl(line,xx,nn) + hacc=xx(1) + endif + ! AMOUNT OF EXACT EXCHANGE + if(index(line,'FOCK' ) /= 0)then + call readl(line,xx,nn) + axi=xx(1) + endif + ! MEMORY + if(index(line,'MEM' ) /= 0)then + call readl(line,xx,nn) + qcmem=int(1000*xx(1)) + endif + ! ELECTRONIC TEMP. (Fermi Smearing) in prod runs + if(index(line,'ETEMP') /= 0)then + call readl(line,xx,nn) + if(nn.gt.0) etemp=xx(1) + endif + ! set etemp in equilibration MD + if(index(line,'CONVETEMP') /= 0)then + call readl(line,xx,nn) + convetemp=xx(1) + endif + + ! SCAN FUNCTION + if(index(line,'SCANI' ) /= 0)scanI = 1 + if(index(line,'UPPER') /= 0)then + call readl(line,xx,nn) + upperbound=xx(1) + endif + if(index(line,'LOWER') /= 0)then + call readl(line,xx,nn) + lowerbound=xx(1) + endif + ! Boltzmann factor/weight + if(index(line,'BTF') /= 0)then + call readl(line,xx,nn) + btf=xx(1) + endif + + ! --------------------------------------------------------------- + !!! EI PARAMETERS !!! + ! --------------------------------------------------------------- + + ! ELECTRON IMPACT ENERGY + if(index(line,'EIMP0') /= 0)then + call readl(line,xx,nn) + eimp0=xx(2) + endif + ! SCALING FACTOR FOR IMPACT ENERGY + if(index(line,'FIMP' ) /= 0)then + call readl(line,xx,nn) + fimp=xx(1) + endif + ! RELAXATION TIME + if(index(line,'TRLEAX' ) /= 0)then + call readl(line,xx,nn) + trelax=xx(1) + endif + + ! IEE settings ! + if(index(line,'IEEATM') /= 0.or.index(line,'IEEBND') /= 0)then !IEE PER ATOM + call readl(line,xx,nn) + ieeatm=xx(1) + endif + ! POISSON OR GAUSSIAN DISTRI. ! + if(index(line,'POISSON') /= 0) then + edistri=1 + iee_a=0.2 + iee_b=1. + call readl(line,xx,nn) + if(nn == 2)then + iee_a=xx(1) + iee_b=xx(2) + endif + endif + if(index(line,'GAUSS') /= 0) then + edistri=0 + iee_a=0.2 + iee_b=0.5 + call readl(line,xx,nn) + if(nn == 2)then + iee_a=xx(1) + iee_b=xx(2) + endif + endif + ! IEETEMP + if(index(line,'IEETEMP' ) /= 0)then + call readl(line,xx,nn) + ieetemp=xx(1) + endif + ! --------------------------------------------------------------- + !!! CID PARAMETERS !!! + ! --------------------------------------------------------------- + ! Collision energy (eImpact) + if(index(line,'ELAB') /= 0)then + call readl(line,xx,nn) + ELAB=xx(1) + endif + ! Set a maximum number collisions till fragmentation + ! This is for the CollAuto run, i.e. collision until + ! fragmentation with maximum of 'SetColl' collisions + if(index(line,'SETCOLL') /= 0)then + CollAuto = .True. + call readl(line,xx,nn) + Set_Coll=xx(1) + endif + ! Vary the different collision number parameters + if(index(line,'COLLNO') /= 0)then + CollAuto = .False. + call readl(line,xx,nn) + CollNo(1)=xx(1) + CollNo(2)=xx(2) + CollNo(3)=xx(3) + endif + ! collisions until CollSec fragmentations + if(index(line,'COLLSEC') /= 0)then + CollAuto = .False. + call readl(line,xx,nn) + CollSec(1)=xx(1) + CollSec(2)=xx(2) + CollSec(3)=xx(3) + endif + ! maximum number of Collisions (in FullColl) + if(index(line,'MAXCOLL') /= 0)then + call readl(line,xx,nn) + MaxColl=xx(1) + CollAuto = .False. + endif + ! Minimum e-field potential for re-acceleration + if(index(line,'MINPOT') /= 0)then + call readl(line,xx,nn) + MinPot=xx(1) + endif + ! scaling velocity after collision + if(index(line,'VSCALE') /= 0)then + call readl(line,xx,nn) + vScale=xx(1) + endif + ! set ESI internal scaling energy + if(index(line,'ESI') /= 0)then + call readl(line,xx,nn) + ESI=xx(1) + endif + ! set temperature for ESI internal energy + ! (only choose one of the two) + if(index(line,'TSCALE') /= 0)then + call readl(line,xx,nn) + tempESI=xx(1) + endif + ! do only ESI run, no collisions ('themal activation') + if(index(line,'TEMPRUN') /= 0)then + call readl(line,xx,nn) + TempRun=.true. + gas%Iatom = 0 + endif + + ! CollGas Pressure + if(index(line,'PGAS') /= 0)then + call readl(line,xx,nn) + cell%PGas=xx(1) + endif + + ! CollGas Temperature + if(index(line,'TGAS') /= 0)then + call readl(line,xx,nn) + cell%TGas=xx(1) + endif + + ! CollGasChamber length + if(index(line,'LCHAMB') /= 0)then + call readl(line,xx,nn) + cell%lchamb=xx(1) + endif + + ! minimum mass when calcs are stopped + if(index(line,'MINMASS') /= 0)then + call readl(line,xx,nn) + minmass=xx(1) + endif + + ! set mean-free-path way (in fs; care timestep) + if(index(line,'SIMMD') /= 0)then + call readl(line,xx,nn) + simMD=xx(1) + endif + + endif ! end if CHECK + + enddo ! end read loop + close(1) + endif ! End read input (qcxms.in) + + !----------------------------------------------------------------- + !----------------------------------------------------------------- + !----------------------------------------------------------------- + ! Specifics for programs + + ! MNDO + if(prog == 5)then + ax=0.6 + if(ihamilt == 6)then + ! fitted for OM2 on S66x8, MAD(S66)=0.77 + a1=0.690 + s8=0.531 + a2=3.446 + ax=0.8 + endif + if(ihamilt == 8)then + ! fitted for OM3 on S66x8, MAD(S66)=0.73 + a1=0.613 + s8=0.501 + a2=3.258 + ax=0.8 + endif + + ! PM3 + if(ihamilt == 2)then + ! fitted on S66x8 no HB: MAD(S66x8 noHB)=1.15 kcal/mol, MAD(full S77x8)=1.85 + a1=0 + a2=6.381 + s8=1.668 + endif + endif + + ! DFTB + if(prog == 0)then + ! new (10/13) from Gerit: + a1 = 0.5719 + s8 = 0.5883 + a2 = 3.6017 + ax=0 + write(*,'('' DFTB3 HH mod potential '',l)')hhmod + endif + + ! MSINDO + if(prog == 4)then + ! fitted for MSINDO(NDDO) on S66 + a1=0.0 + s8=0.7 + a2=3.5 + ax=0.8 + endif + + ! if(prog == 3.or.prog == 2)then + ! pbe12/sv+gcp on S66x8: MAD(S66x8)=1.05 kcal/mol + ! if(bas == 1.and.func == 2)then + ! a1=0.117 + ! s8=2.975 + ! a2=7.150 + ! ax=0.5 + ! endif + ! pbe12/svx+gcp on S66x8: MAD(S66x8)=0.71 kcal/mol + ! if(bas == 2.and.func == 2)then + ! a1=0.000 + ! s8=2.570 + ! a2=7.340 + ! ax=0.5 + ! endif + ! pbe12/sv(p)+gcp on S66x8: MAD(S66x8)=0.71 kcal/mol + ! if(bas == 3.and.func == 2)then + ! a1=0.000 + ! s8=1.476 + ! a2=6.911 + ! ax=0.5 + ! endif + ! pbe38/svx+gcp on S66x8: MAD(S66x8)=0.76 kcal/mol + ! if(bas == 2.and.func == 1)then + ! a1=0.000 + ! s8=0.708 + ! a2=6.270 + ! ax=0.375 + ! endif + ! pbe0/svx+gcp on S66x8: MAD(S66x8)=0.76 kcal/mol + ! if(bas == 2.and.func == 0)then + ! a1=0.144 + ! s8=0.701 + ! a2=5.431 + ! ax=0.25 + ! endif + ! pbe0/sv(p)+gcp on S66x8: MAD(S66x8)=0.84 kcal/mol + ! if(bas == 3.and.func == 0)then + ! a1=0.148 + ! s8=0.975 + ! a2=5.725 + ! ax=0.25 + ! endif + ! pbe/svp+gcp on S66x8: MAD(S66x8)=1.01 kcal/mol + ! if(bas == 4.and.func == 5)then + ! a1=0.174 + ! s8=0.674 + ! a2=5.471 + ! ax=0.0 + ! endif + ! pbe0/svp+gcp on S66x8: MAD(S66x8)=0.81 kcal/mol + ! if(bas == 4.and.func == 0)then + ! a1=0.153 + ! s8=0.707 + ! a2=5.466 + ! ax=0.25 + ! endif + ! pbe38/svp+gcp on S66x8: MAD(S66x8)=0. kcal/mol + ! if(bas == 4.and.func == 1)then + ! a1=0.140 + ! s8=0.986 + ! a2=5.716 + ! ax=0.375 + ! endif + ! endif + + ! MOPAC + ! mopac NDDO: the STRB52 performance is only very weakly dep. on eTemp + ! but for large values convergence becomes bad + + if(prog == 1)then + ax=0.60 + endif + + ! set all fock exchanges regardless of basis set + if(prog == 2 .or. prog == 3)then + if (func == 0) ax = 0.25 !PBE0 + if (func == 1) ax = 0.375 !PBE38 + if (func == 2) ax = 0.5 !PBE12 + if (func == 3) ax = 0.0 !LDA12 (unused) + if (func == 4) ax = 0.54 !M062X + if (func == 5) ax = 0.0 !PBE + if (func == 6) ax = 0.0 !B97-D3 + if (func == 7) ax = 0.20 !B3LYP + if (func == 8) ax = 0.28 !PW6B95 + if (func == 9) ax = 0.20 !B3PW91 + if (func == 10) ax = 0.0 !BLYP + if (func == 11) ax = 0.0 !BP86 + if (func == 12) ax = 0.0 !TPSS + if (func == 13) ax = 0.0 !REVPBE + endif + + ! overwrite ax if user specified in input + if(axi.gt.-0.001) ax=axi + +! write(*,*) +! call qcstring(prog,line) +! write(*,'('' QC method: '',a)')trim(line) +! write(*,'('' "Fock"-exchange ax ='',F6.3)')ax +! +! if(a2 /= 0)then +! write(*,*) +! write(*,'('' D3(BJ) a1='',F6.3)')a1 +! write(*,'('' D3(BJ) a2='',F6.3)')a2 +! write(*,'('' D3(BJ) s8='',F6.3)')s8 +! endif + + if(tun)write(*,'('' tunneling correction switched on'')') + + ! DFTB3 OH/CH bond correction parameters, cab > 0 means attractive pot. + if(prog == 0.and.tbcorr)then + cab(1,8)= 0.04 + cab(1,6)=-0.007 + do i=1,100 + do j=1,i + cab(i,j)=cab(j,i) + enddo + enddo + write(*,'('' DFTB3 correction potential, alpha'',F9.4)')alpc + do i=1,100 + do j=1,i + if(abs(cab(i,j)).gt.1.d-6)then + write(*,'('' DFTB3 correction potential kAB'',2i3,'' ='',F9.4)')i,j,cab(i,j) + endif + enddo + enddo + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! correct for nonsense options + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if ( prog /= 3 .and. prog /= 2 ) gcp = .false. + + if ( gcp ) then + ! if basis = TZVP or QZVP + if ( bas == 5 ) then + write(*,'(''* gcp turned off *'')') + gcp=.false. + endif + if ( bas == 13 ) then + write(*,'(''* gcp turned off *'')') + gcp=.false. + endif + ! if basis = any minimally augmented (SVP,TZVP,TZVPP,QZVP) + if ( bas == 6 .or. bas == 7 .or. bas == 8 .or. bas == 14 ) then + write(*,'(''* gcp turned off *'')') + gcp=.false. + endif + ! bas=11 -> def2-TZVP , bas=12 -> def2-QZVP + if ( bas == 11 .or. bas == 12 ) then + write(*,'(''* gcp turned off *'')') + gcp=.false. + endif + endif + + + ! change to fs + tmax=tmax*1000 + +end subroutine input + + + !----------------------------------------------------------------------- + ! isotopes are read in subroutine read_isotopes using the option (in qcxms.in): + ! isotope (integer) (integer) ... + !----------------------------------------------------------------------- + + +function to_upper(strIn) result(strOut) +! Adapted from http://www.star.le.ac.uk/~cgp/fortran.html (25 May 2012) +! Original author: Clive Page + +implicit none + +character(len=*), intent(in) :: strIn +character(len=len(strIn)) :: strOut +integer :: i,j + +do i = 1, len(strIn) + j = iachar(strIn(i:i)) + if (j>= iachar("a") .and. j<=iachar("z") ) then + strOut(i:i) = achar(iachar(strIn(i:i))-32) + else + strOut(i:i) = strIn(i:i) + end if +end do + +end function to_upper + diff --git a/src/main.f90 b/src/main.f90 new file mode 100644 index 0000000..193e458 --- /dev/null +++ b/src/main.f90 @@ -0,0 +1,2227 @@ +!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +! Copyright (C) 2009 - 2021 Stefan Grimme, University of Bonn, Germany +! +! the code has 4 main modi of operation: +! +! call as qcxms in a clean dir : generates +! neutral M trajectory +! call as qcxms when exists : create inputs for production +! runs, qcxms.in is read and used +! call as qcxms -prod : do paralell fragmentation runs +! as called by pmsprep script +! the code can be run with any of the following QC programs: +! TURBOMOLE, ORCA, MOPAC2012, DFTB+, MNDO99 or MSINDO +! +! Alternatively, the xTB TBlite library has been implemented (subprojects) and +! set as default (running GFN1- and GFN2-xTB for grad. calculations). +! The library has to be updated separately. Go into /subprojects/tblite/ and pull +! the newest updates via 'git pull' or ' git fetch' + 'git merge' +! +!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc + +program QCxMS + use cidcommon + use common1 + use newcommon + use get_version + use qcxms_analyse, only: analyse + use qcxms_boxmuller, only: vary_collisions, vary_energies + use qcxms_mo_spec, only: getspec + use qcxms_fragments + use qcxms_impact, only: calctrelax + use qcxms_iniqm, only: iniqm + use qcxms_mdinit, only: mdinitu, ekinet + use qcxms_info, only: info_main, info_sumup + use qcxms_read_coordinates + use qcxms_use_orca, only: copyorc + use qcxms_use_turbomole, only: copytm, copytm_ip + use qcxms_utility + use qcxms_write_fragments, only: manage_fragments + use xtb_mctc_accuracy, only : wp + use xtb_mctc_convert + use xtb_mctc_constants + use xtb_mctc_symbols, only: toSymbol + + implicit none + + integer :: nmax,nmax0,dumpstep + integer :: nfrag,ndumpGS + integer :: ntraj,iseed(1) + integer :: i,j,k,m + integer :: nrun,nfragexit + integer :: mspin,mchrg,iprog,tcont + integer :: maxsec,idum,edistri + integer :: ihomo,nb,nuc,mo1,mo2,fragstate + integer :: num_frags + integer :: itrj,icoll,isec,prestep + integer :: scani + integer :: fragat(200,10) + integer :: imassn(10000) + integer :: io_res, io_gs, io_log, io_eimp + integer :: CollSec(3),CollNo(3) + integer :: collisions,set_coll,MaxColl + integer :: minmass,numb + integer :: coll_counter,new_counter,frag_counter + integer :: simMD,save_MD + integer :: rand_int,dep,convetemp + ! GBSA + !integer :: gsolvstate + + integer,allocatable :: list(:) + integer,allocatable :: iat (:) + integer,allocatable :: icalc(:) + integer,allocatable :: imass(:) + + real(wp) :: etemp + real(wp) :: tstep,edum,tmax,etempin,exc,dums,betemp + real(wp) :: t,Tsoll,Tdum,Tinit,trelax,ttime,ehomo + real(wp) :: Epav,Ekav,Tav,dum,t1,t2,w1,w2,eimpw,pmax,tta + real(wp) :: tadd,fimp,aTlast + real(wp) :: chrgcont,cema(3),eimp0,eimp,dtime + real(wp) :: iee_a,iee_b,hacc,ieeel,btf,ieeatm,etempGS + real(wp) :: vScale,new_velo,avgT,MinPot,ESI,tempESI + real(wp) :: tScale,new_temp + real(wp) :: summass,beta + real(wp) :: direc(3),cm(3),cm1(3),cm2(3) + !real(wp) :: cm_out + real(wp) :: randx + real(wp) :: lowerbound,upperbound + real(wp) :: Eimpact + real(wp) :: gaus(1000) + real(wp) :: a,b + real(wp) :: rtot,cross,mfpath + real(wp) :: E_KIN,E_COM + real(wp) :: calc_collisions,E_Scale,ENe(10) + ! Ion tracking arrays + real(wp) :: fragm(10) !10 fragments max per fragmentation, + real(wp) :: xyzn(3,10000),velon(3,10000),iatn(10000),massn(10000) !10000 atoms max + + + ! Allocatables + real(wp),allocatable :: xyz (:,:) + real(wp),allocatable :: axyz(:,:) + real(wp),allocatable :: xyzr(:,:,:) + real(wp),allocatable :: grad(:,:) + real(wp),allocatable :: velo(:,:) + real(wp),allocatable :: velor(:,:,:) + real(wp),allocatable :: velof(:) + real(wp),allocatable :: eimpr(:) + real(wp),allocatable :: taddr(:) + real(wp),allocatable :: velofr(:,:) + real(wp),allocatable :: mass(:) + real(wp),allocatable :: chrg(:) + real(wp),allocatable :: spin(:) + real(wp),allocatable :: emo (:) + real(wp),allocatable :: mopop(:,:) + real(wp),allocatable :: modum(:) + + ! Strings + character(len=:), allocatable :: res_name + character(len=:), allocatable :: file_name + character(len=80) :: fragf(10) + character(len=120) :: asave + character(len=80) :: arg(10) + !character*80 solvent + + ! logicals + logical :: ex,mdok,check,takempop + logical :: prod,noeq,iniok + logical :: eonly,eonly0,eonly1 + logical :: unity ! scales velocities uniformly + logical :: metal3d ! switches on some features for transition metal compounds + logical :: ECP !switch on ECP for orca calculations + logical :: stopcid !if error comes up in CID module - code is killed + logical :: noecp,nometal !forbid checking of ECP and METAL + logical :: CollAuto,ConstVelo,eExact,FullAuto + logical :: small,littlemass + logical :: No_ESI,NoScale + logical :: starting_md + !logical gbsa ! set solvation model + + external system + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Start the program + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + call system('date') + write(*,'(//& + & 22x,''*********************************************'')') + write(*,'(22x,''* *'')') + write(*,'(22x,''* Q C x M S *'')') + write(*,'(22x,''* *'')') + call version(0) + write(*,'(22x,''* *'')') + write(*,'(22x,''* S. Grimme *'')') + write(*,'(22x,''* Mulliken Center for Theoretical Chemistry *'')') + write(*,'(22x,''* Universitaet Bonn *'')') + write(*,'(22x,''* 2008-21 *'')') + call version(1) + write(*,'(22x,''* *'')') + write(*,'(22x,''*********************************************'')') + write(*,*) + write(*,'('' QCxMS is free software: you can redistribute it and/or & + & modify it under'')') + write(*,'('' the terms of the GNU Lesser General Public License as & + & published by '')') + write(*,'(''the Free Software Foundation, either version 3 of the License, or '')') + write(*,'(''(at your option) any later version.'')') + write(*,*) + write(*,'('' QCxMS is distributed in the hope that it will be useful, '')') + write(*,'('' but WITHOUT ANY WARRANTY; without even the implied warranty of '')') + write(*,'('' MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the '')') + write(*,'('' GNU Lesser General Public License for more details.'')') + write(*,*) + write(*,'(''Cite this work as:'')') + write(*,'(''S.Grimme, Angew.Chem.Int.Ed. 52 (2013) 6306-6312.'')') + write(*,*) + write(*,'(''for the CID module:'')') + write(*,'(''J. Koopman, S. Grimme, J. Am. Soc. Mass Spectrom., (2021), & + & DOI: 10.1021/jasms.1c00098 '')') + write(*,*) + write(*,'(''for the GFN1-xTB implementation:'')') + write(*,'(''V. Asgeirsson, C.Bauer, S. Grimme, Chem. Sci. 8 (2017) 4879'')') + write(*,*) + write(*,'(''for the GFN2-xTB implementation:'')') + write(*,'('' J. Koopman, S. Grimme, ACS Omega 4 (12) (2019) 15120-15133, & + & DOI: 10.1021/acsomega.9b02011 '')') + write(*,*) + write(*,'(50(''-''))') + write(*,'(''Current Dev. : J. Koopman '')') + write(*,'(''Former Dev. : V.Asgeirsson, C.Bauer '')') + write(*,'(50(''-''))') + write(*,*) + + ! use/uncomments this piece of code for the lfc compiler which generates other system calls + ! call system('echo $SHELL > .tmpqcxms') + ! open(unit=1,file='.tmpqcxms') + ! read(1,'(a)')adum + ! close(1,status='delete') + ! if(index(adum,'tcsh') /= 0) shell=1 + ! if(index(adum,'bash') /= 0) shell=2 + + + shell=2 + !write(*,*) + !write(*,*) 'Shell ',shell + !write(*,*) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! some initialization: + + ! MS method + method = 0 + ! logical for too small fragments + small=.false. + littlemass=.false. + ! no checking of input etc + check=.false. + ! more infos + verbose = .false. + ! no production + prod =.false. + ! no equilibration + noeq =.false. + ! test calls + eonly =.false. + eonly0 =.false. + eonly1 =.false. + takempop=.false. + ! uniform velocity scaling + unity=.false. + ! check if cid was OK + stopcid = .false. + starting_md=.false. + ! HS-UHF ini only for frag runs + iniok =.true. + ! dump every dumpstep MD steps for MOLDEN movie (=4 fs as default) + dumpstep=4 + ! counts the number of QC calls + calls=0 + ! GS Etemp (to converge radicals etc) + etempGS=298.15 ! normal ! Maybe make this input relevant + convetemp=0 + + ! GBSA Solvation Model + !solvent='none' + !gsolvstate=0 + + new_velo = 0.0d0 + ! total MD time including ion tracks + ttime=0 + dtime = 0.0d0 + ! undefined spin state + mspin=0 + ! neutral M + mchrg=0 + ! is fragmented? + fragstate=0 + + t1 = 0.0_wp + t2 = 0.0_wp + w1 = 0.0_wp + w2 = 0.0_wp + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Read the INPUT file + ! input, all defaults are set here + call input(tstep,tmax,ntraj,iseed(1),etempin,Tinit, & + & iee_a,iee_b,eimp0,eimpw,fimp,iprog, & + & trelax,hacc,nfragexit,maxsec,edistri,btf,ieeatm, & + & scani,lowerbound,upperbound,metal3d, & + & Eimpact,eExact,ECP,unity,noecp,nometal, & + & vScale,CollNo,CollSec,CollAuto,ConstVelo, & + & minmass,simMD,convetemp,set_coll,MaxColl, & + & FullAuto,MinPot,ESI,tempESI,No_ESI,NoScale) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! Choose the MS method + write(*,*) + if (method == 0) then + write(*,'(14x,60(''*''))') + write(*,'(22x,'' Mode: Electron Impact (EI) '')') + write(*,'(14x,60(''*''))') + elseif (method == 1) then !This will be closed shell with EI + write(*,'(14x,60(''*''))') + write(*,'(22x,'' Mode: Closed Shell Cation (CSC) '')') + write(*,'(14x,60(''*''))') + elseif (method == 2) then + write(*,'(14x,60(''*''))') + write(*,'(22x,'' Mode: Dissociative Electron Attachment (DEA)'')') + write(*,'(14x,60(''*''))') + elseif (method == 3) then + write(*,'(14x,60(''*''))') + write(*,'(22x,'' Mode: Collision Induced Dissociation (CID) '')') + write(*,'(22x,'' Positive Ion mode '')') + write(*,'(14x,60(''*''))') + elseif (method == 4) then + write(*,'(14x,60(''*''))') + write(*,'(22x,'' Mode: Collision Induced Dissociation (CID) '')') + write(*,'(22x,'' Negative Ion mode '')') + write(*,'(14x,60(''*''))') + else + write(*,'(22x,''**************************'')') + write(*,'(22x,''* Error Error Error *'')') + write(*,'(22x,''* Method Option failed? *'')') + write(*,'(22x,''**************************'')') + stop 'Something went terribly wrong!' + endif + + ! initialize D3 + if (prog /= 8) call copyc6 + + + + ! how many atoms? Initialize to provide setup step + !call rd0('coord',nuc) + call rd(.true.,file_name,nuc) + + ! set traj automatically + if(ntraj <= 0) ntraj = nuc*25 + + ! get for the QC method used the eTemp as info + call setetemp(1,-1.0d0,betemp) + + ! ini RNDs + call random_seed (put=iseed) + call random_number(randx) + + ! for GS every n steps a struc. is used later for production, i.e. + ! 100 fragmentation runs require about 5000 GS MD steps + ! this ensures uncorrelated fragmentations + nmax0 = ntraj * 50 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! READ command line options + do i=1,10 + call getarg(i,arg(i)) + enddo + do i=1,10 + if(index(arg(i),'-check') /= 0)check =.true. !Check IEE settings + if(index(arg(i),'-c' ) /= 0)check =.true. !Check IEE settings + if(index(arg(i),'-prod' ) /= 0)prod =.true. !Do production run + if(index(arg(i),'-p' ) /= 0)prod =.true. !Do production run + if(index(arg(i),'-noeq' ) /= 0)noeq =.true. !Skip equilibration MD + if(index(arg(i),'-e0' ) /= 0)eonly0 =.true. !Only calc. energy chrg = 0 + if(index(arg(i),'-e1' ) /= 0)eonly1 =.true. !Only calc. energy chrg = 1 + if(index(arg(i),'-eonly') /= 0)eonly =.true. !Only calc. energy chrg = .CHRG file + if(index(arg(i),'-v' ) /= 0)verbose =.true. ! more infos + if(index(arg(i),'-unity') /= 0)unity =.true. !Set velocity scaling to unity + if(index(arg(i),'-qcp' ) /= 0)path=arg(i+1) !Use GCP model (not implemented) + !if(index(arg(i),'-gbsa' ) /= 0)then + ! lgbsa =.true. + ! write(*,*)'Solvation activated' + ! if(index(atmp,'-') == 0.and.atmp(1:1) /= ' ')then + ! solvent=arg(i+1) + ! endif + !endif + enddo + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! Test etemp for CID - hardcoded for XTB for now + if (method == 3 .and. prod)then + if(etempin <= 0)then + betemp = 5000.0_wp + else + betemp = etempin + endif + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! printing runtype information and chosen parameters + call info_main(ntraj, tstep, tmax, Tinit, trelax, eimp0, & + & ieeatm, iee_a, iee_b, btf, fimp, hacc, eimpact, MaxColl, CollNo, CollSec, & + & ESI, tempESI, FullAuto, eTempin, maxsec, betemp, nfragexit, iseed, iprog) + + + ! # MD steps in a frag run + nmax = tmax / tstep + ! timesteps in au + tstep = tstep * fstoau + ! the "70" eV in a.u. + eimp0 = eimp0 * evtoau + + + ! Check if input provides reasonable molecule + if(nuc < 1) stop 'no reasonable molecule (coord) found!' + if(nuc > 10000) stop 'too many atoms' + + ! allocate memory for molecular properties + allocate(xyz (3,nuc), & + & axyz(3,nuc), & + & grad(3,nuc), & + & velo(3,nuc), & + & velof(nuc), & + & emo(10*nuc), & + & mopop(5*nuc,nuc), & + & modum(5*nuc), & + & chrg(nuc), & + & spin(nuc), & + & iat (nuc), & + & list(nuc), & + & imass(nuc), & + & mass(nuc)) + + ! Description: + ! nuc : Number of atoms in molecule + ! mass(nuc) : Mass of the atom + ! chrg(nuc) : Charge of atom + ! iat(nuc) : typ of atom (index) + ! ncao / nbf : number of cartesian AOs + ! nel : number of valence electrons (-1) + ! ndim / : numer of AOs + ! ihomo : integer of HOMO orbital + ! edum : Energy of the system (3/2*k_B*T*nuc) + + ! read coord in TM format +! call rd('coord',nuc,xyz,iat) + call rd(.false.,file_name,nuc,xyz,iat) + + ! check for 3d transition metals and 4s-4d/5s-5d elements + if (.not. noecp)then + do i=1,nuc + if(iat(i) <= 86.and.iat(i) >= 37) ECP=.true. + enddo + endif + if (.not. nometal)then + do i=1,nuc + if(iat(i) <= 30.and.iat(i) >= 22) metal3d=.true. + enddo + endif + if(metal3d) then + write(*,*) + write(*,*)'* 3d metal found, check for multiplicities:& + & ',metal3d,'*' + endif + + ! convert SV,SV(P),SVP,TZVP to same-size def2 basis set if ECP is on + ! for both orca and turbomole. + if ( prog == 2 .or. prog == 3 ) then + if ( ECP ) then + write(*,*) + write(*,*)'Found 5s-4d-5p/6s-5d-6p elements.' + write(*,*)'ECPs will be used!' + write(*,*) + if(bas == 1 .or. bas == 2 .or. bas == 3 .or. bas == 6)then + write(*,*) 'basis set is changed to def2-SV(P)' + bas = 9 + elseif(bas == 4 .or. bas == 10)then + write(*,*) 'basis set is changed to def2-SVP' + bas = 10 + elseif(bas == 5 .or. bas == 11 .or. bas == 12)then + write(*,*) 'basis set is changed to def2-TZVP' + bas = 11 + endif + endif + endif + + ! read file qcxms.in for isotopes: after keyword + ! isotope ... + call read_isotopes(nuc,imass) + + ! assign masses + call setmass(nuc,iat,mass,imass) + + if(.not.prod)then + write(*,*) + write(*,*)'molecule:' + + do i=1,nuc + write(*,'(i3,3f13.6,4x,a2,f9.4)') & + & i,xyz(1,i),xyz(2,i),xyz(3,i),toSymbol(iat(i)),mass(i) * autoamu + enddo + + write(*,*) + endif + + + ! this is to test the QM in SP calcs + if(eonly.or.eonly0.or.eonly1)then + if(eonly)then + inquire(file='.CHRG',exist=ex) + if(ex)then + open(unit=11,file='.CHRG') + read(11,*)dum + close(11) + mchrg=int(dum) + endif + inquire(file='.UHF',exist=ex) + if(ex)then + open(unit=11,file='.UHF') + read(11,*)dum + close(11) + mspin=int(dum)+1 + endif + endif + if(eonly0) mchrg=0 + if(eonly1) mchrg=1 + idum=0 + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + if(.not.iniok) stop 'fatal QC error. Must stop!' + write(*,*) 'test energy written to <.ENERGY>' + open(unit=11,file='.ENERGY') + write(11,*)edum + close(11) + call version(2) + stop 'normal termination of QCxMS' + endif + + ! Set the charge of the chosen method + ! 