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Merged
merged 1 commit into from
Jan 19, 2024
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Docs: fix a missing depencency in conda build env #3508

merged 1 commit into from
Jan 19, 2024

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@caic99 caic99 commented Jan 17, 2024

Reminder

  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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  • Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

@caic99 caic99 requested a review from WHUweiqingzhou January 18, 2024 05:27
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Good Docs!

@WHUweiqingzhou WHUweiqingzhou merged commit 722962e into deepmodeling:develop Jan 19, 2024
@caic99 caic99 deleted the caic99-patch-1 branch January 19, 2024 03:02
Flying-dragon-boxing added a commit to Flying-dragon-boxing/abacus-develop that referenced this pull request Jan 28, 2024
@Flying-dragon-boxing @WHUweiqingzhou
@kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat
Modify inputs and update to latest version (#2)
cd3a028 
* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
mohanchen added a commit that referenced this pull request May 15, 2024
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Feature: Add PEXSI Support for Gamma Only LCAO Calculation (#3561)
6138a50 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Jul 15, 2024
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Fix: fix a typo related to pexsi in fedm_gamma.cpp (#4702)
e9ef761 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Aug 9, 2024
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Refactor: Relate to PEXSI-related changes caused by refactor #4767 (#…
819bc15 
…4858)

* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Mar 7, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in h…
4f72eb8 
…amilt2density (#5973)

* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Mar 10, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Feature: Hybrid functionals for planewave basis (#5940)
33d0b4f 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Mar 11, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Fix: One segmentation fault related to EXX PW (#5993)
f93b3a9 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Mar 14, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Tests: one integrate test for exx pw, only for verifying whether exx …
7838569 
…pw works (#5994)

* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Mar 24, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Fix: Enable EXX PW ACE only when separate_loop is on (#6043)
d749424 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @Fisherd99
Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in h…
ac10d64 
…amilt2density (deepmodeling#5973)

* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (deepmodeling#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @Fisherd99
Feature: Hybrid functionals for planewave basis (deepmodeling#5940)
664d828 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (deepmodeling#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @Fisherd99
Fix: One segmentation fault related to EXX PW (deepmodeling#5993)
f158c30 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (deepmodeling#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @Fisherd99
Fix: Enable EXX PW ACE only when separate_loop is on (deepmodeling#6043)
8fc6639 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (deepmodeling#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Apr 8, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Feature: Add gamma point extrapolation for EXX PW (#6118)
28