0 = EI , 1 = CSC, 2 = DEA, 3 = CID+, 4 = CID- + if (method == 0 .or. method == 2) then + mchrg = 0 + elseif (method == 1 .or. method == 3) then + mchrg = 1 + elseif (method == 4) then + mchrg = -1 + endif + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +! skip if production runs are selected (parallel) +prun: if(.not.prod) then + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! +! neutral GS trajectory to generate many +! different fragmentation trajectories +! initial velo (uniform) distribution on all atoms +! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + inquire(file='qcxms.gs',exist=ex) +GS: if(.not.ex)then + + velo = 0.0_wp + + ! Calc. inner Energy at given energy Tinit (500K default) + ! 3/2*n*k_B*T (* number of atoms) (in Hartree): + edum = 3.0_wp * 0.5_wp * kB * Tinit * nuc + + ! initilize the velocities, distribute among the atoms + call mdinitu(nuc,velo,mass,edum) + + if(convetemp /= 0)then + etempGS=convetemp + write(*,*) 'Groundstate eTemp set to',etempGS + endif + + + ! init the QM code ! Here edum is total energy, not inner energy anymore! + call iniqm(nuc,xyz,iat,mchrg,mspin,etempGS,edum,iniok,ECP) + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! equilibrate GS + if(.not.iniok) stop 'fatal QC error. Must stop!' + + write(*,*)'M trajactory, equilibration ...',nmax0/2 + + call md(-1,0,0,nuc,nmax0/2,xyz,iat,mass,imass,mchrg,grad, & + & velo,velof,list,tstep,ndumpGS,99, & + & fragm,fragf,fragat,dumpstep,etempGS, & + & mdok,chrg,spin,axyz, & + & Tinit,0.0d0,0.0d0,.false.,Tav,Epav,Ekav,ttime,aTlast, & + & fragstate,dtime,ECP,.false.,0.0d0) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! do MD GS + ndumpGS=0 + + write(*,*)'M trajactory, sampling ...',nmax0 + + call md(0,0,0,nuc,nmax0,xyz,iat,mass,imass,mchrg, & + & grad,velo,velof,list,tstep,ndumpGS,99, & + & fragm,fragf,fragat,dumpstep,etempGS, & + & mdok,chrg,spin,axyz, & + & Tinit,0.0d0,0.0d0,.false.,Tav,Epav,Ekav,ttime,aTlast, & + & fragstate,dtime,ECP,.false.,0.0d0) + + + write(*,'('' average Ekin '',F12.6)')Ekav + write(*,'('' average Epot '',F12.6)')Epav + write(*,'('' average Etot '',F12.6)')Epav+Ekav + write(*,'('' average T '',F12.1)')Tav + + if (method == 3) then + call ekinet(nuc,velo,mass,edum,t) + ENe(3) = ( t * (0.5_wp * 3 * nuc * kB)) * autoev + write(*,'('' Inner E (eV) '',F12.4)')ENe(3) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! END QCxMS groundstate call (1) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + write(*,*)'structures for fragmentation runs written' + call version(2) + stop 'normal termination of QCxMS' + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! + ! START QCxMS set-up call (2) + ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + else ! if qcxms.gs is NOT yet created + + write(*,*) 'reading qcxms.gs ...' + + ! ignored if not used (default) + ! do MD using previous GS traject + if ( noeq ) then + ! Read the groundsate traj. file + write(*,*) 'Ground-State trajactory, sampling ...' + open(file='qcxms.gs',unit=io_gs,status='old') + read(io_gs,*) ndumpGS + + do k=1,nuc + read(io_gs,*)(xyz(j,k),j=1,3),(velo(j,k),j=1,3) + enddo + + close(io_gs,status='delete') + call md(0,0,0,nuc,nmax0,xyz,iat,mass,imass,mchrg, & + & grad,velo,velof,list,tstep,ndumpGS,99, & + & fragm,fragf,fragat,dumpstep,etempGS, & + & mdok,chrg,spin,axyz, & + & Tinit,0.0d0,0.0d0,.false.,Tav,Epav,Ekav,ttime,aTlast, & + & fragstate,dtime,ECP,.false.,0.0d0) + + + write(*,'(/,'' average Ekin '',F12.6)')Ekav + write(*,'('' average Epot '',F12.6)')Epav + write(*,'('' average Etot '',F12.6)')Epav+Ekav + write(*,'('' average T '',F12.1)')Tav + write(*,*)'structures for fragmentation runs written' + call system('rm -rf fort.11 fort.15') + call system('rm -rf charges.bin detailed.outi dftb_in.hsd') + call system('rm -rf dftb_pin.hsd band.out') + call version(2) + stop 'normal termination of QCxMS' + endif + endif GS + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Calculate or set IEE distribution + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + if (method /= 3 .and. method /= 4)then ! Not important for CID + emo = 0 + !call getspec(.true.,nuc,iat,xyz,mchrg,eps,ehomo,mopop,ihomo,nb,ECP) !eps has to be changed in geteps + call getspec(.true.,nuc,iat,xyz,mchrg,emo,ehomo,mopop,ihomo,nb,ECP) + + ! adjust IEE distr. if necessary (max in intervall) + if (scani == 0 ) then + write(*,'(/,'' preparing the IEE distribution ...'')') + elseif (scani == 1) then + write(*,'(/,'' IEE scanning feature ...'')') + endif + exc = (eimp0 - ehomo) * autoev + ieeel = dble (ihomo + nb) + + ! user input + if(iee_a > 0.and.iee_b > 0)then + call getmaxiee(iee_a,iee_b,ieeel,edistri,exc,dum,pmax,dums) + + ! automatic + else + call getieeab (iee_a,iee_b,ieeel,edistri,exc,nuc,ieeatm) + call getmaxiee(iee_a,iee_b,ieeel,edistri,exc,dum,pmax,dums) + if (scani == 0) then + write(*,'('' iee_a, iee_b : '',2f8.3)')iee_a,iee_b + endif + endif + + if (scani == 0) then + write(*,'('' maximum IEE (eV) : '',f8.2)')exc + write(*,'('' maximum of P(E) at (eV) : '',f8.2)')dum + write(*,'('' average E for P(E) (eV) : '',f8.2)')dums + elseif (scani == 1) then + write(*,'('' minimum IEE (eV) : '',f8.2)')lowerbound + write(*,'('' maximum IEE (eV) : '',f8.2)')upperbound + endif + endif !Method lt 3 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !Test SP energy calc. of the used QM method on the input geom with charges (+1,-1) + ! (It is important to do for calcs with TM and ORCA) + call timing(t1,w1) + if (method == 0 .or. method == 1 .or. method == 3) then !cations + mchrg = 1 + elseif (method == 2 .or. method == 4) then ! anions + mchrg = -1 + endif + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + if(.not.iniok) stop 'fatal QC error. Must stop!' + call timing(t2,w2) + + + !generate the starting points for production run + write(*,*) + write(*,*)'*******************************************' + write(*,*)' generating randomized ensemble ' + write(*,*)'*******************************************' + write(*,*)'reading inital coord/velo from qcxms.gs ...' + open(file='qcxms.gs',newunit=io_gs, status='old') + read(io_gs,*) ndumpGS + + ! allocating needed variables + allocate(xyzr (3,nuc,ntraj), & + & velor (3,nuc,ntraj), & + & velofr( nuc,ntraj), & + & eimpr(ntraj),taddr(ntraj), & + & icalc(ndumpGS)) + + ! determine which structures are taken, randomly on the GS trj + ! do not take it in equidistant steps to avoid correlations + if(ndumpGS <= 2*ntraj) stop 'Error: compute longer GS trajectory' + + icalc(1:ndumpGS)=0 + k=0 + + do + j=irand(ndumpGS) + if(icalc(j) == 0) then + k=k+1 + icalc(j)=1 + if(k == ntraj) exit + endif + enddo + + gaus=0 + list=0 + nrun=0 + Tav =0 + tta =0 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! important code: generate the IEE + ! snorm returns a normal distributed random number + ! NOT for CID, no need for IEE + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + iee: if ( method /= 3 .and. method /= 4 ) then + do i=1,ndumpGS + ! read structure and velo from previous GS MD + do k=1,nuc + read(io_gs,*)(xyz(j,k),j=1,3),(velo(j,k),j=1,3) + enddo + + if(icalc(i) == 0) cycle + if(nrun == ntraj) exit + + ! get spectrum and pops for this geometry (otherwise the one from the eq + ! structure is used) + !call getspec(.false.,nuc,iat,xyz,mchrg,emo,ehomo,mopop,ihomo,nb,ECP) + + + ! 1. generate an e- that can ionize any MO + do + Edum = vary_energies(eimp0,eimpw) + if ( Edum >= ehomo ) exit + enddo + + ! 2. subtract E(HOMO) to get IEE + Edum = Edum - ehomo + + ! the random IEE in the possible interval + do + call random_number(randx) + exc = randx * Edum * autoev + + if(edistri == 0)then + call gauss0(iee_a,iee_b,ieeel,exc,dum) + else + call poiss0(iee_a,iee_b,ieeel,exc,dum) + endif + + ! the probability for this energy + dum = dum / pmax + call random_number(randx) + if(dum >= randx)exit + enddo + + ! this is the energy used! + ! fimp is a scaling factor, it has the prob given by gauss0 + if (scani == 0) then + edum = fimp * exc / autoev + elseif (scani == 1) then + exc = lowerbound + (((upperbound-lowerbound)/dble(ntraj))*dble(nrun)) + edum = fimp * exc / autoev + endif + + ! map IEE to MO number, shake-up possibility (ie MO2>0) + call momap(ihomo, emo, edum+ehomo, mo1, mo2) + + ! Temperature of the molecule + Tsoll = Edum / (0.5_wp * 3.0_wp * nuc * kB) + + ! plot (for checkin purposes) + call gauss(gaus,edum*autoev) + + ! heating scale factors from MO populations + modum(1:nuc) = mopop(mo1,1:nuc) + if(mo2 > 0)modum(1:nuc) = modum(1:nuc) + mopop(mo2,1:nuc) + + ! more H move + do m=1,nuc + if(iat(m) == 1)modum(m) = modum(m) * hacc + enddo + + ! normalize max to unity, actual v-scaling determined in impactscale + dum=0 + do m=1,nuc + if(modum(m) > dum) dum = modum(m) + enddo + !velof(1:nuc)=modum(1:nuc)/dum !some atoms becomes artificially slow based on MO + velof(1:nuc)=1+modum(1:nuc)/dum !some atoms become artificially fast based on MO + + ! for 'big' systems scale velocities uniformly (unity) or if specified as command line argument + if(nuc > 35) then !if# atoms is greater than 35 - uniform velocity scaling is employed by default + velof(1:nuc) = 1.0_wp + elseif(unity) then + velof(1:nuc) = 1.0_wp + else + velof(1:nuc) = modum(1:nuc)/dum + endif + + ! ad hoc parameter trelax to relate impact energy to relaxation time, randomly broadened by 10 % + call calctrelax(nuc,emo,ihomo,mo1,trelax,tadd) + dum=tadd + if(mo2 > 0)then + call calctrelax(nuc,emo,ihomo,mo2,trelax,tadd) + dum=dum+tadd + endif + + dum=dum/(ihomo+nb) + ! not less than + dum=max(dum,trelax/10.) + + nrun=nrun+1 + + if(.not.check)then + call setetemp(1,Edum,etemp) + write(*,'('' Run: '',i4,'', step on M trj: '',i5,'' MOs '',2i3,'' IEE (eV) = '',F6.1, & + & '' heating time ='',F6.0,'' eTemp ='',F6.0)')nrun,i,mo1,mo2,Edum*autoev,dum,etemp + endif + Tav=Tav+Tsoll + tta=tta+dum + + xyzr (1:3,1:nuc,nrun)=xyz (1:3,1:nuc) + velor(1:3,1:nuc,nrun)=velo(1:3,1:nuc) + velofr( 1:nuc,nrun)=velof( 1:nuc) + eimpr ( nrun)=Edum + taddr ( nrun)=dum*fstoau + enddo + close(io_gs) + !---- + + dum = 0 + dums = Tav * 0.5 * 3 * nuc * kB / dble(nrun) + do i=1,nrun + dum=dum+(eimpr(i)-dums)**2 + enddo + + write(*,*) + write(*,*)nrun,' done.' + write(*,*) + + edum = Tav * 0.5_wp * 3 * nuc * kB / dble(nrun) + + ! output + !open(file='qcxms.log',newunit=io_log, status='replace') + write(*,*) + write(*,'('' average IEE (eV) +/- '',2F9.2)')edum*autoev,autoev*sqrt(dum/float(nrun-1)) + write(*,'('' average T (K) '',F9.1)')Tav/dble(nrun) + write(*,'('' average heating t (fs) '',F9.1)')tta/dble(nrun) + write(*,'('' tmax ps '',f9.1)')tmax/1000. + write(*,'('' # valence electrons '',i4 )')ihomo+nb + !write(io_log,'('' average IEE (eV) +/- '',2F9.2)')edum*autoev,autoev*sqrt(dum/float(nrun-1)) + !write(io_log,'('' average T (K) '',F9.1)')Tav/dble(nrun) + !write(io_log,'('' average heating t (fs)'',F9.1)')tta/dble(nrun) + !write(io_log,'('' tmax ps '',F9.1)')tmax/1000. + !write(io_log,'('' # valence electrons '',i4 )')ihomo+nb + + ! Check the IEE energy + if ( check ) then + open(file='eimp.dat', newunit= io_eimp) + + do i = 1, 1000 + write(io_eimp,*) i*70.0_wp/1000.0_wp,gaus(i) + enddo + + close(io_eimp) + + write(*,*) + write(*,*)'IEE distribution written to file ' + endif + + + !---- CID part --- + !no need for EIMP or TADD + elseif ( method == 3 .or. method == 4 )then ! iee + + do i = 1, ndumpGS + + ! read structure and velo from previous GS MD + do k = 1, nuc + read ( io_gs, *) ( xyz(j,k), j=1,3 ), ( velo(j,k), j=1,3 ) + enddo + + if ( icalc(i) == 0 ) cycle + if ( nrun == ntraj ) exit + + nrun=nrun+1 + xyzr (1:3,1:nuc,nrun)=xyz (1:3,1:nuc) + velor(1:3,1:nuc,nrun)=velo(1:3,1:nuc) + velofr( 1:nuc,nrun)=velof( 1:nuc) + eimpr ( nrun)=0.0_wp + taddr ( nrun)=0.0_wp + enddo + + close(io_gs) + + write(*,*) + write(*,*) nrun,' done.' + write(*,*) + + !Take out the taddr and eimp for CID + taddr = 0.0d0 + eimpr = 0.0d0 + + endif iee !CID + !---- + + + ! assume 5000 steps per trj + write(*,'(/,'' Estimated single core run time (h/d)'', & + & F8.1,F8.2,/)') & + & (w2-w1)*5000*ntraj/3600.0_wp, & + & (w2-w1)*5000*ntraj/3600.0_wp/24.0_wp + + if ( nrun /= ntraj ) then + write(*,*) nrun,ntraj + stop 'nrun <> ntraj' + endif + + if(check) stop 'normal termination of QCxMS' + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! !create the directories + call system('rm -rf TMPQCXMS') + call system('mkdir TMPQCXMS') + + write(*,*) 'generating temporary dirs in TMPQCXMS ...' + write(*,*) + + do i = 1, ntraj ! copy all needed information to temporary dirs + call mdtmpdir(i) + if ( prog == 8 ) call copyorc(i) !for xtb2 - orca setup is fine + if ( prog == 7 ) call copyorc(i) !for xtb - orca setup is fine + if ( prog == 6 ) call copyorc(i) !for cal lxtb - orca setup is fine + if ( prog == 5 ) call copyorc(i) + if ( prog == 4 ) call copymsindo(i) + if ( prog == 3 ) call copyorc(i) + if ( prog == 2 ) call copytm (i) + if ( prog /= 2 .and. iprog == 2 ) call copytm_ip(i) + if ( prog == 1 ) call copymop(i) + if ( prog == 0 ) call copytb (i) + + ! write coords, velo and counter to starting info file + call wrstart(i,nuc,xyzr(1,1,i),velor(1,1,i),velofr(1,i),eimpr(i),taddr(i)) + enddo + + ! sum up the information at the end of creating tmp directories (call #2) + call info_sumup(ntraj, tstep, tmax, Tinit, trelax, eimp0, & + & ieeatm, iee_a, iee_b, eimpact, ESI, tempESI, FullAuto, & + & nfragexit, iprog, nuc, velo, mass) + + + write(*,*) + call version(2) + write(*,*) + stop ' --- normal termination of QCxMS --- ' +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! END QCxMS set-up call (2) +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! +! do production runs +! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + else !prun - if production run == .true. + + ! check whether methods are suitable with codes in input + if ( method == 2 ) then + if ( prog == 0 ) then + stop 'Exit: DEA is not suitable with DFTB' + elseif ( prog == 1 ) then + stop 'Exit: DEA is not suitable with MOPAC' + elseif ( prog == 4 ) then + stop 'Exit: DEA is not suitable with MSINDO' + elseif ( prog == 5 ) then + stop 'Exit: DEA is not suitable with MNDO99' + elseif ( prog == 6 ) then + stop 'Exit: DEA is not suitable with (call) XTB' + elseif ( prog == 7 ) then + !stop 'Exit: DEA is not suitable with XTB' + elseif ( prog == 8 ) then + !stop 'Exit: DEA is not suitable with XTB2' + elseif ( prog == 2 ) then + stop 'Exit: DEA is not suitable with TURBOMOLE' + endif + + !method .eq. 3 = CID + elseif ( method == 3 .or. method == 4 ) then + if ( prog == 0 ) then + stop 'Exit: CID is not suitable with DFTB' + elseif ( prog == 5 .and. gas%Iatom /= 6 .and. gas%Iatom /= 0 ) then !MNDO99 + stop 'Exit: CID with MNDO99 only with N2 or He' + !elseif (prog == 4) then + ! stop 'Exit: CID is not suitable with MSINDO' + endif + endif + + ! save the coord file (using TMOL) into coord.original, because it will be overwritten + if (iprog == 2) call system('cp coord coord.original') + + ttime = 0 + nmax0 = nmax + icoll = 0 + isec = 0 + asave ='NOT USED' + tcont = 0 + chrgcont = 1.0 + num_frags = 0 + coll_counter = 0 + frag_counter = 0 + + call timing(t1,w1) + + ! Read the qcxms.start file + call rdstart(itrj,nuc,xyz,velo,velof,tadd,eimp) + + if ( method == 3 .or. method == 4 ) then + res_name = 'qcxms_cid.res' + else + res_name = 'qcxms.res' + endif + + open(file = res_name, newunit = io_res, status='replace') + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!! !!!!!!!!!! !!!!!!!!!!! +!!!!!!! !!!!!!!!!! !!!!!!!!!! !!!!!!!!!!! +!!!!!!! !!!!!!!!!! !!!!!!!!!! !!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!! !!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!! !!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!! !!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!!!!! !!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!! !!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! !!!!!!!!! !!!!!!!! +!!!!!!! !!!!!!!!!! !!!!!!!!!! !!!!!!!!! !!!!!!!! +!!!!!!! !!!!!!!!!! !!!!!!!!!! !!!!!!!!!!! +!!!!!!! !!!!!!!!!! !!!!!!!!!! !!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +! Initialize QM code for production runs +! Note; if method=3 (CID) then the initalizing is done within cid.f +! instead of inside the main. The reason is to avoid +! declaring the impact-atom related variables inside main. +! The cid module is called dependend on the number of collisions it +! undergoes. +!ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc + +! Go into CID module +mCID:if ( method == 3 .or. method == 4 ) then + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + tadd = 0.0_wp !should be 0 anyway. + eimp = 0.0_wp !should be 0 anyway. + velof = 0.0_wp + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + if ( method == 3 ) mchrg = 1 + if ( method == 4 ) mchrg = -1 + + collisions = 0 + + edum = 0 + + !cccccccccccccccccccccccccccccccccccccccccccccccccc + ! Do ESI MD if ESI larger than 0 + !cccccccccccccccccccccccccccccccccccccccccccccccccc + ! re-initialize the GBSA module + ! if (lgbsa == .true.)then + ! call init_gbsa(nuc,iat,solvent,gsolvstate,tinit) + ! endif + +noESI: if (.not. No_ESI )then + + write(*,*) '' + write(*,*) '# ## ### ## # ## ### ## # ##' + write(*,*) '# ESI simulation turned ON #' + write(*,*) '# ## ### ## # ## ### ## # ##' + write(*,*) '' + + call ekinet(nuc,velo,mass,edum,t) + edum = t * (0.5 * 3 * nuc *kB * autoev) + ENe(1) = edum + + if (ESI == 0 .and. tempESI == 0 ) then + call random_seed() + call random_number(a) + + b = nuc / 10.0 + dep = nint(b) + if ( b < 2.0_wp ) dep = 1 ! hard coded for small molecules + + ! Make random energy depending on molecular size + if (dep == 1) rand_int = 1 + FLOOR(2*a) ! 1-2 + if (dep == 2) rand_int = 2 + FLOOR(2*a) ! 2-3 + if (dep == 3) rand_int = 3 + FLOOR(3*a) ! 3-5 !höher für anderen bereich + if (dep == 4) rand_int = 3 + FLOOR(4*a) ! 3-6 + if (dep >= 5) rand_int = 4 + FLOOR(5*a) ! 4-8 + + !write(*,*) 'DEP', dep + + write(*,'('' Randomly Scaling internal energy: '')') + write(*,'(50(''-''))') + write(*,'('' Inner Energy before : '', f14.6, a3)') ENe(1), ' eV' + write(*,'('' Temperature before : '', f14.6, a3)') T, ' K' + write(*,'(50(''-''))') + write(*,'('' Wanted value Energy : '', i4, a3)' ) rand_int, ' eV' + write(*,'(50(''-''))') + + edum = rand_int - edum + if (edum > 0) then + E_Scale = vary_energies(edum, 0.1_wp) + if (rand_int == 0) E_Scale = 0 + write(*,'('' Scaling to inner Energy : '', f14.6,a3)') E_Scale+ENe(1),' eV' + else + write(*,*) ' ! No Scaling ! ' + E_Scale = 0.0_wp + endif + + elseif ( ESI > 0.0_wp ) then + edum = (ESI - edum) + if ( edum <= 0.4_wp ) then !do not scale if energy is low + write(*,'(''No Scaling required ...'')') + E_Scale = 0.0_wp + else + + write(*,'(''! Scaling internal energy !'')') + write(*,'(50(''-''))') + write(*,'('' Inner Energy before : '',f14.6,a3)') ENe(1), ' eV' + write(*,'('' Temperature before : '',f14.6,a3)') T, ' K' + write(*,'(50(''-''))') + write(*,'(''Wanted value Energy : '',f14.6,a3)') ESI, ' eV' + write(*,'(50(''-''))') + + if ( NoScale ) then ! No distribution of ESI + E_Scale = edum + else + E_Scale = vary_energies(edum, 0.2_wp) + endif + write(*,'('' Scaling to inner Energy : '', f14.6,a3)') E_Scale+ENe(1),' eV' + endif + + elseif ( tempESI > 0 ) then + ESI = 0 + write(*,'(''! Scaling Temperature !'')') + write(*,'(50(''-''))') + write(*,'('' Inner Energy before : '',f14.6,a3)') ENe(1), ' eV' + write(*,'('' Temperature before : '',f14.6,a3)') T, ' K' + write(*,'(50(''-''))') + write(*,'('' Wanted value Temperature : '', f14.6,a3)') tempESI,'K' + write(*,'(50(''-''))') + edum = tempESI - t + edum =(3 * 0.5 * edum * nuc* kB)/evtoau + E_Scale = vary_energies(edum, 0.2_wp) + write(*,'(''Scaling to inner Energy : '',f14.6,a3)') E_Scale+ENe(1),' eV' + endif + + if ( tempESI > 0 .and. ESI > 0 ) then + write(*,*) 'Cannot provide both, Energy and Temp.!' + stop + endif + + if (E_Scale <= 0) E_Scale = 0 + + tScale = (E_Scale * 2.0d0/3.0d0) /(nuc * kB * autoev) + ENe(4) = tScale + tScale = tScale + T + write(*,'('' Scaling to Temperature : '', f14.6,a3)') tScale,' K' + write(*,*) ' ' + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Do the ESI pre-MD to scale to the energy given + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +doESI: if ( E_Scale > 0 ) then + +ESI_loop: do + isec = isec + 1 + + write(*,*)'Trajectory: ', itrj + write(*,'(/,80(''=''))') + write(*,*)'Heating trajectory ',isec + write(*,'(80(''=''),/)') + write(*,*)'initial Cartesian coordinates:' + + do i=1,nuc + write(*,'(i3,3f10.5,4x,a2,f10.3)')& + & i,xyz(1,i),xyz(2,i),xyz(3,i),toSymbol(iat(i)),mass(i)/amutoau + enddo + + write(*,'(/,'' statistical charge = '',F10.4,/)')chrgcont + + ! HS-UHF ini for closed-shells allowed + mspin=0 + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + + ! a second attempt if this fails + if ( .not. iniok ) then + iniok=.false. + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + if(.not.iniok) stop 'fatal QC error. Must stop!' + endif + + if (.not. TempRun)then + + if (isec == 1)then + prestep = nint(ENe(4)/100) + prestep = prestep*300 + starting_MD = .true. + else + prestep=simMD + starting_MD = .false. + if(fragstate == 2) prestep=simMD/2 + endif + + elseif (TempRun .and. isec == 1) then + prestep=simMD + starting_MD = .true. + elseif (TempRun .and. isec > 1) then + starting_MD = .false. + if(fragstate == 2) prestep = prestep/2 + endif + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !! Pre-CID MD Loop => ESI MD + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + call md(itrj,icoll,isec,nuc,prestep,xyz,iat,mass,imass,mchrg, & + & grad,velo,velof,list,tstep,j,nfragexit,fragm,fragf, & + & fragat,dumpstep,etempin,mdok,chrg,spin,axyz,tscale,tadd, & + & eimp,.false.,Tav,Epav,Ekav,ttime,aTlast,fragstate,dtime, & + & ECP,starting_MD,0.0d0) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + write(*,'(/10x,''Results'',/,'' average Ekin '',F12.6)')Ekav + write(*,'('' average Epot '',F12.6)')Epav + write(*,'('' average Etot '',F12.6)')Epav+Ekav + write(*,'('' average T (acc.)'',F12.1)')Tav + !write(*,'('' Temp without acc '',F12.1)')new_Temp + write(*,'('' average last T'',F12.1)')aTlast + call ekinet(nuc,velo,mass,edum,t) + ENe(3) = (t*(0.5*3*nuc*kB))/evtoau + write(*,'('' final inner E'',F12.6)')ENe(3) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! printout and count + if(mdok)then + + call manage_fragments(nuc, iat, xyz, axyz, chrg, spin, mass, imass, & + & iprog, aTlast, itrj, icoll, isec, list, chrgcont, & + & tcont, nfrag, metal3d, ECP, btf, maxsec, dtime, asave, io_res ) + + write(*,*) + + !If MD fails + else + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*)'something went wrong! Dont worry, the run' + write(*,*)'is just not further counted.' + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + !if(index(asave,'NOT USED') == 0)write(42,'(a)')asave + !fail = .true. + !exit + stop + endif + + ! Save the new coordinates + k=0 + dum=0 + cema=0 + if (tcont > 0) then + do i = 1, nuc + j = list(i) + if(j == tcont) then + k = k + 1 + xyzn (1:3,k) = xyz (1:3,i) + velon(1:3,k) = velo(1:3,i) + iatn ( k) = iat ( i) + massn( k) = mass( i) + imassn( k) = imass( i) + dum = dum + iatn(k) + cema(1:3) = cema(1:3) + xyzn(1:3,k) * iatn(k) + endif + enddo + + ! reset number of atoms + nuc=k + ! count number of fragmentations + coll_counter = coll_counter + 1 + write(*,*) 'Number of frag Processes',coll_counter + write(*,*) 'Fragmentation in ESI MD' + + elseif (tcont == 0) then + do i = 1, nuc + xyzn (1:3,i) = xyz (1:3,i) + velon(1:3,i) = velo(1:3,i) + iatn ( i) = iat ( i) + massn( i) = mass( i) + imassn( i) = imass( i) + dum = dum + iatn(i) + cema(1:3) = cema(1:3) + xyzn(1:3,i) * iatn(i) + enddo + endif + + ! move to Center-of-mass + cema(1:3) = cema(1:3) / dum + + + ! reduce the simulation time + if ( nuc <= 6 ) nmax = nmax0 / 4 !CID may fragment more + + ! do not continue with small fragments + if ( nuc <= 5 ) then + small = .true. + exit + endif + + ! do not continue with low masses/resolution of instrument (user) + if ( sum(mass(1:nuc)) / amutoau <= minmass ) then + littlemass = .true. + exit + endif + + ! reallocate the variables, as they change for smaller systemsizes + deallocate(xyz,axyz,grad,velo,velof,chrg,spin,iat,list,mass,imass) + + allocate(xyz (3,nuc), & + & axyz(3,nuc), & + & grad(3,nuc), & + & velo(3,nuc), & + & velof(nuc), & + & chrg(nuc), & + & spin(nuc), & + & iat (nuc), & + & list(nuc), & + & imass(nuc), & + & mass(nuc)) + + do i=1,3 + xyz(i,1:nuc) = xyzn (i,1:nuc) - cema(i) + enddo + + velo(1:3,1:nuc) = velon(1:3,1:nuc) + iat ( 1:nuc) = iatn ( 1:nuc) + mass( 1:nuc) = massn( 1:nuc) + imass( 1:nuc) = imassn( 1:nuc) + + + ! Check fragmentation state and chose what to do + if (tcont > 0) then + cycle ESI_loop ! CYCLE the MD loop if fragmentation happend + else + exit ESI_loop ! EXIT the MD loop if nothing happend + endif + + enddo ESI_loop ! ENDDO loop the MD module + + if ( TempRun .or. small .or. isec > 2 ) then + if( index(asave,'NOT USED') == 0 ) then + write(io_res,'(a)')asave + endif + endif + + endif doESI ! ENDIF E_Scale gt 0 + + endif noESI ! ENDIF No_ESI + + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! Caclulate number of collisions +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +cnt: if (.not. TempRun .and. .not. small .and. isec < 3) then + + starting_md = .false. + save_MD = simMD + new_counter = 0 + + ! Full Auto = Total Program control depending on mol. size, pressure cham. length etc. +auto: if ( FullAuto .and. Collauto )then + + write(*,*) 'Collisions set to automatic' + + ! Calculate radius as distance between COM and Atom that is the farest away from the COM + call collision_setup(nuc,iat,xyz,mass,rtot,cross,mfpath,calc_collisions) + + ! distribute the no. of coll. to randomize a bit + collisions = vary_collisions(calc_collisions) + + !write(*,'(/,80(''-''))') + + ! Coll Auto = Other run modes + elseif ( CollAuto .and. .not. FullAuto) then + collisions = set_coll ! starting coll are user set (default = 10) + !write(*,'(/,80(''-''))') + !write(*,*) 'Max. No of collisions : ', collisions + + elseif ( .not. CollAuto .and. .not. FullAuto ) then + + ! Users choose the fragmentation amount for all mod(itrj,x) runs + ! The entire spectrum is pieced together from 3 different amount of fragmentations +noauto: if ( CollSec(1) /= 0 ) then + write(*,'(/,80(''-''))') + write(*,*) '!!! Number of fragmentations are user set !!!' + if (mod(itrj,20) == 0)then !all 20 runs are stopped after CollSec(3) fragmentations + collisions = 10 + new_counter = CollSec(3) + elseif (mod(itrj,3) == 0)then !all 3 runs are stopped after CollSec(3) fragmentations + collisions = 10 + new_counter = CollSec(2) + else + collisions = 10 + new_counter = CollSec(1) ! The rest is stopped after CollSec(1) fragmentation + write(*,*) 'Amount of Fragmentaions set', new_counter + endif + + ! Users chose the amount of collisions for different amount (percent) of runs + ! The entire spectrum is pieced together from 3 different amounts of collisions + elseif(CollNo(1) /= 0)then + write(*,'(/,80(''-''))') + write(*,*) '!!! Amount of entire collisions are set !!!' + write(*,*) '!!! i.e. M+ AND fragment-gas-coll (fgc) !!!' + + if (mod(itrj,10) == 0) then ! every 10th run has CollNo(3) number of collisions + collisions = CollNo(3) + elseif (mod(itrj,3) == 0) then ! every 3rd run has CollNo(2) number of collisions + collisions = CollNo(2) + else + collisions = CollNo(1) ! The rest is stopped after CollNo(1) collisions + endif + + new_counter = 0 ! Set to 0 so exit condition will be skipped + + ! Users chose the maximum amount of collisions between M+ and Gas + ! There will be NO (fgc) collisions as soon as a fragmentation occurs !!! + elseif ( MaxColl /= 0 ) then + write(*,'(/,80(''-''))') + write(*,*) '!!! M+ collisions are user set !!!' + collisions = MaxColl + new_counter = 1 + + endif noauto + + else + write(*,*) 'Number of fragmentations (CollSec) and Number of collisions (CollNo) cant be set both!' + stop + endif auto + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Start Loop for CID collision and subsequent MD simulation +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +cidlp: do + if(icoll /= 0)then + write(*,*) ' ' + write(*,*) ' ' + endif + + isec = 1 + icoll=icoll+1 + fragstate = 0 + simMD = save_MD + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Write Coordinates + write(*,'(80(''=''))') + write(*,'(6x,a10,2x,i4,6x,a9,2x,i2,1x,a1,i2)')& + & 'trajectory ',itrj, 'collision ',icoll,'/',collisions + write(*,'(80(''=''),/)') + write(*,*)'initial Cartesian coordinates:' + + do i = 1, nuc + write(*,'(i3,3f10.5,4x,a2,f10.3)')& + & i,xyz(1,i),xyz(2,i),xyz(3,i),toSymbol(iat(i)),mass(i)/amutoau + enddo + + + ! First collision + write(*,'(/,'' statistical charge = '',F10.4,/)')chrgcont + + ! set the direction for the CID module after the first coll + if ( icoll /= 1 ) then + direc = cm2(:) - cm1(:) + direc = direc/norm2(direc) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Call CID module + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + call cid(nuc,iat,mass,xyz,velo,tstep,mchrg,eTempin, & + & stopcid,Eimpact,axyz,ttime,eExact,ECP, & + & vScale,MinPot,ConstVelo,cross, & + & mfpath,rtot,chrg,icoll,collisions,direc,new_velo,avgT, & + & calc_collisions,imass) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + new_temp = avgT + + ! Grad failure (too big steps) + if ( stopcid ) write(*,*) 'Error occured in the CID module' + + ! END STUFF HERE + if ( stopcid ) exit + + call manage_fragments(nuc, iat, xyz, axyz, chrg, spin, mass, imass, & + & iprog, aTlast, itrj, icoll, isec, list, chrgcont, & + & tcont, nfrag, metal3d, ECP, btf, maxsec, dtime, asave, io_res) + + + ! still have to figure out how to calculate the avg. xyz coords + !write(*,*) 'AVG XYZ' + !write(*,*) nuc + !write(*,*) + !do i = 1,nuc + ! write(*,*) trim(asym(iat(i))) & + ! ,' ',axyz(1,i)* autoaa & + ! ,' ',axyz(2,i)* autoaa & + ! ,' ',axyz(3,i)* autoaa + !end do + + + k = 0 + dum = 0 + cema = 0 + + if ( tcont > 0 ) then + do i = 1, nuc + j = list(i) + if ( j == tcont ) then + k = k + 1 + xyzn (1:3,k) = xyz (1:3,i) + velon(1:3,k) = velo(1:3,i) + iatn ( k) = iat ( i) + massn( k) = mass( i) + imassn( k) = imass( i) + dum = dum + iatn(k) + cema(1:3) = cema(1:3) + xyzn(1:3,k) * iatn(k) + endif + enddo + + ! reset number of atoms + nuc=k + ! count number of fragmentations + coll_counter = coll_counter + 1 + write(*,*) 'Number of frag Processes',coll_counter + write(*,*) 'Fragmentation in ESI MD' + + elseif (tcont == 0) then + do i = 1, nuc + xyzn (1:3,i)=xyz (1:3,i) + velon(1:3,i)=velo(1:3,i) + iatn ( i)=iat ( i) + massn( i)=mass( i) + imassn( i)=imass( i) + dum =dum+iatn(i) + cema(1:3) =cema(1:3)+xyzn(1:3,i)*iatn(i) + enddo + endif + + ! move to Center-of-mass + cema(1:3) = cema(1:3) / dum + + ! do not continue with small fragments + if ( nuc <= 5 ) then + small = .true. + exit + endif + + ! do not continue with low masses/resolution of instrument (user) + if ( sum(mass(1:nuc)) / amutoau <= minmass ) then + littlemass = .true. + exit + endif + + + ! reallocate the variables, as they change for smaller systemsizes + ! and for better visibility in the MD visualization + deallocate(xyz,axyz,grad,velo,velof,chrg,spin,iat,list,mass,imass) + + allocate(xyz (3,nuc), & + & axyz(3,nuc), & + & grad(3,nuc), & + & velo(3,nuc), & + & velof(nuc), & + & chrg(nuc), & + & spin(nuc), & + & iat (nuc), & + & list(nuc), & + & imass(nuc), & + & mass(nuc)) + + do i = 1, 3 + xyz(i,1:nuc) = xyzn (i,1:nuc) - cema(i) + enddo + + velo(1:3,1:nuc) = velon(1:3,1:nuc) + iat ( 1:nuc) = iatn ( 1:nuc) + mass( 1:nuc) = massn( 1:nuc) + imass( 1:nuc) = imassn( 1:nuc) + + + + if ( small ) exit + if ( littlemass ) exit + + ! We do not cycle the CID module, because we want to calculate + ! the mean-free-path in between collisions + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!! Mean-free-path MD !!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! Loop MD simulations if fragmentation occurs until nothing happens +MFPloop: do + isec = isec + 1 + + if ( fragstate == 2 ) simMD = simMD / 2 + + ! calculate the center-of-mass and reset for correct collision sim + call cofmass(nuc,mass,xyz,cm) + cm1(:) = cm(:) + + write(*,'(/,80(''=''))') + write(*,*)' Collision ',icoll,' MD trajectory ',isec + write(*,'(80(''=''),/)') + write(*,*)'initial Cartesian coordinates:' + + do i = 1, nuc + write(*,'(i3,3f10.5,4x,a2,f10.3)')i,xyz(1,i),xyz(2,i),xyz(3,i), & + & toSymbol(iat(i)) , mass(i) * autoamu + enddo + + write(*,'(/,'' statistical charge = '',F10.4,/)')chrgcont + + ! HS-UHF ini for closed-shells allowed + mspin=0 + + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + + ! a second attempt if this fails + if ( .not. iniok ) then + iniok=.false. + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + if ( .not. iniok ) stop 'fatal QC error. Must stop!' + endif + + ! do production MD + Tdum=0 + + ! scale the sim MD if fragmentation occurs + ! if (isec == 2) simMD =int(simMD/2) + ! if (isec == 3) simMD =int(simMD/3) + ! if (isec == 4) simMD =int(simMD/4) + ! if (isec == 3) simMD =int(simMD/2) + ! if (isec == 4) simMD =int(simMD/3) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !! Do Mean-free-path (MFP) MD with simMD timesteps + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + call md(itrj,icoll,isec,nuc,simMD,xyz,iat,mass,imass,mchrg,grad,& + & velo,velof,list,tstep,j,nfragexit, & + & fragm,fragf,fragat,dumpstep,etempin, & + & mdok,chrg,spin,axyz, & + & Tdum,tadd,eimp,.false.,Tav,Epav,Ekav,ttime,aTlast, & + & fragstate,dtime,ECP,.false.,new_velo) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + write(*,'(/10x,''Results'',/,'' average Ekin '',F12.6)')Ekav + write(*,'('' average Epot '',F12.6)')Epav + write(*,'('' average Etot '',F12.6)')Epav+Ekav + write(*,'('' average T (acc.)'',F12.1)')Tav + write(*,'('' Temp without acc '',F12.1)') new_Temp + write(*,'('' average last T'',F12.1)')aTlast + + ! if (isec == 2) simMD = simMD*2 + ! if (isec == 3) simMD = simMD*3 + ! if (isec == 4) simMD = simMD*4 + ! if (isec == 3) simMD =simMD*2 + ! if (isec == 4) simMD =simMD*3 + + ! calculate the new center-of-mass as reference + call cofmass(nuc,mass,xyz,cm) + cm2(:) = cm(:) + !!! + + ! cm_out = sqrt(cm2(1)**2+cm2(2)**2+cm2(3)**2) + !. - sqrt(cm1(1)**2+cm1(2)**2+cm1(3)**2) + ! + ! new_velo = (cm_out / (ttime*fstoau)) / mstoau + ! new_velo = (cm_out / (2000*fstoau)) / mstoau + ! ttime=0 ! Set the md time to 0 for correct simulation time (maybe change) + + + ! printout and count + if(mdok)then + call manage_fragments(nuc, iat, xyz, axyz, chrg, spin, mass, imass, & + & iprog, aTlast, itrj, icoll, isec, list, chrgcont, & + & tcont, nfrag, metal3d, ECP, btf, maxsec, dtime, asave, io_res ) + + !If MD fails + write(*,*) + else + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*)'something went wrong! Dont worry, the run' + write(*,*)'is just not further counted.' + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + stop + endif + + ! Save the new coordinates + k = 0 + dum = 0 + cema = 0 + + if ( tcont > 0 ) then + do i = 1, nuc + j = list(i) + if ( j == tcont ) then + k = k + 1 + xyzn (1:3,k) = xyz (1:3,i) + velon(1:3,k) = velo(1:3,i) + iatn ( k) = iat ( i) + massn( k) = mass( i) + imassn( k) = imass( i) + dum = dum+iatn(k) + cema(1:3) = cema(1:3) + xyzn(1:3,k) * iatn(k) + endif + enddo + + ! reset number of atoms + nuc = k + ! count number of fragmentations + coll_counter = coll_counter + 1 + write(*,*) 'Number of frag Processes',coll_counter + write(*,*) 'Fragmentation in ESI MD' + + elseif ( tcont == 0 ) then + do i = 1, nuc + xyzn (1:3,i) = xyz (1:3,i) + velon(1:3,i) = velo(1:3,i) + iatn ( i) = iat ( i) + massn( i) = mass( i) + imassn( i) = imass( i) + dum = dum+iatn(i) + cema(1:3) = cema(1:3)+xyzn(1:3,i)*iatn(i) + enddo + endif + + ! move to Center-of-mass + cema(1:3) = cema(1:3) / dum + + ! reduce the simulation time + if ( nuc <= 6 ) nmax = nmax0 / 4 !CID may fragment more + + ! do not continue with small fragments + if ( nuc <= 5 ) then + small = .true. + exit + endif + + ! do not continue with low masses/resolution of instrument (user) + if ( sum(mass(1:nuc)) / amutoau <= minmass ) then + littlemass = .true. + exit + endif + + ! reallocate the variables, as they change for smaller systemsizes + deallocate(xyz,axyz,grad,velo,velof,chrg,spin,iat,list,mass,imass) + + allocate(xyz (3,nuc), & + & axyz(3,nuc), & + & grad(3,nuc), & + & velo(3,nuc), & + & velof(nuc), & + & chrg(nuc), & + & spin(nuc), & + & iat (nuc), & + & list(nuc), & + & imass(nuc), & + & mass(nuc)) + + do i = 1, 3 + xyz(i, 1:nuc) = xyzn (i,1:nuc) - cema(i) + enddo + + velo(1:3,1:nuc) = velon(1:3,1:nuc) + iat ( 1:nuc) = iatn ( 1:nuc) + mass( 1:nuc) = massn( 1:nuc) + imass( 1:nuc) = imassn( 1:nuc) + + + ! chose what to do + if ( tcont > 0 ) then + cycle MFPloop ! CYCLE the MD loop if fragmentation happend + else + exit MFPloop ! EXIT the MD loop if nothing happend + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + enddo MFPloop ! ENDDO loop the MD module + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Define some stopping criteria for the collisions + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! 1.) If the fragments become too small + if ( small ) exit + if ( littlemass ) exit + + + ! 2.) If the velocity or the !COM Energy! get too low + summass = 0 + + do i = 1, nuc + summass = summass + mass(i) + enddo + + E_KIN = 0.5_wp * summass * (( new_velo * mstoau )**2) + beta = gas%mIatom / (gas%mIatom + summass) + E_COM = (beta * E_KIN) * autoev + !write(*,*) 'BETA : ',beta + !write(*,*) 'ECOM (eV) : ', E_COM + !write(*,*)'NEW VELO MD:', new_velo + + + if ( new_velo <= 800 .or. E_COM <= 0.4 .and. MinPot == 0 ) then + if(index(asave,'NOT USED') == 0)then + write(io_res,'(a)')asave + endif + write(*,*) ' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*) ' ! Low velocity and thus low E(COM) !' + write(*,*) ' -> The velocity',new_velo, '<- !' + write(*,*) ' -> E_COM ',E_COM, '<- !' + write(*,*) ' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + exit + endif + + ! 3.1.) If the number of fragmentaion steps are exceeded + !Collauto == false + if ( .not. CollAuto .and. new_counter > 0 ) then + if ( coll_counter >= new_counter ) then + if ( index(asave,'NOT USED') == 0) then + write(io_res,'(a)')asave + endif + write(*,*) ' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*) ' Maximum number of fragmentations done. Exit.' + write(*,*) ' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + exit !Make this value depnendent on first nmbr of nucs + endif + endif + + ! 3.2.) If fragmentation occured, check the rest of the collisions + !Collauto == true + if (CollAuto .and. coll_counter > frag_counter)then + frag_counter = coll_counter + + ! Set-up collision number and vary the amount (cid.f90) + call collision_setup(nuc,iat,xyz,mass,rtot,cross,mfpath, & + & calc_collisions) + + collisions = vary_collisions(calc_collisions) + + !write(*,*) ' Radius Ion (m) : ', rtot + !write(*,*) ' Radius Gas Atom (m) : ', (rIatom/aatoau) * 1E-10 ! m + write(*,*) ' Cross-section (M+) (m²) : ', cross + write(*,*) ' Mean free path (m) : ', mfpath + write(*,*) ' chamber length (m) : ', cell%lchamb + !write(*,*) ' Number of collisions varied : ', collisions + + + ! Vary the amount of collisions depending on the amount of atoms + if (collisions > 0 .and. .not. FullAuto)then + call random_seed(numb) + call random_number(a) + + b = nuc / 10.0 + dep = nint(b) + + ! rand_int = (FLOOR((3+dep)*a)) ! Create a number between 0 and 2 + nuc/10 + ! if (nuc/10 == 1) rand_int = FLOOR(2*a) ! 0-3 + ! if (nuc/10 > 1) rand_int = FLOOR(5*a) ! 0-3 + ! if (nuc/10 > 3) rand_int = FLOOR(6*a) ! 0-3 + + + rand_int = FLOOR((dep+1)*a) ! 0-dep + write(*,'('' Random integer : '',I2)') rand_int + + collisions = icoll + rand_int !+ dep + numb=numb+1 + write(*,'('' Total no. collisions : '',i2)') collisions + endif + + + if (collisions == 0.and.icoll /= 1)then + write(*,*) 'Molecule to small for further collisions' + if(index(asave,'NOT USED') == 0)then + write(io_res,'(a)')asave + endif + exit + endif + endif + + ! 4.) If the max number of collisions is reached + if ( icoll >= collisions ) then + write(*,*)'-------------------------------------------------' + write(*,*)' Last MD is finished. All is written out' + write(*,*)'-------------------------------------------------' + write(io_res,'(a)')asave + + !if(num_frags == 0)then + ! write(*,*)'' + ! write(*,*)'------------------------------------------' + ! write(*,*)' No fragmentation in the simulation! ' + ! write(*,*)' Increase energy or time of sampling. ' + ! write(*,*)'------------------------------------------' + !endif + + exit cidlp ! End the collision routine + + elseif ( icoll /= collisions .and. tcont == 0 ) then + + write(*,*)'' + write(*,*)'--------------------------------------------------' + write(*,*)'-- NOTHING HAPPENED - Next collision simulation --' + write(*,*)'--------------------------------------------------' + + endif + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + enddo cidlp! ENDDO Collision routine +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! Write out too small molecules + if(small)then + if(index(asave,'NOT USED') == 0)then + write(io_res,'(a)')asave + endif + write(*,*)' run not continued because of small fragment(s)' + write(*,*)'' + endif + + ! Write out too light molecules + if(littlemass)then + if(index(asave,'NOT USED') == 0)then + write(io_res,'(a)')asave + endif + write(*,*)' run not continued because of resolution' + write(*,*) 'Input : ', minmass + write(*,*) 'Actual mass: ', sum(mass(1:nuc))/amutoau + write(*,*)'' + endif + + ! ERROR + if(stopcid)then + if(index(asave,'NOT USED') == 0)write(io_res,'(a)')asave + write(*,*)' run aborted, last structure saved ' + write(*,*)'' + endif + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + endif cnt ! ENDIF not temprun + endif mCID ! ENDIF CID MODULE (Method == 3) +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Start Electron ionization Routine +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!! !!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Start Electron ionization Routine +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +ei: if (method /= 3 .and. method /= 4)then + if (method == 0 .or. method == 1 ) mchrg = 1 ! EI + if (method == 2 ) mchrg = -1 ! DEA + +loop: do + isec=isec+1 + + write(*,'(/,80(''=''))') + write(*,*)' trajectory ',itrj,isec + write(*,'(80(''=''),/)') + write(*,*)'initial Cartesian coordinates:' + + do i = 1, nuc + write(*,'(i3,3f10.5,4x,a2,f10.3)')& + & i,xyz(1,i),xyz(2,i),xyz(3,i),toSymbol(iat(i)),mass(i)/amutoau + enddo + + write(*,'(/,'' statistical charge = '',F10.4,/)')chrgcont + + ! re- initialize the GBSA module + ! if (lgbsa)then + ! call ekinet(nuc,velo,mass,edum,t) + ! call init_gbsa(nuc,iat,solvent,gsolvstate,t) + ! endif + + ! HS- UHF ini for closed-shells allowed + mspin = 0 + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + + ! a second attempt if this fails + if ( .not. iniok ) then + iniok =.false. + call iniqm(nuc,xyz,iat,mchrg,mspin,betemp,edum,iniok,ECP) + if ( .not. iniok) stop 'fatal QC error. Must stop!' + endif + + if ( isec > 1 ) nfragexit = 2 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! do production MD + Tdum=0 + call md(itrj,0,isec,nuc,nmax,xyz,iat,mass,imass,mchrg,grad, & + & velo,velof,list,tstep,j,nfragexit, & + & fragm,fragf,fragat,dumpstep,etempin, & + & mdok,chrg,spin,axyz, & + & Tdum,tadd,eimp,.false.,Tav,Epav,Ekav,ttime,aTlast, & + & fragstate,dtime,ECP,.false.,0.0_wp) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + write(*,'(/10x,''Results'',/,'' average Ekin '',F12.6)')Ekav + write(*,'('' average Epot '',F12.6)')Epav + write(*,'('' average Etot '',F12.6)')Epav+Ekav + write(*,'('' average T '',F12.1)')Tav + write(*,'('' average last T'',F12.1)')aTlast + + ! printout and count +okmd: if(mdok)then + call manage_fragments(nuc, iat, xyz, axyz, chrg, spin, mass, imass, & + & iprog, aTlast, itrj, icoll, isec, list, chrgcont, & + & tcont, nfrag, metal3d, ECP, btf, maxsec, dtime, asave, io_res ) + + + ! this is likely to be wrong (too many fragmnets for EI) + if ( nfrag > 5 ) then + write(*,*)' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*)' !! something went wrong! Dont worry, the run !!' + write(*,*)' !! is just not counted. !!' + write(*,*)' !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + exit + endif + +frag: if(tcont > 0 .and. maxsec > 0)then + ! because IEE decreases, we can reduce the max length of + ! the trj by 20% for each generation + ! but not less than nmax(start)/2 + nmax=nmax-nmax0/5 + nmax=max(nmax,nmax0/2) + ! also if frag is small (see below) + + ! if nothing happened already in the last MD, make it short + if(fragstate == 2) nmax=nmax0/3 + + k=0 + dum=0 + cema=0 + do i=1,nuc + j=list(i) + if(j == tcont)then + k=k+1 + xyzn (1:3,k)=xyz (1:3,i) + velon(1:3,k)=velo(1:3,i) + iatn ( k)=iat ( i) + massn( k)=mass( i) + imassn( k)=imass( i) + dum =dum+iatn(k) + cema(1:3) =cema(1:3)+xyzn(1:3,k)*iatn(k) + endif + enddo + ! move to center-of-mass (CEMA) + cema(1:3) = cema(1:3) / dum + nuc=k + if(nuc <= 10) nmax=nmax0/10 + + ! do not continue with small fragments + if(nuc <= 3)then + if(index(asave,'NOT USED') == 0)write(io_res,'(a)')asave + write(*,*)' run not continued because of small fragment(s)' + exit + endif + + deallocate(xyz,axyz,grad,velo,velof,chrg,spin,iat,list,mass,imass) + + allocate(xyz (3,nuc), & + & axyz(3,nuc), & + & grad(3,nuc), & + & velo(3,nuc), & + & velof(nuc), & + & chrg(nuc), & + & spin(nuc), & + & iat (nuc), & + & list(nuc), & + & imass(nuc), & + & mass(nuc)) + + do i=1,3 + xyz(i,1:nuc)=xyzn (i,1:nuc)-cema(i) + enddo + velo(1:3,1:nuc)=velon(1:3,1:nuc) + iat ( 1:nuc)=iatn ( 1:nuc) + mass( 1:nuc)=massn( 1:nuc) + imass( 1:nuc)=imassn( 1:nuc) + velof=0 + tadd=0 + eimp=0 + + cycle loop !if fragmented + + else ! if No fragmentation + + exit loop ! exit the EI- MD loop + + endif frag + + else !If MD failed + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + write(*,*)'something went wrong! Dont worry, the run' + write(*,*)'is just not further counted.' + write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' + if(index(asave,'NOT USED') == 0)write(io_res,'(a)')asave + + exit loop + + endif okmd + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + enddo loop ! End the prod. run loop + + endif ei ! END IF the EI/DEA Module + + endif prun ! End the production run tree + +!ENDENDENDENDENDENDENDENDENDENDENDENDENDENDENDENDENDENDENDENDEND + + ! clear the node even when mdok=.F. ( is read by script) + call system('touch ready') + close(io_res) + close(io_log) + + + call timing(t2,w2) + write(*,'(/,'' wall time (min)'',F10.2 )')(w2-w1)/60.0_wp + write(*,'( '' # of QC calls '',I10 ,/)')calls + + call system('date') + call version(2) + write(*,*)'normal termination of QCxMS' + +end program QCxMS diff --git a/src/mass.f90 b/src/mass.f90 new file mode 100644 index 0000000..f269341 --- /dev/null +++ b/src/mass.f90 @@ -0,0 +1,62 @@ + +! set masses in vector mass +subroutine setmass(n,iat,mass,imass) + use xtb_atomic_masses + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + integer :: n,iat(n),i + integer :: imass(n) + + real(wp) :: mass(n) + + do i=1,n + if(imass(i).lt.0) then + mass(i)=atomic_mass(iat(i)) + else + mass(i)=imass(i) * amutoau + endif + enddo + +end + +! read mass from qcxms.in +subroutine read_isotopes(n,mass) +! use io_reader + use readcommon + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: n + integer :: nn,i,k,iat + integer :: mass(n) + integer :: io_in + + real(wp) :: xx(10) + + mass = -1 + + open(file='qcxms.in',newunit=io_in, status='old') + + do + read(io_in,'(a)',iostat=iocheck)line + if (iocheck < 0) exit !EOF + if (iocheck > 0) stop 'ERROR in read_isotopes' + + if(index(line,'isotop').ne.0)then + write(*,*) 'reading isotopic masses ...' + call readl(line,xx,nn) + k = 0 + do i = 1, nn/2 + k = k + 1 + iat = idint(xx(k)) + k = k + 1 + mass(iat) = idint(xx(k)) + enddo + endif + enddo + + close(io_in) + +end diff --git a/src/md.f90 b/src/md.f90 new file mode 100644 index 0000000..d77b828 --- /dev/null +++ b/src/md.f90 @@ -0,0 +1,522 @@ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! +! main MD part of the code with various subtleties (a big bug can +! occur in every line, be carefull!) +! the variable it determines the mode: +! -1 : M equilibration +! 0 : M sampling +! >0 : M+ fragmentation (most important) +! 9999 : M+ fragmentation trials(not used anymore) +! +! mdok is set true if the result should be taken +! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +subroutine md(it,icoll,isec,nuc,nmax,xyz,iat,mass,imass,mchrg,grad, & + velo,velof,list,tstep,totdump,nfragexit, & + fragm,fragf,fragat,dumpstep,etempin, & + mdok,achrg,aspin,axyz, & + Tsoll,tadd,eimp,restart,Tav,Epav,Ekav,ttime,aTlast, & + fragstate,dtime,ECP,starting_md,new_velo) + use common1 + use qcxms_impact, only: impactscale + use qcxms_fragments + use qcxms_mdinit, only: ekinet + use qcxms_utility, only: setetemp + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_constants + use xtb_mctc_symbols, only: toSymbol + implicit none + + integer :: nuc,iat(nuc),list(nuc) + integer :: nmax,it,k,totdump,icoll,isec + integer :: mchrg,dumpstep,nfragexit,fragstate + integer :: imass(nuc) + integer :: fragat(200,10) ! 100 elements+100 for isotopes, 10 fragments max per fragmentation + integer :: nstep,ndump,mdump,nfrag,i,j,avdump,kdump,vdump + integer :: screendump,nadd,morestep,more,spin,fconst + integer :: io_GS, io_OUT + + real(wp) :: xyz (3,nuc) + real(wp) :: grad(3,nuc) + real(wp) :: velo(3,nuc) + real(wp) :: axyz(3,nuc) + real(wp) :: velof(nuc) + real(wp) :: aspin(nuc) + real(wp) :: achrg(nuc) + real(wp) :: mass (nuc) + real(wp) :: fragm(10) + real(wp) :: fragT(10) + real(wp) :: tstep,tadd,eimp,aTlast,dtime + real(wp) :: T,Tav,Epav,Ekav,etempin,Tsoll,ttime + real(wp) :: Epot,Eerror,Ekin,Edum,dum,etemp,Eav,fadd + real(wp) :: Ekinstart + real(wp) :: avspin(nuc),avchrg(nuc),avxyz(3,nuc) + real(wp) :: sca + !!! CID Stuff + real(wp) :: diff_cm(3),cm_out + real(wp) :: cm(3),old_cm(3) + real(wp) :: new_velo,new_temp + real(wp) :: E_kin,E_kin_diff,summass + real(wp) :: Ekin_new,tinit + real(wp) :: E_int(10) +! real(wp), allocatable :: E_int(:) + + character(len=20) :: fname + character(len=80) :: fragf(10) + + logical err1,err2 + logical ECP + logical gradfail + logical starting_md + logical mdok,restart + + + + write(*,'(/13x''E N T E R I N G M D M O D U L E'',/)') + + mdok =.false. + nfrag=1 + ! status of fragments when run was ok (=0 is undefined) + ! 1: normal + ! 2: nothing happend for nfrag=2 for some time + fragstate=0 + + ! it=-1 : equilibration GS, no dump + ! it= 0 : GS for generating starting points + ! it> 1 : frag. MD + + ! MOLDEN file + if(it.eq.0) then + fname='trjM' + elseif(it.gt.0.and.it.lt.9999.and.icoll.lt.10)then + write(fname,'(''MDtrj.'',i4,''.'',i1,''.'',i1)')it,icoll,isec + if(it.lt.1000)write(fname,'(''MDtrj.'',i3,''.'',i1,''.'',i1)')it,icoll,isec + if(it.lt.100) write(fname,'(''MDtrj.'',i2,''.'',i1,''.'',i1)')it,icoll,isec + if(it.lt.10) write(fname,'(''MDtrj.'',i1,''.'',i1,''.'',i1)')it,icoll,isec + elseif(it.gt.0.and.it.lt.9999.and.icoll.ge.10)then + write(fname,'(''MDtrj.'',i4,''.'',i2,''.'',i1)')it,icoll,isec + if(it.lt.1000)write(fname,'(''MDtrj.'',i3,''.'',i2,''.'',i1)')it,icoll,isec + if(it.lt.100) write(fname,'(''MDtrj.'',i2,''.'',i2,''.'',i1)')it,icoll,isec + if(it.lt.10) write(fname,'(''MDtrj.'',i1,''.'',i2,''.'',i1)')it,icoll,isec + endif + if(it.ge.0.and.it.lt.9999) open (file = fname, newunit = io_OUT) + + ! this file is used to get the starting points = snapshots + if(it.eq.0)then + open (file = 'qcxms.gs', newunit = io_GS) + write(io_GS,*)nmax + endif + + ! ini Ekin + call ekinet(nuc,velo,mass,Ekin,T) + + if(it.eq.9999)Tsoll=T + if(method.eq.3.or.method.eq.4)Tsoll=Tsoll + Ekinstart=Ekin + + !if (method.eq.3 .and.it.gt.0.and.it.lt.9999)then + ! Ekin=esub + !endif !method.ne.3 + + ! in frag runs the electronic temp is set + if(it.gt.0.and.it.lt.9999)then + call setetemp(nfrag,eimp,etemp) + else + etemp=etempin + endif + ! CID mopac-pm6 behaves better without huge Electronic Temp. + !if(prog.eq.1.and.method.eq.3.and.temprun.eq..false.)then + ! write(*,*) 'NOTE:In MOPAC CID runs the electronic T. is set to constant 300 K' + ! etemp=300.0d0 + !endif + + ! ini Epot + spin=0 + call egrad(.true.,nuc,xyz,iat,mchrg,spin,etemp,Epot,grad,achrg,aspin,ECP,gradfail) + if(gradfail)write(*,*)'Gradient fails in MD 1' !Prob wont happen. Otherwise go into CID and save frags + if(Epot.eq.0) return + + ! do more more steps in a fragmentation run when nfragexit frag. + ! are already there (i.e. after forming 2 frags, a third often occurs fast) + more =250 + avdump =50 + screendump=100 + Tav =0 + Epav =0 + Ekav =0 + Edum =0 + Eerror =0 + nstep =0 + avchrg =0 + avspin =0 + aTlast =0 + morestep=0 + fconst =0 + dtime =0 + new_temp=0 + summass =0 + + ndump=dumpstep + kdump=avdump + vdump=avdump + + err1 = .false. + err2 = .false. + + ! Stuff for velocity + call cofmass(nuc,mass,xyz,old_cm) + do i = 1,nuc + summass = summass + mass(i) + enddo + E_kin = 0.5 * summass * ((new_velo*mstoau)**2) + E_kin_diff = Ekin - E_kin + new_temp = (2*E_kin_diff) / (3 *kB* nuc) + if(method.eq.3.and.icoll.gt.0)Ekin = E_kin_diff + if(method.eq.4.and.icoll.gt.0)Ekin = E_kin_diff + + ! no additional calcs in ftemp (trial) runs + if(it.eq.9999)morestep=more+1 + + ! add the e-hit energy in the first MD steps linearly + if(it.gt.0.and.it.lt.9999)then + write(*,'(''Eimp (eV) = '',F6.1,5x,''tauIC (fs) = '',F6.0,6x,''nstep = '',i7,/)')eimp*autoev,tadd/fstoau,nmax + nadd=(tadd+tstep)/tstep-1 + fadd=tstep/(tadd+tstep) + write(*,'(''avcycle = '',i4,'' more = '',i4,/)')avdump,more + else + nadd =0 + velof=1.0d0 + screendump=500 + endif + mdump=screendump + + + write(*,'(''step time [fs]'',4x,''Epot'',7x,''Ekin'',7x,''Etot'',4x,''error'',2x,''#F eTemp frag. T'')') + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! MD loop + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + do k=1,nmax + + T=Ekin/(0.5*3*nuc*kB) + ! in frag runs the electronic temp is set + if(it.le.0.or.it.eq.9999)then + etemp=etempin + !in mopac cid the elc temp should be 300 ! True? And Negative ion?= + if(prog.eq.1.and.method.eq.3)then + etemp=300.0d0 + endif + endif + + Tav =Tav+T + Epav=Epav+Epot + Ekav=Ekav+Ekin + if(nstep.gt.nadd)then + Edum=Edum+Epot+Ekin + Eav =Edum/float(nstep-nadd) + else + Eav=Epot+Ekin + endif + Eerror=Eav-Epot-Ekin + + ! Avg. Temp. + if(nfrag.eq.1)fragT(1)=Tav/k + + ! check av. Etot + ! Eerror=Eav-Epot-Ekin + if(it.eq.9999.or.it.lt.0) Eerror = 0 + if(starting_md ) Eerror = 0 + + ! an error ocurred (normally failed to achieve SCF) + if (Epot.eq.0) err1 = .true. + if(method.ne.3.or.method.ne.4)then + if (abs(Eerror).gt.0.1.and.it.ne.9999) err2 = .true. + else + if (abs(Eerror).gt.0.2.and.it.ne.9999) err2 = .true. + endif + + if(err1.or.err2) then + ! in case of errors take the traj anyway if fragments have been produced + if( (nfrag.gt.1.and.nfrag.le.4).or. isec.gt.1 ) then + write(*,8000)nstep,nstep*tstep/fstoau,Epot,Ekin,Epot+Ekin,Eerror,nfrag,etemp,fragT(1:nfrag) + write(*,*)'EXIT DUE TO SCF CONVERGENCE PROBLEM' + write(*,*)'OR LARGE MD INTEGRATION ERROR.' + write(*,*)'because already nfrag > 1 result is taken' + write(*,*)'(error often occurs for large inter-fragment distances)' + write(*,*)' and is therefore not very meaningfull)' + mdok=.true. + else + mdok=.false. + write(*,*) 'E,error ',Epot,Eerror + endif + !goto 1000 + exit + endif + + ! average over last avdump steps + if(kdump.gt.avdump-1)then + kdump =0 + avspin=0 + avchrg=0 + avxyz =0 + aTlast=0 + endif + + avchrg = avchrg + achrg + avspin = avspin + aspin + avxyz = avxyz + xyz + + if(method.eq.3.or.method.eq.4 .and. icoll.gt.0) aTlast = aTlast + new_temp + if(method.ne.3 .or. method.ne.4 .or. icoll.eq.0) aTlast = aTlast + T + + ! print out every screendump steps + if(mdump.gt.screendump-1)then + ! if(method.eq.3)then + ! e_int = (t*(0.5*3*nuc*0.316681534524639E-05))/0.03674932217565499 + ! write(*,8000)nstep,ttime,Epot,Ekin,Epot+Ekin,Eerror,nfrag,etemp,fragT(1:nfrag),e_int + ! else + write(*,8000)nstep,ttime,Epot,Ekin,Epot+Ekin,Eerror,nfrag,etemp,fragT(1:nfrag) + ! endif + mdump=0 + endif + + ! dump for MOLDEN + if(ndump.gt.dumpstep-1.and.it.ge.0.and.it.lt.9999)then + ndump=0 + write(io_OUT,*)nuc + write(io_OUT,*)Epot + do i=1,nuc + write(io_OUT,'(1x,a2,1x,3F14.6)')toSymbol(iat(i)),(xyz(j,i)/aatoau,j=1,3) + enddo + endif + + ! no fragment run, dump to qcxms.gs + if(it.eq.0) then + totdump=totdump+1 + do i=1,nuc + write(io_GS,'(6d16.8)')(xyz(j,i),j=1,3),(velo(j,i),j=1,3) + enddo + endif + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! do MD step + call leapfrog(nuc,grad,mass,tstep,xyz,velo,Ekin,nstep) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! total time including secondaries + ttime=ttime+tstep/fstoau + ! calc E and forces + call egrad(.false.,nuc,xyz,iat,mchrg,spin,etemp,Epot,grad,achrg,aspin,ECP,gradfail) + if(gradfail)write(*,*)'Gradient fails in MD' !Prob wont happen. Otherwise go into CID and save frags + + ndump=ndump+1 + mdump=mdump+1 + kdump=kdump+1 + vdump=vdump+1 + + ! rescale to get Tsoll (NVT ensemble) for equilibration + ! the GS sampling is done in NVE + dum=100.*abs(Tav/k-Tsoll)/Tsoll + if(dum.gt.5.0d0.and.it.lt.0.and.k.gt.50)then + velo = velo/sqrt(Tav/k/Tsoll) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Berendsen Thermostat ! Only if not fragmented + if(method.eq.3.and.k.gt.10.and.starting_md.and. nfrag.eq.1)then + sca = dsqrt(1.0d0 + ((tstep/fstoau)/200)*(Tsoll/T-1.0d0)) + velo= sca * (velo) ! + acc*(tstep/fstoau)) + endif + if(method.eq.4.and.k.gt.10.and.starting_md .and. nfrag.eq.1)then + sca = dsqrt(1.0d0 + ((tstep/fstoau)/200)*(Tsoll/T-1.0d0)) + velo= sca * (velo) ! + acc*(tstep/fstoau)) + endif + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! add the IEE but only if not already fragmented + if(method.ne.3 .and. method.ne.4)then + if(it.gt.0.and.nstep.le.nadd.and.nfrag.eq.1)then + call impactscale(nuc,velo,mass,velof,eimp,fadd*nstep,Ekinstart) + endif + + ! reduce eTemp when system is heated up (but only for nfrag=1) + dum=eimp-eimp*float(nstep)/float(nadd) + call setetemp(nfrag,dum,etemp) + endif + + ! Etemp for mopac is not performing well! Set it to fixed 300 + if(prog.eq.1.and.method.eq.3)then + etemp=5000.0d0 + endif + + ! if it oscillates between bonded and not, reset more + if(nfrag.eq.1) morestep=0 + + if(nfrag.gt.1.and.dtime.lt.1.d-6) dtime=ttime/1000. + + ! check for fragmentation, EXIT section for frag runs + if(it.gt.0)then + call fragment_structure(nuc,iat,xyz,3.0d0,1,0,list) + call fragmass(nuc,iat,list,mass,imass,nfrag,fragm,fragf,fragat) + if(nfrag.gt.1) call intenergy(nuc,list,mass,velo,nfrag,fragT,E_int) + + + ! probably an error + if(nfrag.gt.6)then + write(*,*) 'More than 6 fragments. Error?' + !goto 1000 + exit + endif + + if (method.eq.3.and.icoll.ge.1.or.method.eq.4.and.icoll.ge.1)then ! get the velocity in CID + call cofmass(nuc,mass,xyz,cm) + diff_cm(:) = cm(:) - old_cm(:) + cm_out = sqrt(diff_cm(1)**2 + diff_cm(2)**2 + diff_cm(3)**2) + + new_velo = (cm_out / tstep) /mstoau !in ms + old_cm(:) = cm(:) + + call ekinet(nuc,velo,mass,Ekin_new,Tinit) + + E_kin = 0.5_wp * summass * ((new_velo*mstoau)**2) + ! E_kin_diff = Ekin_new - E_kin + E_kin_diff = Ekin - E_kin + new_temp = (2.0_wp * E_kin_diff) / (3.0_wp * kB * nuc) + ! write(*,*) new_temp + vdump = 0 + Ekin = E_kin_diff + endif + ! exit always immidiately if we have > nfragexit frags + if(nfrag.gt.nfragexit) then + write(*,8000)nstep,ttime,Epot,Ekin,Epot+Ekin,Eerror,nfrag,etemp,fragT(1:nfrag) + write(*,9001) + fragstate=1 + exit + endif + if(nfrag.eq.2)then + fconst=fconst+1 + else + fconst=0 + endif + ! exit if nfrag=2 is constant for some time + if(fconst.gt.1000) then + write(*,8000)nstep,nstep*tstep/fstoau,Epot,Ekin,Epot+Ekin,Eerror,nfrag,etemp,fragT(1:nfrag) + write(*,9002) + fragstate=2 + exit + endif + ! add a few more cycles because fragmentation can directly proceed further and we don't want to miss this + if(nfrag.ge.nfragexit) then + morestep=morestep+1 + if(morestep.gt.more) then + write(*,8000)nstep,ttime,Epot,Ekin,Epot+Ekin,Eerror,nfrag,etemp,fragT(1:nfrag) + write(*,9003) + fragstate=1 + exit + endif + endif + endif + enddo ! END LOOP + + ! all done and nice + mdok=.true. + if(k.ge.nmax)then + write(*,9004) + fragstate=1 + endif + +! error exit (Skip if all okay) +!1000 if( it.ge.0.and.it.lt.9999.and.(.not.restart) )close(io_OUT) + if( it.ge.0.and.it.lt.9999.and.(.not.restart) )close(io_OUT) + if( it.eq.0) close(io_GS) + +! printed or used in main + Tav = Tav / k + Epav = Epav / k + Ekav = Ekav / k + aspin = avspin / kdump + achrg = avchrg / kdump + axyz = avxyz / kdump + aTlast = aTlast / kdump + +8000 format(i7,f8.0,F13.5,F9.4,F12.5,F8.4,1x,I1,F9.0,2x,5F7.0,5F3.3) +9001 format(/8x,'E X I T M D because of multiple fragments') +9002 format(/8x,'E X I T M D because nothing happens here anymore') +9003 format(/8x,'E X I T M D because of nfrag=nfragexit') +9004 format(/8x,'E X I T M D because of tmax has been reached') + + end + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Calculate the internal energy +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +subroutine intenergy(nuc,list,mass,velo,nfrag,T,E_int) + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_constants + implicit none + + integer :: i,j,n(10) + integer :: nuc,list(nuc),nfrag + + real(wp) :: mass(nuc),velo(3,nuc),T(nfrag) + real(wp) :: dum + real(wp) :: E_int(10) + + n=0 + E_int = 0 + + do i = 1, nuc + j = list(i) + E_int(j) = E_int(j) + 0.5 * mass(i) * (velo(1,i)**2 + velo(2,i)**2 + velo(3,i)**2) + n(j) = n(j) + 1 + enddo + + dum=sum(E_int(1:nfrag)) + + do i=1,nfrag + T(i) = E_int(i) / (0.5 * 3 * n(i) * kB) +! write(*,'(''fragment '',i3,'' Ekin = '',F8.4,'' in %'', +! - F6.1,5x,''T='',F8.0)')i,e(i),100.*e(i)/dum,T(i) + enddo + +end + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Calculate MD step +! Verlet leapfrog algorithm +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +subroutine leapfrog(nat,grad,amass,tstp,xyz,vel,ke,nstp) + use common1 + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: nat,nstp + integer :: j,k + + real(wp) :: grad(3,nat), amass(nat) + real(wp) :: xyz (3,nat), vel(3,nat) + real(wp) :: tstp,ke + real(wp) :: velold, velavg,mass + + ke=0.d0 + do k=1,nat + mass=amass(k) + do j=1,3 + velold = vel(j,k) + vel(j,k) = vel(j,k) - (tstp * grad(j,k) / mass) + velavg = 0.5d0 * (velold + vel(j,k)) + xyz(j,k) = xyz(j,k) + (tstp * vel(j,k)) + ke = ke + 0.5d0 * (mass * velavg * velavg) + enddo + enddo + + nstp = nstp + 1 + +end subroutine leapfrog diff --git a/src/mdinit.f90 b/src/mdinit.f90 new file mode 100644 index 0000000..26300d9 --- /dev/null +++ b/src/mdinit.f90 @@ -0,0 +1,78 @@ +module qcxms_mdinit + use common1 + use xtb_mctc_accuracy, only: wp + use xtb_mctc_constants + implicit none + + contains + +! initialize velocities uniformly + subroutine mdinitu(nat,velo,mass,E_Kin_in) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: nat,i + real(wp),intent(inout) :: velo(3,nat) + real(wp) :: mass(nat) + real(wp) :: E_Kin_in + real(wp) :: x + real(wp) :: eperat,v,f,edum + real(wp) :: Temp + + ! nat: number of atoms + ! E_kin_in: Edum in main program (inner energy) + ! eperat : Energy per atom + eperat = E_Kin_in / (3.0_wp * nat) + + ! Distribute for all atoms among all 3 spatial coords + do i=1,nat + v = sqrt( 2 * eperat / mass(i)) + + f = 1.0_wp + call random_number(x) + if (x > 0.5) f = -1.0_wp + velo(1,i) = velo(1,i) + v * f + + f = 1.0_wp + call random_number(x) + if (x > 0.5) f = -1.0_wp + velo(2,i) = velo(2,i) + v * f + + f = 1.0_wp + call random_number(x) + if (x > 0.5) f = -1.0_wp + velo(3,i) = velo(3,i) + v * f + enddo + + call ekinet(nat,velo,mass,edum,Temp) + + write(*,'('' Generating uniform velocity distribution, T='',& + & f10.1)')Temp + + end subroutine mdinitu + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! computed nuclear kinetic energy + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine ekinet(nat,velo,mass,E_Kin,Temp) + implicit none + + integer :: i + integer,intent(in) :: nat + real(wp) :: ms + real(wp), intent(in) :: velo(3,nat),mass(nat) + real(wp), intent(out) :: E_Kin,Temp + + E_Kin = 0.0_wp + + do i=1,nat + ms=mass(i) + E_Kin = E_Kin + ms * (velo(1,i)**2+velo(2,i)**2+velo(3,i)**2) + enddo + + E_Kin = E_Kin * 0.5_wp + Temp = E_Kin / (0.5_wp * 3.0_wp * nat * kB) + + end subroutine ekinet + +end module qcxms_mdinit diff --git a/src/meson.build b/src/meson.build new file mode 100644 index 0000000..11884df --- /dev/null +++ b/src/meson.build @@ -0,0 +1,58 @@ +# This file is part of QCxMS. + +srcs += files( + 'analyse.f90', + 'atomic_masses.f90', + 'boxmuller.f90', + 'callxtb.f90', + 'cid.f90', + 'cidcommon.f90', + 'common1.f90', + 'copyc6.f90', + 'covalent_radii.f90', + 'd3common.f90', + 'dftb.f90', + 'dftd3.f90', + 'dftd4.f90', + 'diag3x3.f90', + 'egrad.f90', + 'elem.f90', + 'fragments.f90', + 'gcp.f90', + 'geteps.f90', + 'iee.f90', + 'impact.f90', + 'info.f90', + 'iniqm.f90', + 'input.f90', + 'mass.f90', + 'md.f90', + 'mdinit.f90', + 'mndo.f90', + 'mopac.f90', + 'mo_energ.f90', + 'msindo.f90', + 'newcommon.f90', + 'orca.f90', + 'prmat.f90', + 'read_coordinates.f90', + 'write_fragments.f90', + 'readcommon.f90', + 'readl.f90', + 'rotation.f90', + 'mo_spec.f90', + 'tblite.f90', + 'timing.f90', + 'tm.f90', + 'utility.f90', + 'version.f90', + 'xtb_mctc_accuracy.f90', + 'xtb_mctc_constants.f90', + 'xtb_mctc_convert.f90', + 'xtb_mctc_symbols.f90', + 'xtb_mctc_resize.f90', +) + +prog += files( + 'main.f90', +) diff --git a/src/mndo.f90 b/src/mndo.f90 new file mode 100644 index 0000000..36f027c --- /dev/null +++ b/src/mndo.f90 @@ -0,0 +1,141 @@ +module qcxms_use_mndo + use common1 + use readcommon + use qcxms_utility, only: getspin + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + contains + +! read MNDO99 E and gradient + subroutine mndograd(fname,nat,g,chrg,spin,edum) + + integer :: nat,i,j,k,nn,idum1,idum2 + integer :: io_mndo + real(wp) :: g(3,nat),xx(20),edum,chrg(nat),spin(nat) + + character(len=* ) :: fname + + chrg = 1.d-4 + spin = 0 + open(unit=io_mndo,file=fname) +rd1: do + read(io_mndo,'(a)',iostat=iocheck)line + if (iocheck > 0) stop 'Failed to read MNDO input file' + if (iocheck < 0) exit rd1 ! EOF + + if (index(line,'SCF TOTAL ENERGY') /= 0) then + call readl(line,xx,nn) + edum =xx(1) * evtoau + endif + + if(index(line,'NET ATOMIC AND ORBITAL SPIN').ne.0)then + do i = 1,3 + read(io_mndo,'(a)',iostat=iocheck)line + if(iocheck < 0) exit rd1 + enddo + + do j=1,nat + read(io_mndo,'(a)',iostat=iocheck)line + if(iocheck < 0) exit rd1 + call readl(line,xx,nn) + spin(j)=xx(2) + enddo + endif + + if(index(line,'NET ATOMIC CHARGES AND').ne.0)then + do i = 1,3 + read(io_mndo,'(a)',iostat=iocheck)line + if(iocheck < 0) exit rd1 + enddo + + do j=1,nat + read(io_mndo,'(a)',iostat=iocheck)line + if(iocheck < 0) exit rd1 + call readl(line,xx,nn) + chrg(j)=xx(2) + enddo + endif + + enddo rd1 + close(io_mndo) + + open( unit=io_mndo,file='fort.15' ) +rd2: do + read( io_mndo,'(a)', iostat=iocheck ) line + if ( iocheck > 0 ) stop 'could not open fort.15!' + if ( iocheck < 0 ) exit rd2 + + if ( index(line,' CARTESIAN GRADIENT') /= 0 ) then + do j = 1, nat + read ( io_mndo,*, iostat=iocheck) idum1, idum2, g(1:3,j) + if ( iocheck < 0 ) exit rd2 + + g(1:3,j)=g(1:3,j)/(autokcal * aatoau) ! 627.509541d0 /0.529177260d0) + enddo + endif + enddo rd2 + close(io_mndo) + + end subroutine mndograd + + + ! write MNDO99 input + subroutine mndoout(nat,xyz,ic,chrg,isp,etemp,iconv,idiis) + + integer :: chrg,nat,ic(*),isp,iconv,idiis + integer :: i,j,k,m,iuhf + integer :: io_input + + real(wp) :: xyz(3,nat),etemp + + + if(isp.eq.0) call getspin(nat,ic,chrg,isp) + + if(isp.eq.1)isp=0 + + open( unit=io_input, file='inp', status='replace') + + write(io_input,'(''nsav15=3 idiis='',i2,'' jop=-2 ipubo=1 nprint=-1 iscf='',i1, & + & '' kitscf=200 iplscf='',i1,'' iop='',i2,'' +'')')& + & idiis,iconv,iconv,-ihamilt + + if ( etemp < 0.1 ) then + write(io_input,'(''ifast=2 igeom=1 ktrial=11 iuhf=1 kharge='',& + & i1,'' iform=1 imult='',i1)')& + &chrg,isp + + else + if ( etemp >= 10000 ) & + & write(io_input,'(''ifast=2 igeom=1 ktrial=11 iuhf=5 kharge='',& + & i1,'' iform=1 imult='',i1,'' ifermi='',i5)')& + & chrg,isp,int(etemp) + + if ( etemp >= 1000 .and. etemp < 10000) & + & write(io_input,'(''ifast=2 igeom=1 ktrial=11 iuhf=5 kharge='',& + & i1,'' iform=1 imult='',i1,'' ifermi='',i4)')& + & chrg,isp,int(etemp) + + if ( etemp >= 100 .and. etemp < 1000 ) & + & write(io_input,'(''ifast=2 igeom=1 ktrial=11 iuhf=5 kharge='',& + & i1,'' iform=1 imult='',i1,'' ifermi='',i3)')& + & chrg,isp,int(etemp) + endif + + write(io_input,*) + write(io_input,*) + + m=1 + do i=1, nat + write(io_input,'(i4,3(F22.12,i3))') & + & ic(i),autoaa * xyz(1,i),m,autoaa*xyz(2,i),m,autoaa*xyz(3,i),m + enddo + + write(io_input,*)'0' + + close(io_input) + + end subroutine mndoout + +end module qcxms_use_mndo diff --git a/src/mo_energ.f90 b/src/mo_energ.f90 new file mode 100644 index 0000000..2372c13 --- /dev/null +++ b/src/mo_energ.f90 @@ -0,0 +1,109 @@ +module qcxms_mo_energy + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + contains + subroutine write_qmo(nat,nao,aoat,coeff,overlap,emo,focc,ihomo) + + integer :: nat, nao, aoat(nao) + integer :: ia, n, j , k + integer :: ihomo + integer :: io_tmp, io_mspec + + real(wp) :: coeff(nao,nao), overlap(nao, nao) + real(wp) :: qmo_sum, summa + real(wp) :: qmo(nao, nat) + real(wp) :: emo(nao),focc(nao) + + logical :: ex,nex + + ex = .false. + nex = .false. + + inquire(file='tmp.mspec',exist=ex) + if(ex) call system('rm tmp.mspec') + open(file='tmp.mspec',newunit=io_tmp,status='new') + + inquire(file='qcxms.Mspec.tbxtb',exist=nex) + if(nex) call system('rm qcxms.Mspec.tbxtb') + open(file='qcxms.Mspec.tbxtb',newunit=io_mspec,status='new') + + do ia=1,nat + do n=1, nao + qmo_sum=0.0d0 + do j=1, nao + if(aoat(j).eq.ia) then + do k=1, nao + qmo_sum=qmo_sum+coeff(j,n)*coeff(k,n)*overlap(j,k) + enddo + endif + enddo + qmo_sum=qmo_sum+1.d-10 + qmo (n,ia)=qmo_sum + enddo + enddo + + + do k=1,nao + summa = 0.0d0 + do j=1,nat + summa = summa+qmo(k,j) + end do + do j=1,nat + qmo(k,j)=qmo(k,j)/summa + end do + end do + + write(io_mspec,*) nao, ihomo + do k = 1, nao + write (io_mspec, *) + write (io_mspec,'(1(i3 ,1x, f10.3))') k, emo(k)*autoev + write (io_mspec,'(1(1x, f6.2))') focc(k) + write (io_mspec,'(10(1x, f6.2))') (qmo(k,j)*100.0d0, j=1,nat) + enddo + + write(io_tmp,*) nao, ihomo + + do k = 1, nao + write(io_tmp,*) emo(k)*autoev + write(io_tmp,*) focc(k) + do j=1,nat + write (io_tmp, *) qmo(k,j) + end do + enddo + + + close(io_tmp) + close(io_mspec) + + end subroutine write_qmo + + subroutine readpopmo(nat,nao,ihomo,emo,focc,qmo) + + integer :: nat,ihomo,j,z,nao,io + integer :: io_tmp + !real*8 :: emo(2,5*nat),qmo(5*nat,nat) + real(wp) :: emo(5*nat) + real(wp) :: focc(5*nat) + real(wp) :: qmo(5*nat,nat) + + OPEN(file='tmp.mspec',newunit=io_tmp,status='old') + + read(io_tmp,*) nao, ihomo + + do j = 1, 5*nat + read(io_tmp,*,IOSTAT=io) emo(j) + read(io_tmp,*,IOSTAT=io) focc(j) + if (io < 0) exit + do z = 1, nat + read(io_tmp,*,IOSTAT=io) qmo(j,z) + if (io < 0) exit + end do + if (io < 0) exit + end do + close(io_tmp, status='delete') +! call system('rm tmp.mspec') + end subroutine readpopmo + +end module qcxms_mo_energy diff --git a/src/mo_spec.f90 b/src/mo_spec.f90 new file mode 100644 index 0000000..d2adcb7 --- /dev/null +++ b/src/mo_spec.f90 @@ -0,0 +1,120 @@ +module qcxms_mo_spec + use common1 + use newcommon + use qcxms_eps, only: geteps + use qcxms_mo_energy, only: readpopmo + use qcxms_iniqm, only: eqm + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + implicit none + + contains + subroutine getspec(echo,nat,iat,xyz,mchrg,emo,ehomo,mopop,ihomo,nb,ECP) + + integer :: nat,iat(nat),mchrg,ihomo + integer :: i,j,k,idum,ncore + integer :: nel,nb,nao + + real(wp) :: eps (2,5*nat) + real(wp) :: emo (5*nat) + real(wp) :: mopop(5*nat,nat) + real(wp) :: xyz(3,nat) + real(wp) :: pmo(5*nat),energy,dum + real(wp) :: focc(5*nat) + real(wp) :: ehomo + + logical :: echo + logical :: ECP + logical :: ex + logical :: spec_calc = .true. + + + mopop = 0.0d0 + + idum=0 + + ! save original level + j=func + k=bas + + ! for PBE12/SVx: + bas = 2 + func = 2 + if(ecp)then + bas = 9 + endif + inquire(file='qcxms.Mspec',exist=ex) + if(.not.ex)then + if(.not. XTBMO)then + + ! USE ORCA + write(*,*) 'Not yet working' + ! eps has to be rewritten; changed it in readpopmo to emo and focc + stop + write(*,*) 'doing DFT for MO spectrum for M ...' + call eqm(3,nat,xyz,iat,mchrg,-1,0.0_wp,.false.,idum,energy,nel,nb,ECP,spec_calc) + call system('rm -f ORCA.INPUT.prop') + call system('mv neutral.out qcxms.Mspec') + if(abs(energy).lt.1.d-8.or.idum.ne.1) stop'QC initialization error' + call geteps('qcxms.Mspec',nat,iat,mchrg,eps,mopop,ncore,ihomo,nb) + emo (1:ihomo) = eps(1,1:ihomo) + + ! USE XTB + elseif(prog.eq.7)then + write(*,*) 'doing XTB for MO spectrum for M ...' + call eqm(7,nat,xyz,iat,mchrg,-1,0.0_wp,.false.,idum,energy,nel,nb,ECP,spec_calc) + call system('mv neutral.out qcxms.Mspec.xtb') + if(abs(energy).lt.1.d-8.or.idum.ne.1) stop'QC initialization error' + call readpopmo(nat,nao,ihomo,emo,focc,mopop) + + ! USE XTB2 (default for everything else) + else + write(*,*) 'doing XTB2 for MO spectrum for M ...' + call eqm(8,nat,xyz,iat,mchrg,-1,0.0_wp,.false.,idum,energy,nel,nb,ECP,spec_calc) + call system('mv neutral.out qcxms.Mspec.xtb2') + if(abs(energy).lt.1.d-8.or.idum.ne.1) stop'QC initialization error' + call readpopmo(nat,nao,ihomo,emo,focc,mopop) + endif + + else + ! For xtb this will be ignored, it is ORCA formatted + call geteps('qcxms.Mspec',nat,iat,mchrg,eps,mopop,ncore,ihomo,nb) + emo (1:ihomo) = eps(1,1:ihomo) + endif + + ! RESTORE level of theory to original for future calculations + func=j + bas =k + +! if(ihomo.ne.nb) stop 'ihomo<>nb' + + if(echo)then + if (.not. XTBMO) then + write(*,*) 'PBE12/SVx levels (eV):' + else + write(*,*) 'XTB-SCC levels (eV):' + endif +! write(*,'('' M alpha/beta '',10F8.2)') eps(1,1:ihomo) + write(*,'('' M alpha/beta '',10F8.2)') emo(1:ihomo) + do j=1,ihomo + dum=0 + do i=1,nat + dum=dum+mopop(j,i)**2 + enddo + pmo(j) = 1.0_wp / (dum+1.0e-8_wp) + enddo + write(*,*) 'MO localization degree (number of centers)' + write(*,'('' alpha/beta '',10F8.2)')pmo(1:ihomo) + endif + + if (emo(ihomo)-emo(1).lt.1.0) stop 'weird epsilons' + + emo =(-1.0_wp) * emo * evtoau ! convert to neg. and au + + ehomo = emo(ihomo) ! get the HOMO orbital energy + + !return + + end subroutine getspec + +end module qcxms_mo_spec diff --git a/src/mopac.f90 b/src/mopac.f90 new file mode 100644 index 0000000..85d76be --- /dev/null +++ b/src/mopac.f90 @@ -0,0 +1,118 @@ +! get gradient with actual coords +subroutine getmopgrad(nat,ic,xyz,g,chrg,etemp, & + first,edum,achrg,spin) + use common1 + use newcommon + use readcommon + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + implicit none + + integer :: chrg + integer :: nat,i,j,ic(nat),idum,nn + + real(wp) :: g(3,nat),xx(100),edum + real(wp) :: xyz(3,nat),achrg(nat),spin(nat),etemp + real(wp) :: dum + + character(len=148) :: btmp + character(len=30 ) :: methode + + logical :: first + + dum=etemp + if(dum.lt.0) dum=0.0 + if(ihamilt.eq.1) write(methode,'(''am1 fermi='',f6.0)') dum + if(ihamilt.eq.2) write(methode,'(''pm3 fermi='',f6.0)') dum + if(ihamilt.eq.3) write(methode,'(''rm1 fermi='',f6.0)') dum + if(ihamilt.eq.4) write(methode,'(''pm6-dh2 fermi='',f6.0)') dum + if(ihamilt.gt.4) stop 'am1 or pm3 or rm1 or pm6 for mopac' + + if(first)then + if(chrg.eq.1)then + write(btmp,'(''1scf gradients aux(42,PRECISION=9,MOS=-99996,COMP)'',& + &'' uhf denout scfcrt=1.d-5 geo-ok xyz spin charge=1 '',a)')trim(methode) + else + write(btmp,'(''1scf gradients aux(42,PRECISION=9,MOS=-99999,COMP)'',& + &'' uhf denout scfcrt=1.d-5 geo-ok xyz spin '',a)')trim(methode) + endif + else + if(chrg.eq.1)then + write(btmp,'(''1scf gradients aux(42,PRECISION=9,MOS=-99999,COMP)'',& + &'' uhf denout oldens scfcrt=1.d-5 xyz spin geo-ok charge=1 '',a)')& + &trim(methode) + else + write(btmp,'(''1scf gradients aux(42,PRECISION=9,MOS=-99999,COMP)'',& + &'' uhf denout oldens scfcrt=1.d-5 xyz spin geo-ok '',a)')trim(methode) + endif + endif + + idum=1 + open(unit=3,file='inp') + write(3,'(a)') trim(btmp) + write(3,*) + write(3,*) + do j=1,nat + write(3,'(3x,a2,3(f20.14,i5))')toSymbol(ic(j)),& + & autoaa*xyz(1,j),idum,& + & autoaa*xyz(2,j),idum,& + & autoaa*xyz(3,j),idum + enddo + close(3) + + calls = calls + 1 + write(line,'(a,''mopac inp 2>/dev/null'')')trim(path) + call system(line) + + open(unit=3,file='inp.aux') +!3333 read(3,'(a)',end=3334)atmp + do + read(3,'(a)',iostat=iocheck) line + if (iocheck < 0) exit + if(index(line,'HEAT_OF_FORMATION').ne.0)then + call readl(line,xx,nn) + edum=xx(nn) * kcaltoau + endif + + if(index(line,'ATOM_CHARGES').ne.0)then + read(3,'(10F18.15)')(achrg(j),j=1,nat) + endif + + if(index(line,'GRADIENTS:KCAL/MOL/ANGSTROM').ne.0)then + read(3,'(10F18.15)')((g(i,j),i=1,3),j=1,nat) + !goto 3334 + exit + endif + enddo +! goto 3333 +!3334 close (3) + close (3) + + g = g/ (autokcal/autoaa) ! / (627.509541d0/0.529177260d0) autokcal * aatoau + + open(unit=4,file='inp.out') +!4444 read(3,'(a)',end=4445)atmp + do + read(4,'(a)',iostat=iocheck) line + if (iocheck < 0) exit + if(index(line,'ATOMIC ORBITAL SPIN POPULATIONS').ne.0)then + read(4,'(a)') line + read(4,'(a)') line + read(4,'(a)') line + do i=1,nat + read(4,'(a)') line + call readl(line,xx,nn) + spin(i) = xx(2) + enddo + exit +! goto 4445 + endif + enddo +! goto 4444 +!4445 close (4) + close (4) + + return +end + diff --git a/src/msindo.f90 b/src/msindo.f90 new file mode 100644 index 0000000..ed21e41 --- /dev/null +++ b/src/msindo.f90 @@ -0,0 +1,139 @@ +module qcxms_use_msindo + use newcommon + use readcommon + use qcxms_utility, only: getspin + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + implicit none + + contains + + ! get gradient with actual coords + subroutine getmsindograd(first,nat,ic,chrg,spin,xyz,etemp,nav,& + & g,edum,achrg,aspin) + + integer :: nat,i,j,k,ic(nat),nn,cyc + integer :: chrg,spin,nav + integer :: io_msindo, io_tmp + + real(wp) :: g(3,nat),xx(20),edum,etemp + real(wp) :: xyz(3,nat) + real(wp) :: achrg(nat) + real(wp) :: aspin(nat) + + logical :: first + + external system + + if(spin.eq.0) call getspin(nat,ic,chrg,spin) + + cyc=200 + if(nav.gt.10)cyc=999 + + edum=0 + open(unit=io_msindo,file='inp') + ! write(io_msindo,'(''NDDO'')') + ! write(io_msindo,'('' SHD2(1) 0.60'')') + ! write(io_msindo,'('' SHD1(8) 0.50'')') + ! write(io_msindo,'('' SHD2(1) 0.60'')') + ! write(io_msindo,'('' SHD1(8) 0.55'')') + write(io_msindo,'(''***'')') + write(io_msindo,'(''QCxMS generated'')') + write(io_msindo,'(''UHF NGIV=8 MULTIP='',i1,'' CHARGE='',i1)')spin,chrg + write(io_msindo,'(''NDDO'')') + write(io_msindo,'(''MAXCYC='',i3)')cyc + write(io_msindo,'(''NAV='',i2)')nav + + if(etemp.gt.1.)write(io_msindo,'(''FERMI_SMEARING T_SMEAR='',f6.0)')etemp + + write(io_msindo,'(''DELEN 1.D-8'')') + write(io_msindo,'(''NOSYM'')') + + if(first)then + write(io_msindo,'(''IDEN=8'')') + else + write(io_msindo,'(''IDEN=10'')') + endif + write(io_msindo,'(''OPTDIAMEM'')') + write(io_msindo,'(''PRINTOPTS=MULAP'')') + write(io_msindo,'(''CARTOPT GRADONLY'')') + write(io_msindo,'(''CARTES'')') + write(io_msindo,'('':End'')') + do i=1,nat + write(io_msindo,'(4x,a2,3F20.12)')& + & toSymbol(ic(i)),& + & xyz(1,i)*autoaa, & + & xyz(2,i)*autoaa, & + & xyz(3,i)*autoaa + enddo + write(io_msindo,'('':End'')') + write(io_msindo,'('':End'')') + write(io_msindo,'(''END'')') + close(io_msindo) + + calls = calls + 1 + call system('/usr/local/bin/msindo < inp > job.last') + + + open(unit=io_tmp,file='tmpcoord') + write(io_tmp,'(''$coord'')') + do j=1,nat + write(io_tmp,'(3F20.12,10x,a2)')& + &xyz(1,j),xyz(2,j),xyz(3,j),toSymbol(ic(j)) + enddo + write(io_tmp,'(''$end'')') + close(io_tmp) + + open(unit=io_tmp,file='job.last') + rd: do + read(io_tmp,'(a)',iostat=iocheck)line + if (iocheck < 0 ) exit rd + if (iocheck > 0 ) stop 'Error in tmp file ' + + if(index(line,'TOTAL ENERGY = ').ne.0)then + call readl(line,xx,nn) + edum =xx(1) + endif + + if(index(line,'GROSS ATOMIC POPULATION').ne.0)then + do k = 1, 3 + read(io_tmp,'(a)',iostat=iocheck)line + if (iocheck < 0 ) exit rd + enddo + do j=1,nat + read(io_tmp,'(a)')line + call readl(line,xx,nn) + achrg(j)=xx(2) + enddo + endif + + if(index(line,'SPIN DENSITY').ne.0)then + do k = 1, 3 + read(io_tmp,'(a)',iostat=iocheck)line + if (iocheck < 0 ) exit rd + enddo + do j=1,nat + read(io_tmp,'(a)')line + call readl(line,xx,nn) + aspin(j)=xx(2) + enddo + endif + + if(index(line,'FIRST DERIVATIVES ').ne.0)then + read(io_tmp,'(a)',iostat=iocheck)line + if (iocheck < 0 ) exit rd + do j=1,nat + read(io_tmp,'(a)')line + call readl(line,xx,nn) + g(1,j)=xx(2) + g(2,j)=xx(3) + g(3,j)=xx(4) + enddo + endif + enddo rd + close(io_tmp) + + end subroutine getmsindograd + +end module qcxms_use_msindo diff --git a/src/newcommon.f90 b/src/newcommon.f90 new file mode 100644 index 0000000..148fe08 --- /dev/null +++ b/src/newcommon.f90 @@ -0,0 +1,14 @@ +module newcommon + implicit none + + integer :: calls + + character(len=80) :: path = '/usr/local/bin/' + character(len=80) :: xtbpath = '$HOME/.XTBPARAM/' + character(len=80) :: xtbhome + character(len=20) :: solvent + + logical :: TempRun + logical :: Verbose + +end module newcommon diff --git a/src/orca.f90 b/src/orca.f90 new file mode 100644 index 0000000..f179620 --- /dev/null +++ b/src/orca.f90 @@ -0,0 +1,357 @@ +module qcxms_use_orca + use common1 + use readcommon + use qcxms_utility, only: getspin + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + implicit none + + contains + + subroutine orcaout(nat,xyz,iat,chrg,spin,etemp,grad,ECP) + + integer :: nat + integer :: chrg + integer :: iat(nat) + integer :: i,ich,j,spin,idum(100),specbas(4) + + real(wp) :: xyz (3,nat) + real(wp) :: etemp + + character(len=30) :: basis(14) + + logical :: grad,wrb + logical :: ECP + + data specbas /7,8,9,14/ + + + ECP = .False. + ! stuff for SVx output to ORCA + wrb=.false. + idum = 0 + do i=1,nat + idum(iat(i))=idum(iat(i))+1 + enddo + do i=1,4 + if(idum(specbas(i)).gt.0) wrb=.true. + enddo + + if(spin.eq.0) call getspin(nat,iat,chrg,spin) + + basis(1)='SV' + basis(2)='SV' + basis(3)='SV(P)' + basis(4)='SVP' + basis(5)='TZVP' + basis(6)='ma-def2-SVP' + basis(7)='ma-def2-TZVP' + basis(8)='ma-def2-TZVPP' + basis(9)='def2-SV(P)' + basis(10)='def2-SVP' + basis(11)='def2-TZVP' + basis(12)='def2-QZVP' + basis(13)='QZVP' + basis(14)='ma-def2-QZVP' + ich=87 + open(unit=ich,file='ORCA.INPUT') + ! hybrid vs other funcs.... nat is number of atoms + if(func.le.4.and.nat.lt.60.and.noconv.eq. .false.)then + write(ich,'(''! CONV SMALLPRINT NORI NOSOSCF'')') + elseif (func .eq. 7.and.nat.lt.60.and.noconv.eq. .false.) then + write(ich,'(''! CONV SMALLPRINT NORI NOSOSCF'')') + elseif (func .eq. 8.and.nat.lt.60.and. noconv .eq. .false.) then + write(ich,'(''! CONV SMALLPRINT NORI NOSOSCF'')') + elseif (func .eq. 9.and.nat.lt.60 .and. noconv .eq. .false.) then + write(ich,'(''! CONV SMALLPRINT NORI NOSOSCF'')') + elseif(func.le.4.and.noconv.eq. .True.)then + write(ich,'(''! DIRECT SMALLPRINT NORI NOSOSCF'')') + elseif (func .eq. 7.and.noconv.eq. .True.) then + write(ich,'(''! DIRECT SMALLPRINT NORI NOSOSCF'')') + elseif (func .eq. 8.and.noconv.eq. .True.) then + write(ich,'(''! DIRECT SMALLPRINT NORI NOSOSCF'')') + elseif (func .eq. 9.and.noconv.eq. .True.) then + write(ich,'(''! DIRECT SMALLPRINT NORI NOSOSCF'')') + else + ! RI + write(ich,'(''! DEF2/J SMALLPRINT NOSOSCF'')') + endif + + write(ich,'(''! NOFINALGRID NOMAYER'')') + + write(ich,'(''! UHF'')') + ! IF PBEH3C + if(func.ne.14) then + write(ich,'(''! '',a)')trim(basis(bas)) + elseif(func.eq.14) then + write(ich,'(''! def2-mSVP'')') + endif + ! IF ECP true + if (ecp .eq. .true. .and. func.ne.14)then + write(ich,'(''! ecp('',a,'')'')')trim(basis(bas)) + elseif(ecp .eq. .true. .and. func .eq. 14)then + write(ich,'(''! ecp(def2-mSVP)'')') + endif + write(ich,'(''! GRID'',i1)')grid + ! func 0,1,2 are pbe hybrid family + ! func 3 is lda (commented out) + if ( func == 0 ) write(ich,'(''! PBE0 D3'')') + if ( func == 1 ) write(ich,'(''! D3BJ'')') + if ( func == 2 ) write(ich,'(''! D3BJ'')') + ! if ( func == 3 ) write(ich,'(''! D3BJ'')') + if ( func == 4 ) write(ich,'(''! M062X D3zero'')') + if ( func == 5 ) write(ich,'(''! PBE D3BJ'')') + if ( func == 6 ) write(ich,'(''! B97-D3 '')') + if ( func == 7 ) write(ich,'(''! B3LYP D3BJ'')') + if ( func == 8 ) write(ich,'(''! PW6B95 D3BJ'')') + if ( func == 9 ) write(ich,'(''! B3PW91 D3BJ'')') + if ( func == 10 ) write(ich,'(''! BLYP D3BJ '')') + if ( func == 11 ) write(ich,'(''! BP86 D3BJ'')') + if ( func == 12 ) write(ich,'(''! TPSS D3BJ'')') + if ( func == 13 ) write(ich,'(''! REVPBE D3BJ'')') + if ( func == 14 ) write(ich,'(''! PBEH-3c'')') + if ( func == 15 ) write(ich,'(''! BHLYP D3BJ'')') + write(ich,'(''%output'')') + write(ich,'('' Print[ P_AtPopMO_L] 1 end'')') + write(ich,'(''%output'')') + write(ich,'('' Print[ P_AtPopMO_M] 1 end'')') + write(ich,'(''%method'')') + if(grad)then + write(ich,'('' runtyp gradient'')') + else + write(ich,'('' runtyp energy '')') + endif + + if(func.eq.1.or.func.eq.2)then + write(ich,'('' method dfgto'')') + write(ich,'('' ldaopt C_PWLDA'')') + endif + + ! if(func.eq.3)then + ! write(ich,'('' exchange X_SLATER'')') + ! write(ich,'('' correlation C_VWN3'')') + ! write(ich,'('' scalHFX = 0.500'')') + ! write(ich,'('' scalDFX = 0.500'')') + ! endif + + + ! pbe12, pbe38,pbe0 + if(func.eq.1)then + write(ich,'('' exchange X_PBE'')') + write(ich,'('' correlation C_PBE'')') + write(ich,'('' scalHFX = 0.375'')') + write(ich,'('' scalDFX = 0.625'')') + endif + if(func.eq.2)then + write(ich,'('' exchange X_PBE'')') + write(ich,'('' correlation C_PBE'')') + write(ich,'('' scalHFX = 0.500'')') + write(ich,'('' scalDFX = 0.500'')') + endif + ! if(func.eq.0)then + ! write(ich,'('' exchange X_PBE'')') + ! write(ich,'('' correlation C_PBE'')') + ! write(ich,'('' scalHFX = 0.250'')') + ! write(ich,'('' scalDFX = 0.750'')') + ! endif + + write(ich,'(''end'')') + + write(ich,'(''%elprop'')') + write(ich,'('' dipole false'')') + write(ich,'(''end'')') + + write(ich,'(''%scf'')') + if(etemp.gt.10.0)& + &write(ich,'('' SmearTemp '',F7.0)') etemp + write(ich,'('' maxcore '',i6 )') qcmem + write(ich,'('' MaxIter 400'' )') + if(spin.gt.1)write(ich,'('' LShift 0.30'' )') + write(ich,'(''end'')') + + if(bas.eq.2.and.wrb)then + write(ich,'(''%basis '')') + if(idum(9).gt.0)then + write(ich,'('' addGTO 9 '')') + write(ich,'('' D 1 '')') + write(ich,'('' 1 1.2 1.0'')') + write(ich,'('' end'')') + endif + if(idum(8).gt.0)then + write(ich,'('' addGTO 8 '')') + write(ich,'('' D 1 '')') + write(ich,'('' 1 1.0 1.0'')') + write(ich,'('' end'')') + endif + if(idum(7).gt.0)then + write(ich,'('' addGTO 7 '')') + write(ich,'('' D 1 '')') + write(ich,'('' 1 0.8 1.0'')') + write(ich,'('' end'')') + endif + if(idum(14).gt.0)then + write(ich,'('' addGTO 14 '')') + write(ich,'('' D 1 '')') + write(ich,'('' 1 0.35 1.0'')') + write(ich,'('' end'')') + endif + write(ich,'(''end'')') + endif + + write(ich,'(''* xyz '',2i3)')chrg,spin + do i=1,nat + write(ich,300)toSymbol(iat(i)),xyz(1,i)*autoaa,xyz(2,i)*autoaa,xyz(3,i)*autoaa + enddo + 300 format(a2,3(f22.12)) + write(ich,'(''*'')') + + close(ich) + + end subroutine orcaout + + !cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc + + subroutine rdorcagrad(fname,nat,g,achrg,aspin,edum) + + integer :: nat + integer :: i,j,nn + integer :: io_orca + + real(wp) :: g(3,nat),edum + real(wp) :: achrg(nat),aspin(nat) + real(wp) :: xx(20) + + character(len=*) :: fname + + logical :: ex + + open(file=fname, newunit=io_orca, status='old') + do + read ( unit=io_orca, FMT='(a)', iostat=iocheck ) line + if ( iocheck > 0 ) stop 'error in rdorcagrad!' + if ( iocheck < 0 ) exit !EOF + + if ( index(line,'FINAL SINGLE POINT ENERGY') /= 0 ) then + call readl(line,xx,nn) + edum=xx(1) + endif + + if ( index(line,'LOEWDIN ATOMIC CHARGES AND SPIN') /= 0 ) then + read(unit=io_orca, FMT='(a)') line + + do i=1, nat + read(unit=io_orca,FMT='(a)') line + call readl(line,xx,nn) + achrg(i) = xx(2) + if ( nn == 3 ) aspin(i) = xx(3) + enddo + + endif + + enddo + close(io_orca) + + inquire(file='ORCA.INPUT.engrad',exist=ex) + if(.not.ex) return + + open(file='ORCA.INPUT.engrad', newunit=io_orca, status='old' ) + read(io_orca,'(a)')line + read(io_orca,'(a)')line + read(io_orca,'(a)')line + read(io_orca,*) i + read(io_orca,'(a)')line + read(io_orca,'(a)')line + read(io_orca,'(a)')line + read(io_orca,*) edum + read(io_orca,'(a)')line + read(io_orca,'(a)')line + read(io_orca,'(a)')line + do j=1,nat + read(io_orca,*)g(1,j) + read(io_orca,*)g(2,j) + read(io_orca,*)g(3,j) + enddo + close(io_orca) + + end subroutine rdorcagrad + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine rdorcaen(fname,energy) + + integer :: nn + integer :: io_orca + + real(wp) :: xx(20) + real(wp) :: energy + + character(len=*) :: fname + + open(file=fname, newunit=io_orca, status='old') + + do + read (unit=io_orca, FMT='(a)', iostat=iocheck) line + if ( iocheck > 0 ) stop 'error in rdorcaen!' + if ( iocheck < 0 ) exit ! EOF + + if (index(line,'FINAL SINGLE POINT ENERGY') /= 0 ) then + call readl(line,xx,nn) + energy=xx(1) + exit + endif + + enddo + + close(io_orca) + + end subroutine rdorcaen + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine copyorc(line) + + integer :: line + character(len=80) :: command + external :: system + + if(line.ge.10000)stop 'error 1 inside copyorc' + + if(line.ge.1000)then + write(command,'(''cp qcxms.in TMPQCXMS/TMP.'',i4)')line + call system(command) + write(command,'(''cp coord TMPQCXMS/TMP.'',i4)')line + call system(command) + return + endif + + if(line.ge.100)then + write(command,'(''cp qcxms.in TMPQCXMS/TMP.'',i3)')line + call system(command) + write(command,'(''cp coord TMPQCXMS/TMP.'',i3)')line + call system(command) + return + endif + + if(line.ge.10)then + write(command,'(''cp qcxms.in TMPQCXMS/TMP.'',i2)')line + call system(command) + write(command,'(''cp coord TMPQCXMS/TMP.'',i2)')line + call system(command) + return + endif + + if(line.ge.0)then + write(command,'(''cp qcxms.in TMPQCXMS/TMP.'',i1)')line + call system(command) + write(command,'(''cp coord TMPQCXMS/TMP.'',i1)')line + call system(command) + return + endif + + stop 'error 2 inside copyorc' + + end subroutine + + +end module qcxms_use_orca diff --git a/src/prmat.f90 b/src/prmat.f90 new file mode 100644 index 0000000..9fa1098 --- /dev/null +++ b/src/prmat.f90 @@ -0,0 +1,93 @@ +! subroutine prints matrix r,which is supposed +! to have dimension n,m when m is nonzero and +! ((n+1)*n)/2 when m is zero + +! only used for printing the fragment distance matrix (analyse.f90) + +subroutine print_matrix(r,n,m) + use xtb_mctc_accuracy, only: wp + + real(wp) :: r(*) + + nkpb=6 + if(m)10,10,80 +! +10 continue + ibl=n/nkpb + ir=n-ibl*nkpb + j1=1 + k1s=1 + kd=0 + if(ibl.eq.0) go to 50 + j2=nkpb + do 40 i=1,ibl + write(*,1002)(j,j=j1,j2) + k1=k1s + k2=k1 + kk=0 + do 20 j=j1,j2 + write(*,1003)j,(r(k),k=k1,k2) + kk=kk+1 + k1=k1+kd+kk +20 k2=k1+kk + j1=j1+nkpb + if(j1.gt.n) return + j2=j2+nkpb + k2=k1-1 + k1=k2+1 + k2=k1+(nkpb-1) + k1s=k2+1 + kk=kd+nkpb + do 30 j=j1,n + write(*,1003)j,(r(k),k=k1,k2) + kk=kk+1 + k1=k1+kk +30 k2=k2+kk +40 kd=kd+nkpb +50 if(ir.eq.0) go to 70 + k1=k1s + j2=j1+ir-1 + kk=0 + k2=k1 + write(*,1002)(j,j=j1,j2) + write(*,1003) + do 60 j=j1,j2 + write(*,1003)j,(r(k),k=k1,k2) + kk=kk+1 + k1=k1+kd+kk +60 k2=k1+kk +70 return +80 ibl=m/nkpb + ir=m-ibl*nkpb + i2=0 + k2=0 + if(ibl.eq.0) go to 100 + do 90 i=1,ibl + i1=(i-1)*n*nkpb+1 + i2=i1+(nkpb-1)*n + k1=k2+1 + k2=k1+(nkpb-1) + write(*,1002)(k,k=k1,k2) + do 90 j=1,n + write(*,1003)j,(r(ij),ij=i1,i2,n) + i1=i1+1 +90 i2=i1+(nkpb-1)*n +100 if(ir.eq.0) go to 120 + i1=ibl*n*nkpb+1 + i2=i1+(ir-1)*n + k1=k2+1 + k2=m + write(*,1002)(k,k=k1,k2) + write(*,1003) + do 110 j=1,n + write(*,1003)j,(r(ij),ij=i1,i2,n) + i1=i1+1 + i2=i1+(ir-1)*n +110 continue +120 write(*,1003) + return +1002 format(/,' ',4x,6(3x,i4,3x),/) +1003 format(' ',i4,6f10.5) +end + + diff --git a/src/read_coordinates.f90 b/src/read_coordinates.f90 new file mode 100644 index 0000000..90345f4 --- /dev/null +++ b/src/read_coordinates.f90 @@ -0,0 +1,235 @@ +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +! read coordinates +!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +module qcxms_read_coordinates + use readcommon + use xtb_mctc_accuracy, only: wp + use xtb_mctc_convert + use xtb_mctc_symbols, only: toNumber + implicit none + + contains + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! initial read routine for defining number of atoms (nuc) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! subroutine rd0(fname,nuc) +! +! integer :: nuc,nn +! integer :: io_coord, io_error +! +! real(wp) :: xx(10) +! +! character(len=:),allocatable :: fname +! character(len=:),allocatable :: xyzfile +! +! logical :: ex +! +! inquire(file='coord',exist=ex) +! if ( ex ) then +! fname = 'coord' +!! tmcoord = .true. +! else +! write(*,*) '- Which input file ? - ' +!! call get_command_line_argument(1, xyzfile) +! if (xyzfile /= ' ') then +!! tmcoord = .false. +! fname = xyzfile +! write(*,*) ' Reading input file : ', fname +! else +! stop 'Input file is empty' +! endif +! endif +! +! open(file=fname, newunit=io_coord, status='old', iostat=io_error) +! +! if (io_error > 0) then +! write (*,*) +! stop ' - Missing coordinate file - E X I T - ' +! write (*,*) +! endif +! +! nuc = 0 +! do +! read(io_coord,'(a)',iostat=iocheck)line +! if (iocheck < 0) exit +! if (iocheck > 0) stop 'Error in rd0' +! if(index(line,'$redu').ne.0) exit +! if(index(line,'$user').ne.0) exit +! +! call readl(line,xx,nn) +! +! if ( nn < 3) cycle +! +! nuc = nuc + 1 +! +! enddo +! close(io_coord) +! +! end subroutine rd0 + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! read the coordinates in 'coord' style + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine rd(init,fname,nuc,xyz,iat) + + intrinsic :: get_command_argument + + integer :: nuc,nn, k + integer,optional :: iat(nuc) + integer :: io_coord, io_error + integer :: check + + real(wp),optional :: xyz(3,nuc) + real(wp) :: xx(10) + + character(len=:), allocatable :: fname + character(len=30) :: xyzfile + + logical :: tmcoord + logical :: init + logical :: ex + + tmcoord = .false. + + ! this is not yet finished +start: if ( init ) then + inquire(file='coord',exist=ex) + +exst: if ( ex ) then + fname = 'coord' + + else ! get argument line input file or give file name + + call get_command_argument(1, value=xyzfile, status=check) + fname = xyzfile + + if (check > 0 ) then + write(*,*) '- Which input file ? - ' + read(*,'(a)') xyzfile + + if (xyzfile /= ' ') then + tmcoord = .false. + fname = xyzfile + write(*,*) ' Reading input file : ', fname + else + stop '- No input provided - E X I T - ' + endif + + endif + + endif exst + + endif start + + ! this check is important for '.not. init' call + if (fname == 'coord') tmcoord = .true. + + open(file=fname, newunit=io_coord, status='old', iostat=io_error) + + if (io_error > 0) then + write (*,*) + stop ' - Missing coordinate file - E X I T - ' + write (*,*) + endif + + + nuc=0 + + ! either turbomole coord file or xyz file + + if (tmcoord) then + do + read(io_coord,'(a)',iostat=iocheck)line + if (iocheck < 0) exit + if (iocheck > 0) stop 'Error in rd' + + if(index(line,'$redu').ne.0)return + if(index(line,'$user').ne.0)return + + call readl(line,xx,nn) + + if (nn < 3) cycle + + nuc=nuc+1 + + if (.not. init) then + xyz(1,nuc)=xx(1) + xyz(2,nuc)=xx(2) + xyz(3,nuc)=xx(3) + iat(nuc)=toNumber(line) + endif + + enddo + + else ! no coord file (here we take xyz) + read(io_coord,*) nuc + read(io_coord,*) + + if (.not. init) then + + nuc = 0 + do + read(io_coord, '(a)',iostat=iocheck) line + if (iocheck > 0) stop 'error in xyz file' + if (iocheck < 0) exit ! EOF + + nuc=nuc+1 + + call readl(line,xx,nn) + iat(nuc)=toNumber(line) + xyz(1,nuc)=xx(1)*aatoau + xyz(2,nuc)=xx(2)*aatoau + xyz(3,nuc)=xx(3)*aatoau + + end do + endif + endif + + close(io_coord) + + end subroutine rd + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! read qcxms.start file + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine rdstart(itrj,nat,xyz,velo,velof,tadd,eimp) + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: itrj,nat + integer :: j,ndum + integer :: io_start, ierror + + real(wp) :: xyz (3,nat) + real(wp) :: velo(3,nat) + real(wp) :: velof (nat) + real(wp) :: tadd,eimp + + character(len=80) :: fname + + fname='qcxms.start' + + open(file=fname,newunit=io_start,status='old', & + action='read',iostat=ierror) + + if(ierror > 0) stop ' - Missing qcxms.start file! -' + + read (io_start,*) itrj,ndum + read (io_start,'(2D22.14)') eimp,tadd + + if (ndum /= nat) stop '- error in rdstart -' + + do j = 1, nat + read (io_start,'(7D22.14)') xyz(1:3,j), velo(1:3,j), velof(j) + enddo + + close(io_start) + + end subroutine rdstart + + +end module qcxms_read_coordinates + diff --git a/src/readcommon.f90 b/src/readcommon.f90 new file mode 100644 index 0000000..b485996 --- /dev/null +++ b/src/readcommon.f90 @@ -0,0 +1,8 @@ +module readcommon + use xtb_mctc_accuracy, only: wp + implicit none + + integer :: iocheck = 0 + character(len=80) :: line + +end module readcommon diff --git a/src/readl.f90 b/src/readl.f90 new file mode 100644 index 0000000..f34ed85 --- /dev/null +++ b/src/readl.f90 @@ -0,0 +1,127 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + + +subroutine readl(a1,x,n) + use xtb_mctc_accuracy, only : wp + implicit real(wp) (a-h,o-z) + character(*) a1 + dimension x(*) + i=0 + is=1 + 10 i=i+1 + x(i)=readaa(a1,is,ib,ie) + if(ib.gt.0 .and. ie.gt.0) then + is=ie + goto 10 + endif + n=i-1 + return +end subroutine readl + + +function readaa(a,istart,iend,iend2) + use iso_fortran_env, only : wp => real64 + implicit real(wp) (a-h,o-z) + real(wp) readaa + character(*) a + + NINE=ICHAR('9') + IZERO=ICHAR('0') + MINUS=ICHAR('-') + IDOT=ICHAR('.') + ND=ICHAR('D') + NE=ICHAR('E') + IBL=ICHAR(' ') + + iend=0 + iend2=0 + idig=0 + c1=0 + c2=0 + one=1.d0 + x = 1.d0 + nl=len(a) + do j=istart,nl-1 + n=ichar(a(j:j)) + m=ichar(a(j+1:j+1)) + if(n.le.nine.and.n.ge.izero .or.n.eq.idot)goto 20 + if(n.eq.minus.and.(m.le.nine.and.m.ge.izero & + & .or. m.eq.idot)) goto 20 + enddo + readaa=0.d0 + return + 20 continue + iend=j + do i=j,nl + n=ichar(a(i:i)) + if(n.le.nine.and.n.ge.izero) then + idig=idig+1 + if (idig.gt.10) goto 60 + c1=c1*10+n-izero + elseif(n.eq.minus.and.i.eq.j) then + one=-1.d0 + elseif(n.eq.idot) then + goto 40 + else + goto 60 + endif + enddo + 40 continue + idig=0 + do ii=i+1,nl + n=ichar(a(ii:ii)) + if(n.le.nine.and.n.ge.izero) then + idig=idig+1 + if (idig.gt.10) goto 60 + c2=c2*10+n-izero + x = x /10 + elseif(n.eq.minus.and.ii.eq.i) then + x=-x + else + goto 60 + endif + enddo + ! + ! put the pieces together + ! + 60 continue + readaa= one * ( c1 + c2 * x) + do j=iend,nl + n=ichar(a(j:j)) + iend2=j + if(n.eq.ibl)return + if(n.eq.nd .or. n.eq.ne) goto 57 + enddo + return + + 57 c1=0.0d0 + one=1.0d0 + do i=j+1,nl + n=ichar(a(i:i)) + iend2=i + if(n.eq.ibl)goto 70 + if(n.le.nine.and.n.ge.izero) c1=c1*10.0d0+n-izero + if(n.eq.minus)one=-1.0d0 + enddo + 61 continue + 70 readaa=readaa*10**(one*c1) + return +end function readaa + + + diff --git a/src/rotation.f90 b/src/rotation.f90 new file mode 100644 index 0000000..c82c053 --- /dev/null +++ b/src/rotation.f90 @@ -0,0 +1,182 @@ +module qcxms_cid_rotation + use diag3x3 + use qcxms_mdinit, only: ekinet + use xtb_mctc_accuracy, only: wp + use xtb_mctc_constants, only: kB, pi + use xtb_mctc_convert + use xtb_mctc_symbols, only: toSymbol + +contains + + subroutine euler_rotation(nuc, iat, xyz, velo) + + integer :: nuc,iat(nuc) + + real(wp),intent(inout) :: xyz(3,nuc),velo(3,nuc) + real(wp) :: aalpha,abeta,agamma + real(wp) :: a,b,c + real(wp) :: rotalpha(4,4),rotbeta(4,4),rotgamma(4,4),R(4,4) + real(wp) :: dummat(4,4) + real(wp) :: rpoint(4),vpoint(4) + real(wp) :: nxyz(1:4,nuc),vnxyz(1:4,nuc) + + + !Define Euler angles + call random_number(a) + call random_number(b) + call random_number(c) + aalpha = a*2*pi + abeta = b*2*pi + agamma = c*pi + + !Define rotational matrices - y-axis-Convention + rotalpha=reshape( (/1.0d0,0.0d0,0.0d0,0.0d0,0.0d0, & + cos(aalpha),sin(aalpha),0.0d0,0.0d0,-1.0d0*sin(aalpha), & + cos(aalpha),0.0d0,0.0d0,0.0d0,0.0d0,1.0d0/),(/4,4/) ) + + rotbeta=reshape( (/COS(abeta),0.0d0,-1.0d0*SIN(abeta),0.0d0, & + 0.0d0,1.0d0,0.0d0,0.0d0,SIN(abeta),0.0d0,COS(abeta), & + 0.0d0,0.0d0,0.0d0,0.0d0,1.0d0 /),(/4,4/) ) + + rotgamma= reshape( (/ COS(agamma), SIN(agamma), 0.0d0, 0.0d0, & + -1.0d0*SIN(agamma), COS(agamma), 0.0d0,0.0d0, & + 0.0d0,0.0d0,1.0d0,0.0d0,0.0d0,0.0d0,0.0d0,1.0d0/),(/4,4/) ) + + dummat = matmul(rotalpha,rotbeta) + R = matmul(dummat,rotgamma) + + !Perform rotation + do i=1,nuc + rpoint(1) = xyz(1,i) + rpoint(2) = xyz(2,i) + rpoint(3) = xyz(3,i) + rpoint(4) = 1.0d0 + vpoint(1) = velo(1,i) + vpoint(2) = velo(2,i) + vpoint(3) = velo(3,i) + vpoint(4) = 1.0d0 + !nxyz = new xyz (rotated coord -nxyz DIM[4,atoms]) + nxyz(1:4,i) = matmul(R,rpoint) + vnxyz(1:4,i) = matmul(R,vpoint) + !re-initilize the coordinate point + rpoint = 0.0d0 + vpoint = 0.0d0 + end do + !print out new coords to rotate.xyz + write(723,*) nuc + write(723,*) ' ' + do i=1,nuc + write(723,*) toSymbol(iat(i)),' ',nxyz(1,i)/aatoau & + ,' ',nxyz(2,i)/aatoau & + ,' ',nxyz(3,i)/aatoau + end do + close(723) + + !copy the new-coords to xyz + xyz = 0.0d0 + do i =1,nuc + xyz(1,i) = nxyz(1,i) + xyz(2,i) = nxyz(2,i) + xyz(3,i) = nxyz(3,i) + velo(1,i) = vnxyz(1,i) + velo(2,i) = vnxyz(2,i) + velo(3,i) = vnxyz(3,i) + end do + + end subroutine euler_rotation + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine rotation_velo(xyz, nuc, mass, velo, velo_rot, E_rot) + + integer :: nuc, i + + real(wp) :: xyz(3,nuc),velo(3,nuc) + real(wp) :: mass(nuc) + real(wp) :: mat(3,3) + real(wp) :: velo_rot(3,nuc),xyz_omega(3,3) + real(wp) :: eigenvalue(3),eigenvector(3,3) + real(wp) :: w_new(3) + real(wp) :: E_Rot,E_Rot_Ang,ang_mom(3) + real(wp) :: Ekin,Tinit + + + ! calculate the main axes of inertia for rotational energy set-up + mat(:,:) = 0.0d0 + velo_rot(3,3) = 0.0d0 + xyz_omega = 0.0d0 + + + do i=1,nuc + mat(1,1) = mat(1,1) + ( xyz(2,i)**2 + xyz(3,i)**2)*mass(i) + mat(2,1) = mat(2,1) + (-xyz(1,i) * xyz(2,i) )*mass(i) + mat(3,1) = mat(3,1) + (-xyz(1,i) * xyz(3,i) )*mass(i) + + mat(1,2) = mat(1,2) + (-xyz(2,i) * xyz(1,i) )*mass(i) + mat(2,2) = mat(2,2) + ( xyz(1,i)**2 + xyz(3,i)**2)*mass(i) + mat(3,2) = mat(3,2) + (-xyz(2,i) * xyz(3,i) )*mass(i) + + mat(1,3) = mat(1,3) + (-xyz(3,i) * xyz(1,i) )*mass(i) + mat(2,3) = mat(2,3) + (-xyz(3,i) * xyz(2,i) )*mass(i) + mat(3,3) = mat(3,3) + ( xyz(1,i)**2 + xyz(2,i)**2)*mass(i) + enddo + + call eigvec3x3(mat,eigenvalue,eigenvector) + + ! do j=1,3 + ! write(*,*) 'Trägheitsmomente',j, eigenvalue(j) + ! write(*,*) 'Haupt-Trägheitsachsen',j, eigenvector(j) + ! enddo + ! max_val = maxval(eigenvalue) + ! min_val = minval(eigenvalue) + + ! verh = eigenvalue(1) / max_val + ! write(*,*) 'Verhaltniss1', verh + ! verh = eigenvalue(2) / max_val + ! write(*,*) 'Verhaltniss2', verh + ! verh = eigenvalue(3) / max_val + ! write(*,*) 'Verhaltniss3', verh + + ! write(*,*) 'Hauptachsen ' + ! write(*,*) eigenvector + ! write(*,*) '' + + ! Get Temperature and Ekin + call ekinet(nuc,velo,mass,Ekin,Tinit) + + check = dot_product(eigenvector(1:3,3),eigenvector(1:3,2)) + ! write(*,*) 'Ortho', check + w_new(1) = (sqrt((kB*Tinit) / eigenvalue(1))) !eigenvealue * 2 ?!? wegen kB T/2 ! wo ist die 2? + w_new(2) = (sqrt((kB*Tinit) / eigenvalue(2))) + w_new(3) = (sqrt((kB*Tinit) / eigenvalue(3))) + + ! write(*,*) 'wnew',w_new + + do i=1,3 + xyz_omega(1,i) = eigenvector(1,i) * w_new(i) !* ((2*pi)/(800*fstoau)) ! * (0.5 * kB * 300) + xyz_omega(2,i) = eigenvector(2,i) * w_new(i) !* ((2*pi)/(800*fstoau)) ! * (0.5 * kB * 300) + xyz_omega(3,i) = eigenvector(3,i) * w_new(i) !* ((2*pi)/(800*fstoau)) ! * (0.5 * kB * 300) + + enddo + + velo_rot = 0.0d0 + do i=1,nuc + do j=1,3 !Along all Eigenvectors + velo_rot(1,i) = velo_rot(1,i) + (xyz_omega(2,j)*xyz(3,i) - xyz_omega(3,j)*xyz(2,i)) + velo_rot(2,i) = velo_rot(2,i) + (xyz_omega(3,j)*xyz(1,i) - xyz_omega(1,j)*xyz(3,i)) + velo_rot(3,i) = velo_rot(3,i) + (xyz_omega(1,j)*xyz(2,i) - xyz_omega(2,j)*xyz(1,i)) + enddo + enddo + + E_Rot= 0.0d0 + E_Rot_Ang= 0.0d0 + do i=1,3 + !ang_mom(i) = eigenvalue(i) * w_new(i) + !E_Rot_Ang = E_Rot_ang + (ang_mom(i)**2 / (2*eigenvalue(i))) + E_Rot = E_Rot + (0.5 * eigenvalue(i) * (w_new(i)**2)) + enddo + + + end subroutine rotation_velo + +end module qcxms_cid_rotation diff --git a/src/tblite.f90 b/src/tblite.f90 new file mode 100644 index 0000000..52935c1 --- /dev/null +++ b/src/tblite.f90 @@ -0,0 +1,220 @@ +! This file is part of qcxms. + +!> This module defines the bridge between QCxMS and the tblite library. +module qcxms_tblite + implicit none + private + + public :: get_xtb_egrad + public :: gfn1_xtb, gfn2_xtb, ipea1_xtb + + !> Required precision for the library + integer, parameter :: wp = selected_real_kind(15) + + !> Type to implement an enumerated method selector + type :: method_selector + integer :: id + end type method_selector + + !> Selector for GFN1-xTB Hamiltonian + type(method_selector), parameter :: gfn1_xtb = method_selector(1) + + !> Selector for GFN2-xTB Hamiltonian + type(method_selector), parameter :: gfn2_xtb = method_selector(2) + + !> Selector for IPEA1-xTB Hamiltonian + type(method_selector), parameter :: ipea1_xtb = method_selector(11) + + + interface + !> Entry point for QCxMS to request calculations from the tblite library + module subroutine get_xtb_egrad(num, xyz, charge, multiplicity, method, etemp, & + & output_file, qat, energy, gradient, stat, spec_calc) + !> Atomic numbers for each atom + integer, intent(in) :: num(:) + !> Cartesian coordinates for each atom in Bohr + real(wp), intent(in) :: xyz(:, :) + !> Total atomic charge of the system + integer, intent(in) :: charge + !> Total multiplicity of the system + integer, intent(in) :: multiplicity + !> Selected method + type(method_selector), intent(in) :: method + !> Electronic temperature + real(wp), intent(in) :: etemp + !> Name of the output file to write to + character(len=*), intent(in) :: output_file + !> Atomic partial charges + real(wp), intent(out) :: qat(:) + !> Total energy + real(wp), intent(out) :: energy + !> Molecular gradient + real(wp), intent(out) :: gradient(:, :) + !> Error status + integer, intent(out) :: stat + !> HOMO + integer :: ihomo + real :: ehomo + !> Calculate MO ? + logical :: spec_calc + end subroutine get_xtb_egrad + end interface + + +end module qcxms_tblite + + + +!> Actual implementation of the tblite interface +submodule(qcxms_tblite) qcxms_tblite_impl + use mctc_env, only : error_type + use mctc_io, only : structure_type, new + use tblite_context_type, only : context_type + use tblite_wavefunction_type, only : wavefunction_type, new_wavefunction + use tblite_xtb_calculator, only : xtb_calculator + use tblite_xtb_gfn2, only : new_gfn2_calculator + use tblite_xtb_gfn1, only : new_gfn1_calculator + use tblite_xtb_ipea1, only : new_ipea1_calculator + use tblite_xtb_singlepoint, only : xtb_singlepoint + use tblite_integral_overlap !, only : get_overlap_lat + use tblite_cutoff !, only : get_lattice_points + use tblite_basis_type, only : get_cutoff + use qcxms_mo_energy, only: write_qmo + use xtb_mctc_convert + implicit none + + !> Conversion factor from Kelvin to Hartree + real(wp), parameter :: ktoau = 3.166808578545117e-06_wp + + !> Calculation accuracy + real(wp), parameter :: accuracy = 1.0_wp + + !> Label for sending informative output back + character(len=*), parameter :: info_label = "[Info] " + + !> Label for sending errors back + character(len=*), parameter :: error_label = "[Fatal] " + + !> Return status in case of unknown error + integer, parameter :: stat_fatal = -1 + + !> Return status in case an unknown method has been requested + integer, parameter :: stat_unknown_method = 5 + + +contains + + +!> Entry point for QCxMS to request calculations from the tblite library +module subroutine get_xtb_egrad(num, xyz, charge, multiplicity, method, etemp, & + & output_file, qat, energy, gradient, stat, spec_calc) + !> Atomic numbers for each atom + integer, intent(in) :: num(:) + !> Cartesian coordinates for each atom in Bohr + real(wp), intent(in) :: xyz(:, :) + !> Total atomic charge of the system + integer, intent(in) :: charge + !> Total multiplicity of the system + integer, intent(in) :: multiplicity + !> Selected method + type(method_selector), intent(in) :: method + !> Electronic temperature + real(wp), intent(in) :: etemp + !> Name of the output file to write to + character(len=*), intent(in) :: output_file + !> Atomic partial charges + real(wp), intent(out) :: qat(:) + !> Total energy + real(wp), intent(out) :: energy + !> Molecular gradient + real(wp), intent(out) :: gradient(:, :) + !> Error status + integer, intent(out) :: stat + !> HOMO + integer :: ihomo + real(wp) :: ehomo + !> Calculate MO ? + logical :: spec_calc + + type(context_type) :: ctx + type(structure_type) :: mol + type(error_type), allocatable :: error + type(xtb_calculator) :: calc + type(wavefunction_type) :: wfn + real(wp) :: sigma(3, 3) + + real(wp), allocatable :: overlap(:, :), trans(:, :) + real(wp) :: cutoff + + stat = 0 + + ! Associate output file with calculation context, all printout will be redirected + open(newunit=ctx%unit, file=output_file) + + ! Create a new molecular structure data container from the provided input + call new(mol, num, xyz, charge=real(charge, wp), uhf=min(multiplicity-1, 0)) + + ! Expand the method selector to an actual calculator + select case(method%id) + case default + call ctx%message(error_label//"Unknown method requested for calculation in tblite") + stat = stat_unknown_method + + close(ctx%unit) + return + case(gfn2_xtb%id) + call ctx%message(info_label//"Starting GFN2-xTB calculation in tblite") + call new_gfn2_calculator(calc, mol) + case(gfn1_xtb%id) + call ctx%message(info_label//"Starting GFN1-xTB calculation in tblite") + call new_gfn1_calculator(calc, mol) + case(ipea1_xtb%id) + call ctx%message(info_label//"Starting IPEA1-xTB calculation in tblite") + call new_ipea1_calculator(calc, mol) + end select + + ! Create a new wavefunction for every calculation + call new_wavefunction(wfn, mol%nat, calc%bas%nsh, calc%bas%nao, etemp * ktoau) + + ! Perform the actual calculation + call xtb_singlepoint(ctx, mol, calc, wfn, accuracy, energy, gradient, sigma, 1) + + + ! Check the calculation context for errors + if (ctx%failed()) then + ! Tear down the error stack to send the actual error messages back + call ctx%message(error_label//"Singlepoint calculation failed") + do while(ctx%failed()) + call ctx%get_error(error) + call ctx%message("-> "//error%message) + end do + stat = stat_fatal + end if + +! ! Copy results to output variables + qat(:) = wfn%qat + + if (spec_calc)then + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + allocate(overlap(calc%bas%nao, calc%bas%nao)) + cutoff = get_cutoff(calc%bas) + call get_lattice_points(mol%periodic, mol%lattice, cutoff, trans) + call get_overlap(mol, trans , cutoff, calc%bas, overlap) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ihomo = max(wfn%homoa, 1) + ehomo = wfn%emo(ihomo) + + call write_qmo(mol%nat, calc%bas%nao, calc%bas%ao2at, wfn%coeff, overlap, wfn%emo, wfn%focc, ihomo) + endif +! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + ! Cleanup, close all opened files + close(ctx%unit) + +end subroutine get_xtb_egrad + +end submodule qcxms_tblite_impl diff --git a/src/timing.f90 b/src/timing.f90 new file mode 100644 index 0000000..7c14ce7 --- /dev/null +++ b/src/timing.f90 @@ -0,0 +1,83 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +subroutine timing(t,w) + use xtb_mctc_accuracy, only : wp + real(wp) :: t,w + integer :: time_count,time_rate,time_max + call system_clock(time_count,time_rate,time_max) + call cpu_time(t) + w = real(time_count,wp)/real(time_rate,wp) +end subroutine timing + + +subroutine prtime(io,tt,ww,string) + use xtb_mctc_accuracy, only : wp + integer :: io + real(wp) :: ww,tt,t,tsec,wsec + integer :: tday,thour,tmin + integer :: wday,whour,wmin + character(len=*),intent(in) :: string + + t=tt + tday=idint(t/86400) + t=t-tday*86400 + thour=idint(t/3600) + t=t-thour*3600 + tmin=idint(t/60) + t=t-60*tmin + tsec=t + + t=ww + wday=idint(t/86400) + t=t-wday*86400 + whour=idint(t/3600) + t=t-whour*3600 + wmin=idint(t/60) + t=t-60*wmin + wsec=t + + if(tday.ne.0)then + write(io,2 )trim(string),tday,thour,tmin,tsec + write(io,20)trim(string),wday,whour,wmin,wsec + return + endif + if(thour.ne.0)then + write(io,3 )trim(string),thour,tmin,tsec + write(io,30)trim(string),whour,wmin,wsec + return + endif + if(tmin .ne.0)then + write(io,4 )trim(string),tmin,tsec + write(io,40)trim(string),wmin,wsec + return + endif + write(io,5 )trim(string),tsec + write(io,50)trim(string),wsec + return + + 2 format('cpu time for ',a,2x,i3,' d',i3,' h',i3,' m',f5.1,' s') + 3 format('cpu time for ',a,2x,i3,' h',i3,' m',f5.1,' s') + 4 format('cpu time for ',a,2x,i3,' m',f5.1,' s') + 5 format('cpu time for ',a,2x,f6.2,' s') + 20 format('wall time for ',a,2x,i3,' d',i3,' h',i3,' m',f5.1,' s') + 30 format('wall time for ',a,2x,i3,' h',i3,' m',f5.1,' s') + 40 format('wall time for ',a,2x,i3,' m',f5.1,' s') + 50 format('wall time for ',a,2x,f6.2,' s') + +end subroutine prtime + diff --git a/src/tm.f90 b/src/tm.f90 new file mode 100644 index 0000000..df30719 --- /dev/null +++ b/src/tm.f90 @@ -0,0 +1,508 @@ +module qcxms_use_turbomole + use common1 + use readcommon + use qcxms_utility, only: getspin + use xtb_mctc_accuracy, only:wp + use xtb_mctc_symbols, only: toSymbol + implicit none + + contains + + subroutine rdtmgrad(nat,g,chrg,spin,edum) + + integer :: nat,i,j + integer :: nn,io_grad + real(wp) :: g(3,nat),xx(10),edum,chrg(nat),spin(nat) + external :: system + + open(file='gradient',newunit=io_grad) + i=0 + do + read(io_grad,'(a)',iostat=iocheck)line + if (iocheck > 0)then + write(*,*) 'Something is wrong in tm.f90. Exiting...' + elseif( iocheck < 0) then !EOF + exit + else + + if(index(line,'energy').ne.0)then + call readl(line,xx,nn) + edum =xx(nn-1) + endif + if(index(line,'$end').eq.0)then + i=i+1 + else + rewind io_grad + exit + endif + endif + enddo + + ! write(*,*)'line',i + outer: do + do j=1,i-nat + read(io_grad,'(a)',iostat=iocheck)line + if (iocheck<0)exit outer !EOF + end do + do j=1,nat + read(io_grad,*)g(1,j),g(2,j),g(3,j) + end do + end do outer + close(io_grad) + + open(file='job.last',newunit=io_grad) + do + read(io_grad,'(a)',iostat=iocheck)line + if (iocheck > 0) stop 'Something is wrong in tm.f90. Exiting...' + if( iocheck < 0) exit + + if(index(line,'atomic populations from total density:').ne.0)then + read(io_grad,'(a)',iostat=iocheck)line + if( iocheck < 0) exit + read(io_grad,'(a)',iostat=iocheck)line + if( iocheck < 0) exit + do i=1,nat + read(io_grad,'(a)',iostat=iocheck)line + if( iocheck < 0) exit + call readl(line,xx,nn) + chrg(i)=xx(2) + enddo + endif + if(index(line,'Unpaired electrons ').ne.0)then + read(io_grad,'(a)',iostat=iocheck)line + if( iocheck < 0) exit + read(io_grad,'(a)',iostat=iocheck)line + if( iocheck < 0) exit + spin(1:nat)=0 + do i=1,nat + read(io_grad,'(a)',iostat=iocheck)line + if( iocheck < 0) exit + call readl(line,xx,nn) + if(nn.lt.2) exit + if(nn.gt.1)spin(int(xx(1)))=xx(2) + enddo + endif + enddo + close(io_grad) + + return + end subroutine rdtmgrad +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine rdtmenergy(fname,edum) + integer :: nn + real(wp) :: edum,xx(10) + character(len=*) :: fname + + open(unit=33,file=fname) + edum=0.0d0 + read(33,'(a)')line + read(33,'(a)')line + call readl(line,xx,nn) + edum=xx(2) + + end subroutine rdtmenergy +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine setfermi(temp) + real(wp) :: temp + character(len=80) :: atmp + external :: system + + ! write(atmp,'(''$fermi tmstrt='',F8.1,'' tmend='',F8.1)')temp,temp + write(atmp,'(''$fermi tmstrt='',F8.1,'' hlcrt=-1.0E0 stop=1.E-99 addTS noerf '')')temp + + call system('kdg fermi') + call system('kdg end') + open(unit=33,file='control',ACCESS='APPEND') + write(33,'(a)')atmp + write(33,'(''$end'')') + close(33) + + end subroutine setfermi +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine dscftm + + external :: system + + if(shell.eq.1) call system('( /usr/local/bin/ridft > job.last ) > & /dev/null') + if(shell.eq.2) call system('( ridft > job.last 2> /dev/null') + + end subroutine dscftm +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine gradtm + + external :: system + + ! if(shell.eq.1) call system('( grad >> job.last ) > & /dev/null') + ! if(shell.eq.2) call system(' grad >> job.last 2> /dev/null') + + if(shell.eq.1) call system('( /usr/local/bin/rdgrad >> job.last ) > & /dev/null') + if(shell.eq.2) call system(' rdgrad >> job.last 2> /dev/null') + + end subroutine gradtm +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine initm(n,iat,chrg,spin) + + integer :: n,iat(n),chrg,spin + integer :: idum,jdum,io,maxiter,intmem,nopen + integer :: scfconv,i + + real(wp) :: thize,thime + + character(len=20) :: atmp,gridi + character(len=30) :: basi + + logical :: strange_elem + + external :: system + + ! set strange element to false + strange_elem=.false. + ! save info + jdum=spin + call getspin(n,iat,chrg,idum) + nopen=idum/2 + spin=idum + ! check for strange elements (Cu and Pd) + do i=1,n + if(iat(i).eq.29.or.iat(i).eq.46) strange_elem=.true. + enddo + + intmem=3000 + maxiter=400 + scfconv=6 + gridi='m4' + basi='TZVP' + + if(bas.eq.1)basi='SV' + if(bas.eq.2)basi='SV' + if(bas.eq.3)basi='SV(P)' + if(bas.eq.4)basi='SVP' + if(bas.eq.5)basi='TZVP' + if(bas.eq.6)basi='ma-def2-svp' + if(bas.eq.7)basi='ma-def2-tzvp' + if(bas.eq.8)basi='ma-def2-tzvpp' + if(bas.eq.9)basi='def2-SV(P)' + if(bas.eq.10)basi='def2-SVP' + if(bas.eq.11)basi='def2-TZVP' + if(bas.eq.12)basi='def2-QZVP' + if(bas.eq.13)basi='QZVP' + if(bas.eq.14)basi='ma-def2-QZVP' + + io =11 + thize=1.d-9 + thime=1 + + open(unit=io,file='define.inp') + write(io,*)' ' + write(io,*)' ' + write(io,'(''a coord'')') + write(io,'('' sy c1'')') + write(io,*)'*' + write(io,'('' no '')') + write(io,'('' b all '',a20)') basi + write(io,*)'*' + write(io,*)'eht ' + write(io,*)' ' + if(strange_elem) write(io,*)' ' + write(io,*)chrg + if(n.eq.1)write(io,*)' ' + write(io,*)'n' + if(nopen.ne.0)then + write(io,*)'uf ',nopen + else + write(io,*)'s' + endif + write(io,*)'*' + write(io,*)' ' + write(io,*)' ' + write(io,*)' ' + write(io,*)' ' + write(io,*)' ' + write(io,*)' ' + write(io,*)' ' + write(io,*)'dft' + write(io,*)'on ' + write(io,*)'func' + write(io,*)'b-p' + write(io,*)'grid' + write(io,'(a20)') gridi + write(io,*)'q' + write(io,*)'scf' + write(io,*)'iter' + write(io,*)maxiter + write(io,*)'conv' + write(io,*)scfconv + write(io,*)'thi' + write(io,*)thize + write(io,*)int(thime) + write(io,*)'ints' + write(io,*)'y' + write(io,*)intmem,' twoint' + write(io,*)'*' + write(io,*)' ' + write(io,*)'q' + close(io) + + call system('define < define.inp > define.out') + ! now the setup: hybrid func. b3lyp, grid m4 (savings with m3 are marginal + ! and m3 grid with fermi smearing produces a noisy gradient!). Real savings + ! come with rij, extol 2.500, and scfonv 6. CAB 6.10.15 + ! gridsize m3 for GGAs - tests June 2016 CAB + call system('kdg scfdump') + call system('kdg end ') + call system('kdg dft ') + call system("echo '$dft' >> control") + ! PBE0 + if(func.eq.0) then + call system("echo ' functional pbe0' >> control") + call system("echo ' gridsize m4 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$extol 2.500 ' >> control") + call system("echo '$end ' >> control") + ! PBE12 and PBE38 do not work + elseif(func.eq.2.or.func.eq.3.or.func.eq.9.or.func.eq.13) then + stop'PBE12/PBE38/B3PW91/REVPBE not implemented with Turbomole.' + ! M062X without dispersion! + elseif(func.eq.4) then + call system("echo ' functional m062x' >> control") + call system("echo ' gridsize m4 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$extol 2.500 ' >> control") + call system("echo '$end ' >> control") + ! PBE-D3BJ + elseif(func.eq.5) then + call system("echo ' functional pbe' >> control") + call system("echo ' gridsize m3 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$end ' >> control") + ! B97-D3BJ. CAB 27.10.15 + elseif(func.eq.6) then + call system("echo ' functional b97-d' >> control") + call system("echo ' gridsize m3 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$end ' >> control") + ! B3LYP-D3BJ + elseif(func.eq.7) then + call system("echo ' functional b3-lyp' >> control") + call system("echo ' gridsize m4 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$extol 2.500 ' >> control") + call system("echo '$end ' >> control") + ! PW6B95-D3BJ + elseif(func.eq.8) then + call system("echo ' functional pw6b95' >> control") + call system("echo ' gridsize m4 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$extol 2.500 ' >> control") + call system("echo '$end ' >> control") + ! BLYP-D3BJ + elseif(func.eq.10) then + call system("echo ' functional b-lyp' >> control") + call system("echo ' gridsize m3 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$end ' >> control") + ! BP86-D3BJ + elseif(func.eq.11) then + call system("echo ' functional b-p' >> control") + call system("echo ' gridsize m3 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$end ' >> control") + ! TPSS-D3BJ + elseif(func.eq.12) then + call system("echo ' functional tpss' >> control") + call system("echo ' gridsize m3 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$end ' >> control") + ! BH-LYP-D3BJ + elseif(func.eq.15) then + call system("echo ' functional bh-lyp' >> control") + call system("echo ' gridsize m4 ' >> control") + call system("echo '$pop ' >> control") + call system("echo '$rij ' >> control") + call system("echo '$disp3 -bj ' >> control") + call system("echo '$end ' >> control") + endif + + + end subroutine initm + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This is to update the coord file with the actual coordinates of the + ! selected fragment. Necessary for the define input of any subsequent + ! trajectory. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine wrcoord(n,xyz,iat) + + integer :: i + integer :: iat(n) + integer :: n + real(wp) :: xyz(3,n) + + write(*,*)'updating coord file...' + + open(unit=43,file='coord',status='replace') + write(43,'(a)')'$coord' + do i=1,n + write(43,'(3F20.14,6x,a2)')& + & xyz(1,i),xyz(2,i),xyz(3,i),toSymbol(iat(i)) + enddo + write(43,'(a)')'$end' + close(unit=43) + + end subroutine wrcoord + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !copy stuff for turbomole + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine copytm(it) + integer :: it + character(len=80) :: fname + external :: system + + if(it.ge.10000)stop 'error 1 inside copytm' + + call system('cp coord coord.original') + + if(it.ge.1000)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp alpha TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp beta TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp control TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp basis TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i4)')it + call system(fname) + return + endif + + if(it.ge.100)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp alpha TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp beta TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp control TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp basis TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i3)')it + call system(fname) + return + endif + + if(it.ge.10)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp alpha TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp beta TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp control TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp basis TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i2)')it + call system(fname) + return + endif + + if(it.ge.0)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp alpha TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp beta TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp control TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp basis TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i1)')it + call system(fname) + return + endif + + stop 'error 2 inside copytm' + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! for caclulating IPs with TMOL (more copy needed) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine copytm_ip(it) + implicit none + + integer :: it + character(len=80) :: fname + external :: system + + if(it.ge.10000)stop 'error 1 inside copytm' + + call system('cp coord coord.original') + + if(it.ge.1000)then + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i4)')it + call system(fname) + return + endif + + if(it.ge.100)then + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i3)')it + call system(fname) + return + endif + + if(it.ge.10)then + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i2)')it + call system(fname) + return + endif + + if(it.ge.0)then + write(fname,'(''mv coord.original TMPQCXMS/TMP.'',i1)')it + call system(fname) + return + endif + + stop 'error 2 inside copytm' + + end subroutine + + +end module qcxms_use_turbomole diff --git a/src/utility.f90 b/src/utility.f90 new file mode 100644 index 0000000..bd359f6 --- /dev/null +++ b/src/utility.f90 @@ -0,0 +1,446 @@ +module qcxms_utility + use common1 + use newcommon + use xtb_mctc_accuracy, only: wp + use xtb_mctc_constants, only: kB + use xtb_mctc_convert + implicit none + + contains + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! determine two MOs whose energies add to IEE edum; a third MO (index not used) + ! represents the virtual MO (vMO) in shake-up to account for right excitation energy + + ! nao = number of AOs (alpha electrons) + ! emo = orbital energy (eigenvalues) + + subroutine momap(nao,emo,edum,mo1,mo2) + + integer :: nao,mo1,mo2,k,i1,i2 + integer :: vmo + + real(wp) :: emo(*),edum,dmin,delta,dum + + k =0 + i1=0 + i2=0 + dmin=1.d+42 + + do + mo1=irand(nao) + mo2=irand(nao) + vmo=irand(nao/2)+nao + dum=emo(mo1) + + if ( mo2 > nao / 2 ) then + mo2 = 0 + else + dum = dum + emo(mo2) + endif + + dum = dum + emo(vmo) + delta = abs(dum - edum) + + if ( delta < dmin ) then + dmin = delta + i1 = mo1 + i2 = mo2 + endif + + k = k + 1 + if ( k >= 5000 ) exit + enddo + + mo1=i1 + mo2=i2 + + end subroutine momap + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! estimate the electronic temp in Fermi smearing for given IEE and ax + subroutine setetemp(nfrag,eimp,etemp) + + integer :: nfrag + + real(wp) :: eimp,etemp + real(wp) :: tmp + + etemp = 5000. + 20000. * ax + + if(eimp.gt.0.and.nfrag.le.1)then + + tmp=max(eimp,0.0d0) + + etemp = etemp + tmp*ieetemp + + endif + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! call the qc code + subroutine qccall(iprog,fout) + + integer :: iprog + + character(len=* ) :: fout + character(len=80) :: atmp + + external system + + calls = calls + 1 + + ! DFTB+ + if(iprog.eq.0) write(atmp,'(a,''dftb+ > '',a)') trim(path),trim(fout) + + ! TM + if(iprog.eq.2)then + if(shell.eq.1) write(atmp,'(''( '',a,''ridft > '',a,'' ) > & /dev/null'')') trim(path),trim(fout) + if(shell.eq.2) write(atmp,'(''ridft > '',a,'' 2> /dev/null'')')trim(fout) + endif + + ! ORCA + if(iprog.eq.3) write(atmp,'(''orca ORCA.INPUT > '',a)') trim(fout) + + ! MNDO99 + if(iprog.eq.5) write(atmp,'(a,''mndo99 < inp > '',a)') trim(path),trim(fout) + + call system(atmp) + + ! TM GRAD + if(iprog.eq.2)then + if(shell.eq.1) write(atmp,'(''( '',a,''rdgrad >> '',a,'' ) > & /dev/null'')') trim(path),trim(fout) + if(shell.eq.2) write(atmp,'(''rdgrad >> '',a,'' 2> /dev/null'')')trim(fout) + call system(atmp) + endif + + end subroutine + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! add a gaussian in imp energy spectrum r() at energy x, width 0.1 eV + ! just plotting + subroutine gauss(r,x) + + integer :: j + + real(wp) :: r(1000),x + real(wp) :: xmi,xma,st,ee,edif,width + + xmi=0 + xma=70 + st=(xma-xmi)/1000 + width=1/1.0**2 + do j=1,1000 + ee=xmi+j*st + edif=ee-x + r(j)=r(j)+exp(-width*edif**2) + enddo + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! create Temporary TMP directories + subroutine mdtmpdir(it) + implicit none + + integer :: it + character(len=80) :: fname + external :: system + + if(it.lt.10000)write(fname,'(''mkdir TMPQCXMS/TMP.'',i4)')it + if(it.lt.1000) write(fname,'(''mkdir TMPQCXMS/TMP.'',i3)')it + if(it.lt.100) write(fname,'(''mkdir TMPQCXMS/TMP.'',i2)')it + if(it.lt.10) write(fname,'(''mkdir TMPQCXMS/TMP.'',i1)')it + + call system(fname) + end + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine copytb(it) + implicit none + + integer :: it + character(len=80) :: fname + external system + + if(it.ge.10000)stop 'error 1 inside copytb' + + if(it.ge.1000)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i4)')it + call system(fname) + ! write(fname,'(''cp charges.bin TMPQCXMS/TMP.'',i4)')it + ! call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i4)')it + call system(fname) + return + endif + + if(it.ge.100)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i3)')it + call system(fname) + return + endif + + if(it.ge.10)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i2)')it + call system(fname) + return + endif + + if(it.ge.0)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i1)')it + call system(fname) + return + endif + + stop 'error 2 inside copytb' + + end subroutine + + subroutine copymop(it) + implicit none + + integer :: it + character(len=80) :: fname + external system + + if(it.ge.10000)stop 'error 1 inside copymop' + + if(it.ge.1000)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp inp.den TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i4)')it + call system(fname) + return + endif + + if(it.ge.100)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp inp.den TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i3)')it + call system(fname) + return + endif + + if(it.ge.10)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp inp.den TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i2)')it + call system(fname) + return + endif + + if(it.ge.0)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp inp.den TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i1)')it + call system(fname) + return + endif + + stop 'error 2 inside copymop' + + end subroutine + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine copymsindo(it) + implicit none + + integer :: it + character(len=80) :: fname + external system + + if(it.ge.10000)stop 'error 1 inside copymsindo' + + if(it.ge.1000)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp DENSITY TMPQCXMS/TMP.'',i4)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i4)')it + call system(fname) + return + endif + + if(it.ge.100)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp DENSITY TMPQCXMS/TMP.'',i3)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i3)')it + call system(fname) + return + endif + + if(it.ge.10)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp DENSITY TMPQCXMS/TMP.'',i2)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i2)')it + call system(fname) + return + endif + + if(it.ge.0)then + write(fname,'(''cp qcxms.in TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp DENSITY TMPQCXMS/TMP.'',i1)')it + call system(fname) + write(fname,'(''cp coord TMPQCXMS/TMP.'',i1)')it + call system(fname) + return + endif + + stop 'error 2 inside copymsindo' + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! writing routine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine wrstart(it,nat,xyzr,velor,velofr,eimpr,taddr) + use xtb_mctc_accuracy, only: wp + ! it is # traj + ! "nat" is # atoms + ! xyz coords + ! velor velocity + ! velofr is scaling factor + ! eimpr is energy impact electron ! eimp + ! taddr is temp add + + implicit none + + integer :: it,nat + integer :: j + + real(wp) :: xyzr (3,nat) + real(wp) :: velor(3,nat) + real(wp) :: velofr ( nat) + real(wp) :: eimpr,taddr + + character(len=80) :: fname + + if(it.lt.10000) write(fname,'(''TMPQCXMS/TMP.'',i4,''/qcxms.start'')')it + if(it.lt.1000) write(fname,'(''TMPQCXMS/TMP.'',i3,''/qcxms.start'')')it + if(it.lt.100) write(fname,'(''TMPQCXMS/TMP.'',i2,''/qcxms.start'')')it + if(it.lt.10) write(fname,'(''TMPQCXMS/TMP.'',i1,''/qcxms.start'')')it + + open(unit=3,file=fname) + write(3,'(2i4)') it,nat + write(3,'(2D22.14)') eimpr,taddr + + do j=1,nat + write(3,'(7D22.14)') xyzr (1:3,j),velor(1:3,j),velofr(j) + enddo + + close(3) + + end subroutine + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! calculate # of valence electrons in mopac and dftb + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine valel(at,el) + + integer :: at + real(wp) :: el + + if(at.le.2)then + el=at + elseif(at.le.10)then + el=at-2 + elseif(at.le.18)then + el=at-10 + elseif(at.le.36)then + el=at-18 + if(at.gt.28) el=at-28 + endif + + end subroutine + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! spin value of molecule + ! returns -1 if no electrons are found (e.g. H+) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine getspin(nat,ic,chrg,isp) + + integer nat,i,j,chrg,isp,ic(nat) + + j=0 + + do i = 1, nat + j = j + ic(i) + enddo + + j = j - chrg + isp = 1 + mod(j,2) + + if ( j < 1 ) isp = -1 + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Boltzmann population for temp. t and energies e + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine boltz(units,nfrag,temp,ip,fchrg) + + integer :: nfrag,units,i + + real(wp) :: ip(nfrag),fchrg(nfrag) + real(wp) :: temp,f,esum,const + + ! kcal/mol + if (units==1) const = autokcal + ! eV + if (units==2) const = autoev + + f = temp * kB * const + + esum = 0 + + do i = 1, nfrag + esum = esum + exp(-ip(i)/f) + enddo + + do i = 1, nfrag + fchrg(i) = exp(-ip(i)/f)/esum + enddo + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! integer random number n= n ) rnd=n + + end + +end module qcxms_utility diff --git a/src/version.f90 b/src/version.f90 new file mode 100644 index 0000000..ebb5f2c --- /dev/null +++ b/src/version.f90 @@ -0,0 +1,19 @@ +module get_version +contains + + subroutine version(i) + implicit none + + integer,intent(in) :: i + character(len=:), allocatable :: line + + line ='Aug 06 20:00:00 CEST 2021 ' + + if (i.eq.0) write(*,' (22x,''*'',18x,''V5.1.0'',18x,'' *'')' ) + if (i.eq.1) write(*,' (22x,''* '',(a)'' *'')' ) line + if (i.eq.2) write(*,' (22x,''--- QCxMS V5.1.0 '',(a)'' ---'')') line + if (i.eq.33) write(33,'(22x,''--- QCxMS V5.1.0 '',(a)'' ---'')') line + + end subroutine version + +end module get_version diff --git a/src/write_fragments.f90 b/src/write_fragments.f90 new file mode 100644 index 0000000..80239be --- /dev/null +++ b/src/write_fragments.f90 @@ -0,0 +1,374 @@ +module qcxms_write_fragments + use common1 + use newcommon + use qcxms_analyse, only: analyse + use qcxms_fragments + use qcxms_utility + use xtb_mctc_accuracy, only : wp + implicit none + + contains + + subroutine manage_fragments(nuc, iat, xyz, axyz, chrg, spin, mass, imass, & + & iprog, aTlast, itrj, icoll, isec, list, chrgcont, & + & tcont, nfrag, metal3d, ECP, btf, maxsec, dtime, asave, io_res) + + integer, intent(in) :: nuc, iprog + integer :: iat(nuc) + integer :: i, j, k, l, m + integer :: io_res + integer :: itrj, icoll,isec + integer :: list(nuc) + integer :: imass(nuc) + integer, intent(out) :: nfrag + integer :: fragat(200,10) + integer :: natf(10) + integer :: num_frags + integer :: frag_number + integer :: tcont + integer :: maxsec + integer :: idum1(200) + integer :: idum2(200) + + real(wp) :: xyz(3, nuc) + real(wp) :: axyz(3, nuc) + real(wp) :: mass(nuc) + real(wp) :: chrg(nuc) + real(wp) :: spin(nuc) + real(wp) :: fragm(10) + real(wp) :: fragchrg(10), fragchrg2(10) + real(wp) :: fragip (10) + real(wp) :: fragspin(10) + real(wp) :: btf + real(wp) :: aTlast + real(wp) :: z + real(wp) :: largest_chrg, frag_atms + real(wp) :: chrgcont,chrgcont2 + real(wp) :: dtime + + logical :: ipok + logical :: metal3d + logical :: ECP + + character(len=:), allocatable :: adum + character(len=120) :: asave + character(len=80) :: fragf(nuc) + + + l=0 + num_frags = 0 + !chrgcont2 = 1.0 + frag_number = 0 + + ! calculate fragement structure, atoms, masses + call fragment_structure(nuc,iat,xyz,3.0_wp,1,0,list) + call fragmass(nuc,iat,list,mass,imass,nfrag,fragm,fragf,fragat) + + write(*,'('' fragment assigment list:'',80i1)')(list(k),k=1,nuc) + + ! compute fragment IP/EA + if (method == 3 .or. method == 4) then ! fix average geometry for CID (axyz) + call analyse(iprog,nuc,iat,xyz,list,aTlast,fragip, & + natf,ipok,icoll,isec,metal3d,ECP) + else + call analyse(iprog,nuc,iat,axyz,list,aTlast,fragip, & + natf,ipok,icoll,isec,metal3d,ECP) + endif + + ! compute charge from IPs at finite temp. + fragchrg2=1.0_wp + + if(nfrag.gt.1)then + if (method == 2 .or. method ==4) fragip = -1.0_wp * fragip !neg.ion mode + call boltz(2,nfrag,aTlast*btf,fragip,fragchrg2) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! compute charge/spin on fragment(s) according to Mpops + fragchrg = 0 + fragspin = 0 + do k = 1, nuc + frag_number = list(k) + + ! dftb + if ( prog.eq.0 ) then + call valel(iat(k),z) + fragchrg(frag_number) = fragchrg(frag_number) + z - chrg(k) + + ! mopac + elseif (prog.eq.1.or.prog.eq.5)then + fragchrg(frag_number) = fragchrg(frag_number) + chrg(k) + + ! msindo + elseif (prog.eq.4)then + call valel(iat(k),z) + fragchrg(frag_number) = fragchrg(frag_number) + z - chrg(k) + + ! tm/orca/xtb + else + fragchrg(frag_number) = fragchrg(frag_number) + chrg(k) + endif + fragspin(frag_number) = fragspin(frag_number) + spin(k) + enddo + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! take Mpop if IP calc failed + if( .not.ipok )fragchrg2 = fragchrg + + + largest_chrg = -1 + ! continune trajectory for frag with largest charge + do i = 1, nfrag + frag_atms = float(natf(i)) + if ( frag_atms * fragchrg2(i) > largest_chrg) then + largest_chrg = frag_atms * fragchrg2(i) + tcont = i ! set the NUMBER of the frag with largest chrg + endif + enddo + + ! if not the first run, take charge from earlier run + chrgcont2 = chrgcont + + ! do not continue if there are a) no frags or b) max reached + if ( nfrag == 1 .or. isec == maxsec + 1 ) then + tcont = 0 + else + chrgcont = fragchrg2(tcont) * chrgcont2 + endif + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! save masses of fragments for mspec (->mass.agr) + ! save all fragments + write(*,'('' mass'',16x,''formula'',18x,''q pop'',3x,''spin'', & + & 4x,''|q IPB|'',2x,''diss time (ps)'')') + +loop:do j = 1, nfrag + + adum='' + if( j == tcont ) adum = ' ~' + + if ( fragm(j) < 10 ) then + write(*,'('' M='',F4.2,3x,a20,2x,3i4,3F8.3,f9.3,a)') & + & fragm(j),trim(fragf(j)),itrj,icoll,isec,fragchrg(j), & + & fragspin(j),fragchrg2(j),dtime,adum + endif + + if( fragm(j) >= 10 .and. fragm(j) < 100 ) then + write(*,'('' M='',F5.2,2x,a20,2x,3i4,3F8.3,f9.3,a)') & + & fragm(j),trim(fragf(j)),itrj,icoll,isec,fragchrg(j), & + & fragspin(j),fragchrg2(j),dtime,adum + endif + + if (fragm(j) >= 100 .and. fragm(j) < 1000 ) then + write(*,'('' M='',F6.2,1x,a20,2x,3i4,3F8.3,f9.3,a)') & + & fragm(j),trim(fragf(j)),itrj,icoll,isec,fragchrg(j), & + & fragspin(j),fragchrg2(j),dtime,adum + endif + + l = 0 + + do k = 1, 200 + + if(fragat(k,j).ne.0)then + l = l + 1 + idum1(l) = fragat(k,j) + idum2(l) = k + endif + + enddo + + ! write into .res file: + ! charge(chrg), trajectory(itrj), number of collision event(icoll), + ! numbers of fragments (isec,j), + ! types of atoms in fragment (l), atomic number (idum2), amount of this + ! atom typ (idum1) from m = 1 to l + +CIDEI: if ( method == 3 .or. method == 4 ) then + if (tcont > 0) then + if (tcont == j) then + write(asave,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,icoll,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + elseif (tcont /= j) then + write(io_res,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,icoll,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + endif + + elseif (tcont == 0 ) then + if ( Temprun ) then + write(io_res,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,icoll,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + else + write(asave,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,icoll,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + endif + endif + + else !EI has no icoll + + if (tcont > 0) then + if (tcont == j) then + write(asave,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + elseif (tcont /= j) then + write(io_res,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + endif + + elseif (tcont == 0) then + write(io_res,'(F10.7,2i5,2i2,2x,i3,2x,20(i4,i3))') & + & fragchrg2(j)*chrgcont2,itrj,isec,j, & + & l,(idum2(m),idum1(m),m=1,l) + endif + endif CIDEI + + enddo loop + + write(*,*) + + end subroutine manage_fragments + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +! subroutine reset_structures (nuc, xyz, velo, iat, mass, imass, tcont, list, chrg, spin, grad, axyz) +! +! integer :: nuc +! integer :: iat(nuc), store_iat(nuc) +! integer :: imass(nuc), store_imass(nuc) +!! integer :: store_iat(nuc) +!! integer :: store_imass(nuc) +! integer :: list(nuc) +! integer :: k, j, i +! integer, intent(in) :: tcont +! +! real(wp) :: xyz(3, nuc), store_xyz(3,nuc) +! real(wp) :: velo(3,nuc), store_velo(3,nuc) +! real(wp) :: mass(nuc) , store_mass(nuc) +!! real(wp) :: store_xyz(3,nuc) +!! real(wp) :: store_velo(3,nuc) +!! real(wp) :: store_mass(nuc) +! real(wp) :: cema(3) +! real(wp) :: count_iat +! real(wp) :: chrg(nuc) +! real(wp) :: spin(nuc) +! real(wp) :: grad(3,nuc) +! real(wp) :: axyz(3,nuc) +! real(wp) :: velof(nuc) +! real(wp) :: tadd +! real(wp) :: eimp +! +! +! real(wp), allocatable :: xyz0 (:, :) +! real(wp), allocatable :: axyz0 (:, :) +! real(wp), allocatable :: grad0 (:, :) +! real(wp), allocatable :: velo0 (:, :) +! real(wp), allocatable :: chrg0 (:) +! real(wp), allocatable :: spin0 (:) +! real(wp), allocatable :: mass0 (:) +! integer, allocatable :: imass0(:) +! integer, allocatable :: iat0 (:) +! integer, allocatable :: list0 (:) +! +! allocate(xyz0 (3,nuc), & +! & axyz0(3,nuc), & +! & grad0(3,nuc), & +! & velo0(3,nuc), & +! & chrg0(nuc), & +! & spin0(nuc), & +! & imass0(nuc), & +! & mass0(nuc), & +! & iat0(nuc), & +! & list0(nuc)) +! +! +! +! write(*,*) 'XYZ', xyz +! write(*,*) 'IAT', iat +! +! k = 0 +! count_iat = 0 +! cema=0 +! if (tcont > 0) then +! do i=1,nuc +! j=list(i) +! if(j == tcont) then +! k=k+1 +! store_xyz (1:3,k) = xyz (1:3,i) +! store_velo (1:3,k) = velo(1:3,i) +! store_iat ( k) = iat ( i) +! store_mass ( k) = mass( i) +! store_imass( k) = imass( i) +! count_iat = count_iat + store_iat(k) +! cema(1:3) = cema(1:3) + store_xyz(1:3,k) * store_iat(k) +! endif +! enddo +! elseif (tcont == 0) then +! do i=1,nuc +! store_xyz (1:3,i) = xyz (1:3,i) +! store_velo(1:3,i) = velo(1:3,i) +! store_iat ( i) = iat ( i) +! store_mass( i) = mass( i) +! store_imass( i) = imass( i) +! count_iat = count_iat + store_iat(i) +! cema(1:3) = cema(1:3) + store_xyz(1:3,i) * store_iat(i) +! enddo +! endif +! +! ! move to Center-of-mass +! cema(1:3) = cema(1:3) / count_iat +! +!! ! if fragmented +! if(tcont > 0)then +! !if(nuc.le.10) nmax=nmax0/10 +! nuc = k +! endif +!! +!! ! do not continue with low masses (user) +!! if( sum(mass(1:nuc)) * autoamu < minmass )then +!! littlemass = .true. +!! exit +!! endif +!! +!! ! do not continue with small fragments +!! if(nuc <= 5)then +!! small = .true. +!! exit +!! endif +! +! +! deallocate(xyz,axyz,grad,velo,chrg,spin,iat,list,mass,imass) +! +! allocate(xyz (3,nuc), & +! & axyz(3,nuc), & +! & grad(3,nuc), & +! & velo(3,nuc), & +! & chrg(nuc), & +! & spin(nuc), & +! & iat (nuc), & +! & list(nuc), & +! & imass(nuc), & +! & mass(nuc)) +! +! do i=1,3 +! xyz(i,1:nuc) = store_xyz (i,1:nuc) - cema(i) +! enddo +! +! velo(1:3,1:nuc) = store_velo(1:3,1:nuc) +! iat ( 1:nuc) = store_iat ( 1:nuc) +! mass( 1:nuc) = store_mass( 1:nuc) +! imass( 1:nuc) = store_imass( 1:nuc) +! velof=0 +! tadd=0 +! eimp=0 +! +! write(*,*) 'IAT', iat +! +! end subroutine reset_structures + + +end module qcxms_write_fragments diff --git a/src/xtb_mctc_accuracy.f90 b/src/xtb_mctc_accuracy.f90 new file mode 100644 index 0000000..b512528 --- /dev/null +++ b/src/xtb_mctc_accuracy.f90 @@ -0,0 +1,46 @@ +! This file is part of xtb. +! +! Copyright (C) 2019-2020 Sebastian Ehlert +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +!> Numerical storage size parameters +module xtb_mctc_accuracy + implicit none + public + + + !> Single precision real numbers +! integer, parameter :: sp = selected_real_kind(6) + + !> Double precision real numbers + integer, parameter :: dp = selected_real_kind(15) + + !> Wanted precision + integer, parameter :: wp = dp + + !> Char length for integers +! integer, parameter :: i1 = selected_int_kind(2) + + !> Short length for integers +! integer, parameter :: i2 = selected_int_kind(4) + + !> Length of default integers +! integer, parameter :: i4 = selected_int_kind(9) + + !> Long length for integers +! integer, parameter :: i8 = selected_int_kind(18) + + +end module xtb_mctc_accuracy diff --git a/src/xtb_mctc_constants.f90 b/src/xtb_mctc_constants.f90 new file mode 100644 index 0000000..4976e72 --- /dev/null +++ b/src/xtb_mctc_constants.f90 @@ -0,0 +1,38 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +module xtb_mctc_constants + use xtb_mctc_accuracy, only : wp + implicit none + private + real(wp),public,parameter :: pi = 3.1415926535897932384626433832795029_wp + real(wp),public,parameter :: pi4 = 3.1415926535897932384626433832795029_wp*4._wp +! √π + real(wp),public,parameter :: sqrtpi = sqrt(pi) +! 2×π + real(wp),public,parameter :: twopi = 2.0_wp * pi +! 4×π + real(wp),public,parameter :: fourpi = 4.0_wp * pi +! π/2 + real(wp),public,parameter :: pihalf = 0.5_wp * pi +! 2π/3 + real(wp),public,parameter :: twothirdpi = 2.0_wp * pi / 3.0_wp +! Boltzmann constant in Eh/K + real(wp),public,parameter :: kB = 3.166808578545117e-06_wp +! speed of light c in vacuum in a.u. + real(wp),public,parameter :: lightspeed = 137.0359990740_wp +end module xtb_mctc_constants diff --git a/src/xtb_mctc_convert.f90 b/src/xtb_mctc_convert.f90 new file mode 100644 index 0000000..266a713 --- /dev/null +++ b/src/xtb_mctc_convert.f90 @@ -0,0 +1,64 @@ +! This file is part of xtb. +! +! Copyright (C) 2017-2020 Stefan Grimme +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +module xtb_mctc_convert + use xtb_mctc_accuracy, only : wp + use xtb_mctc_constants + implicit none + private +! convert bohr (a.u.) to Ångström and back + real(wp),public,parameter :: autoaa = 0.52917726_wp + real(wp),public,parameter :: aatoau = 1.0_wp/autoaa +! convert Hartree to eV and back + real(wp),public,parameter :: autoev = 27.21138505_wp + real(wp),public,parameter :: evtoau = 1.0_wp/autoev +! convert Hartree to kcal/mol and back + real(wp),public,parameter :: autokcal = 627.50947428_wp + real(wp),public,parameter :: kcaltoau = 1.0_wp/autokcal +! convert Hartree to kJ/mol and back + real(wp),public,parameter :: autokj = 2625.49964038_wp + real(wp),public,parameter :: kjtoau = 1.0_wp/autokj +! convert Hartree to reciproce centimeters/wavenumbers and back + real(wp),public,parameter :: autorcm = 219474.63067_wp + real(wp),public,parameter :: autowav = autorcm + real(wp),public,parameter :: rcmtoau = 1.0_wp/autorcm + real(wp),public,parameter :: wavtoau = 1.0_wp/autowav +! convert Hartree to nanometers and back + real(wp),public,parameter :: autonm = 45.56335266_wp + real(wp),public,parameter :: nmtoau = 1.0_wp/autonm +! masses +! amu -> kg :: conversion from atomic mass units to kg +! me -> kg :: electron mass (a.u.) in kg +! amu -> au :: conversion from a.u. to amu + real(wp),public,parameter :: amutokg = 1.660539040e-27_wp + real(wp),public,parameter :: kgtoamu = 1.0_wp/amutokg + real(wp),public,parameter :: metokg = 9.10938356e-31_wp + real(wp),public,parameter :: kgtome = 1.0_wp/metokg + real(wp),public,parameter :: amutoau = amutokg*kgtome + real(wp),public,parameter :: autoamu = kgtoamu*metokg +! femtosectons to atomic time units + real(wp),public,parameter :: fstoau = 41.3413733365614_wp + real(wp),public,parameter :: autofs = 1.0_wp/fstoau +! Coulomb to atomic charge units (electrons) + real(wp),public,parameter :: autoc = 1.6021766208e-19_wp + real(wp),public,parameter :: ctoau = 1.0_wp/autoc +! Debye to atomic units + real(wp),public,parameter :: autod = autoc * lightspeed * autoaa**2 * fstoau * 1.0e+16_wp + real(wp),public,parameter :: dtoau = 1.0_wp/autod +! convert meter/seconds to au units + real(wp),public,parameter :: mstoau = 1.0d0/2.18769126364D+06 +end module xtb_mctc_convert diff --git a/src/xtb_mctc_resize.f90 b/src/xtb_mctc_resize.f90 new file mode 100644 index 0000000..cacda63 --- /dev/null +++ b/src/xtb_mctc_resize.f90 @@ -0,0 +1,187 @@ +! This file is part of xtb. +! +! Copyright (C) 2019-2020 Sebastian Ehlert +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +!> Reallocation implementation for resizing arrays +module xtb_mctc_resize + use xtb_mctc_accuracy, only : wp + implicit none + private + + public :: resize + + + !> Overloaded resize interface + interface resize + module procedure :: resizeChar + module procedure :: resizeInt + module procedure :: resizeReal + module procedure :: resizeReal2d + end interface resize + + +contains + + +!> Reallocate list of integers +pure subroutine resizeInt(var, n) + + !> TODO + integer, allocatable, intent(inout) :: var(:) + + !> TODO + integer, intent(in), optional :: n + + integer, allocatable :: tmp(:) + integer :: length, currentLength + + currentLength = size(var) + if (currentLength > 0) then + if (present(n)) then + if (n <= currentLength) return + length = n + else + length = currentLength + currentLength/2 + 1 + endif + allocate(tmp(length), source=0) + tmp(:currentLength) = var(:currentLength) + deallocate(var) + call move_alloc(tmp, var) + else + if (present(n)) then + length = n + else + length = 64 + endif + allocate(var(length), source=0) + endif + +end subroutine resizeInt + + +!> Reallocate list of characters +pure subroutine resizeChar(var, n) + + !> TODO + character(len=*), allocatable, intent(inout) :: var(:) + + !> TODO + integer, intent(in), optional :: n + + character(len=:), allocatable :: tmp(:) + integer :: length, currentLength + + currentLength = size(var) + if (currentLength > 0) then + if (present(n)) then + if (n <= currentLength) return + length = n + else + length = currentLength + currentLength/2 + 1 + endif + allocate(tmp(length), mold=var) + tmp(:currentLength) = var(:currentLength) + deallocate(var) + call move_alloc(tmp, var) + else + if (present(n)) then + length = n + else + length = 64 + endif + allocate(var(length), source=' ') + endif + +end subroutine resizeChar + + +!> Reallocate list of reals +pure subroutine resizeReal(var, n) + + !> TODO + real(wp), allocatable, intent(inout) :: var(:) + + !> TODO + integer, intent(in), optional :: n + + real(wp), allocatable :: tmp(:) + integer :: length, order, currentLength + + currentLength = size(var) + if (currentLength > 0) then + if (present(n)) then + if (n <= currentLength) return + length = n + else + length = currentLength + currentLength/2 + 1 + endif + allocate(tmp(length), source=0.0_wp) + tmp(:currentLength) = var(:currentLength) + deallocate(var) + call move_alloc(tmp, var) + else + if (present(n)) then + length = n + else + length = 64 + endif + allocate(var(length), source=0.0_wp) + endif + +end subroutine resizeReal + + +!> Reallocate list of reals +pure subroutine resizeReal2d(var, n) + + !> TODO + real(wp), allocatable, intent(inout) :: var(:,:) + + !> TODO + integer, intent(in), optional :: n(2) + + real(wp), allocatable :: tmp(:,:) + integer :: length, order, currentLength + + currentLength = size(var, 2) + if (currentLength > 0) then + if (present(n)) then + if (n(2) <= currentLength) return + order = n(1) + length = n(2) + else + length = currentLength + currentLength/2 + 1 + order = size(var, 1) + endif + allocate(tmp(order, length), source=0.0_wp) + tmp(:, :currentLength) = var(:, :currentLength) + deallocate(var) + call move_alloc(tmp, var) + else + if (present(n)) then + order = n(1) + length = n(2) + else + order = 3 + length = 64 + endif + allocate(var(order,length), source=0.0_wp) + endif + +end subroutine resizeReal2d + + +end module xtb_mctc_resize diff --git a/src/xtb_mctc_symbols.f90 b/src/xtb_mctc_symbols.f90 new file mode 100644 index 0000000..de70b54 --- /dev/null +++ b/src/xtb_mctc_symbols.f90 @@ -0,0 +1,366 @@ +! This file is part of xtb. +! +! Copyright (C) 2019-2020 Sebastian Ehlert +! +! xtb is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! xtb is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with xtb. If not, see . + +!> Handle conversion between element symbols and atomic numbers +module xtb_mctc_symbols + use xtb_mctc_resize, only : resize + implicit none + private + + public :: symbolLength + public :: symbolToNumber, numberToSymbol, numberToLcSymbol + public :: toNumber, toSymbol, toLcSymbol, getIdentity + + + !> Get chemical identity + interface getIdentity + module procedure :: getIdentityNumber + module procedure :: getIdentitySymbol + end interface getIdentity + + + !> Maximum allowed length of element symbols + integer, parameter :: symbolLength = 4 + + + !> Periodic system of elements + character(len=2), parameter :: pse(118) = [ & + & 'H ','He', & + & 'Li','Be','B ','C ','N ','O ','F ','Ne', & + & 'Na','Mg','Al','Si','P ','S ','Cl','Ar', & + & 'K ','Ca', & + & 'Sc','Ti','V ','Cr','Mn','Fe','Co','Ni','Cu','Zn', & + & 'Ga','Ge','As','Se','Br','Kr', & + & 'Rb','Sr', & + & 'Y ','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd', & + & 'In','Sn','Sb','Te','I ','Xe', & + & 'Cs','Ba', & + & 'La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb', & + & 'Lu','Hf','Ta','W ','Re','Os','Ir','Pt','Au','Hg', & + & 'Tl','Pb','Bi','Po','At','Rn', & + & 'Fr','Ra', & + & 'Ac','Th','Pa','U ','Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No', & + & 'Lr','Rf','Db','Sg','Bh','Hs','Mt','Ds','Rg','Cn', & + & 'Nh','Fl','Mc','Lv','Ts','Og' ] + + + !> Lower case version of the periodic system of elements + character(len=2), parameter :: lcPse(118) = [ & + & 'h ','he', & + & 'li','be','b ','c ','n ','o ','f ','ne', & + & 'na','mg','al','si','p ','s ','cl','ar', & + & 'k ','ca', & + & 'sc','ti','v ','cr','mn','fe','co','ni','cu','zn', & + & 'ga','ge','as','se','br','kr', & + & 'rb','sr', & + & 'y ','zr','nb','mo','tc','ru','rh','pd','ag','cd', & + & 'in','sn','sb','te','i ','xe', & + & 'cs','ba','la', & + & 'ce','pr','nd','pm','sm','eu','gd','tb','dy','ho','er','tm','yb', & + & 'lu','hf','ta','w ','re','os','ir','pt','au','hg', & + & 'tl','pb','bi','po','at','rn', & + & 'fr','ra','ac', & + & 'th','pa','u ','np','pu','am','cm','bk','cf','es','fm','md','no', & + & 'lr','rf','db','sg','bh','hs','mt','ds','rg','cn', & + & 'nh','fl','mc','lv','ts','og' ] + + + !> ASCII offset between lowercase and uppercase letters + integer, parameter :: offset = iachar('a') - iachar('A') + + +contains + + +!> Convert element symbol to atomic number +elemental subroutine symbolToNumber(number, symbol) + + !> Element symbol + character(len=*), intent(in) :: symbol + + !> Atomic number + integer, intent(out) :: number + + character(len=2) :: lcSymbol + integer :: i, j, k, l + + number = 0 + lcSymbol = ' ' + + k = 0 + do j = 1, len_trim(symbol) + if (k > 2) exit + l = iachar(symbol(j:j)) + if (k >= 1 .and. l == iachar(' ')) exit + if (k >= 1 .and. l == 9) exit + if (l >= iachar('A') .and. l <= iachar('Z')) l = l + offset + if (l >= iachar('a') .and. l <= iachar('z')) then + k = k+1 + lcSymbol(k:k) = achar(l) + endif + enddo + + do i = 1, size(lcPse) + if (lcSymbol == lcPse(i)) then + number = i + exit + endif + enddo + + if (number == 0) then + select case(lcSymbol) + case('d ', 't ') + number = 1 + end select + end if + +end subroutine symbolToNumber + + +!> Convert atomic number to element symbol +elemental subroutine numberToSymbol(symbol, number) + + !> Atomic number + integer, intent(in) :: number + + !> Element symbol + character(len=2), intent(out) :: symbol + + if (number <= 0 .or. number > size(pse)) then + symbol = '--' + else + symbol = pse(number) + endif + +end subroutine numberToSymbol + + +!> Convert atomic number to element symbol +elemental subroutine numberToLcSymbol(symbol, number) + + !> Atomic number + integer, intent(in) :: number + + !> Element symbol + character(len=2), intent(out) :: symbol + + if (number <= 0 .or. number > size(lcPse)) then + symbol = '--' + else + symbol = lcPse(number) + endif + +end subroutine numberToLcSymbol + + +!> Convert element symbol to atomic number +elemental function toNumber(symbol) result(number) + + !> Element symbol + character(len=*), intent(in) :: symbol + + !> Atomic number + integer :: number + + call symbolToNumber(number, symbol) + +end function toNumber + + +!> Convert atomic number to element symbol +elemental function toSymbol(number) result(symbol) + + !> Atomic number + integer,intent(in) :: number + + !> Element symbol + character(len=2) :: symbol + + call numberToSymbol(symbol, number) + +end function toSymbol + + +!> Convert atomic number to element symbol +elemental function toLcSymbol(number) result(symbol) + + !> Atomic number + integer,intent(in) :: number + + !> Element symbol + character(len=2) :: symbol + + call numberToLcSymbol(symbol, number) + +end function toLcSymbol + + +!> Get chemical identity from a list of atomic numbers +subroutine getIdentityNumber(nId, identity, number) + + !> Number of unique species + integer, intent(out) :: nId + + !> Ordinal numbers + integer, intent(in) :: number(:) + + !> Chemical identity + integer, intent(out) :: identity(:) + + integer, allocatable :: iTmp(:) + integer :: nAt, iAt, iId + + nAt = size(identity) + allocate(iTmp(nAt)) + nId = 0 + do iAt = 1, nAt + iId = findNumber(iTmp(:nId), number(iAt)) + if (iId == 0) then + call appendNumber(iTmp, nId, number(iAt)) + iId = nId + end if + identity(iAt) = iId + end do + +end subroutine getIdentityNumber + + +!> Get chemical identity from a list of element symbols +subroutine getIdentitySymbol(nId, identity, symbol) + + !> Number of unique species + integer, intent(out) :: nId + + !> Element symbols + character(len=symbolLength), intent(in) :: symbol(:) + + !> Chemical identity + integer, intent(out) :: identity(:) + + character(len=symbolLength), allocatable :: sTmp(:) + integer :: nAt, iAt, iId + + nAt = size(identity) + allocate(sTmp(nAt)) + nId = 0 + do iAt = 1, nAt + iId = findSymbol(sTmp(:nId), symbol(iAt)) + if (iId == 0) then + call appendSymbol(sTmp, nId, symbol(iAt)) + iId = nId + end if + identity(iAt) = iId + end do + +end subroutine getIdentitySymbol + + +!> Find element symbol in an unordered list, all entries are required to be unique +pure function findSymbol(list, symbol) result(position) + + !> List of element symbols + character(len=*), intent(in) :: list(:) + + !> Element symbol + character(len=*), intent(in) :: symbol + + !> Position of the symbol in list if found, otherwise zero + integer :: position + integer :: iSym + + position = 0 + do iSym = 1, size(list) + if (symbol == list(iSym)) then + position = iSym + exit + end if + end do + +end function findSymbol + + +!> Find atomic number in an unordered list, all entries are required to be unique +function findNumber(list, number) result(position) + + !> List of atomic numbers + integer, intent(in) :: list(:) + + !> Atomic number + integer, intent(in) :: number + + !> Position of the number in list if found, otherwise zero + integer :: position + integer :: iNum + + position = 0 + do iNum = 1, size(list) + if (number == list(iNum)) then + position = iNum + exit + end if + end do + +end function findNumber + + +!> Append an element symbol to an unsorted list, to ensure no dublicates search +!> for the element symbol first +pure subroutine appendSymbol(list, nList, symbol) + + !> List of element symbols + character(len=*), allocatable, intent(inout) :: list(:) + + !> Current occupied size of list + integer, intent(inout) :: nList + + !> Elements symbol + character(len=*), intent(in) :: symbol + + if (nList >= size(list)) then + call resize(list) + end if + + nList = nList + 1 + list(nList) = symbol + +end subroutine appendSymbol + + +!> Append an atomic number to an unsorted list, to ensure no dublicates search +!> for the atomic number first +pure subroutine appendNumber(list, nList, number) + + !> List of atomic number + integer, allocatable, intent(inout) :: list(:) + + !> Current occupied size of list + integer, intent(inout) :: nList + + !> Atomic number + integer, intent(in) :: number + + if (nList >= size(list)) then + call resize(list) + end if + + nList = nList + 1 + list(nList) = number + +end subroutine appendNumber + + +end module xtb_mctc_symbols diff --git a/subprojects/.gitignore b/subprojects/.gitignore new file mode 100644 index 0000000..63ea916 --- /dev/null +++ b/subprojects/.gitignore @@ -0,0 +1 @@ +/*/ diff --git a/subprojects/dftd3.wrap b/subprojects/dftd3.wrap new file mode 100644 index 0000000..be8617f --- /dev/null +++ b/subprojects/dftd3.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = dftd3 +url = https://github.com/awvwgk/simple-dftd3 +revision = head diff --git a/subprojects/dftd4.wrap b/subprojects/dftd4.wrap new file mode 100644 index 0000000..822f7bf --- /dev/null +++ b/subprojects/dftd4.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = dftd4 +url = https://github.com/dftd4/dftd4 +revision = head diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap new file mode 100644 index 0000000..6b71458 --- /dev/null +++ b/subprojects/mctc-lib.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = mctc-lib +url = https://github.com/grimme-lab/mctc-lib +revision = v0.2.3 diff --git a/subprojects/mstore.wrap b/subprojects/mstore.wrap new file mode 100644 index 0000000..6f62081 --- /dev/null +++ b/subprojects/mstore.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = mstore +url = https://github.com/grimme-lab/mstore +revision = v0.1.2 diff --git a/subprojects/multicharge.wrap b/subprojects/multicharge.wrap new file mode 100644 index 0000000..722c975 --- /dev/null +++ b/subprojects/multicharge.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = multicharge +url = https://github.com/grimme-lab/multicharge +revision = v0.1.1 diff --git a/subprojects/s-dftd3.wrap b/subprojects/s-dftd3.wrap new file mode 100644 index 0000000..938c0a1 --- /dev/null +++ b/subprojects/s-dftd3.wrap @@ -0,0 +1,2 @@ +[wrap-redirect] +filename = tblite/subprojects/s-dftd3.wrap diff --git a/subprojects/tblite.wrap b/subprojects/tblite.wrap new file mode 100644 index 0000000..127a353 --- /dev/null +++ b/subprojects/tblite.wrap @@ -0,0 +1,4 @@ +[wrap-git] +directory = tblite +url = https://github.com/awvwgk/tblite +revision = head diff --git a/subprojects/toml-f.wrap b/subprojects/toml-f.wrap new file mode 100644 index 0000000..8085271 --- /dev/null +++ b/subprojects/toml-f.wrap @@ -0,0 +1,2 @@ +[wrap-redirect] +filename = tblite/subprojects/toml-f.wrap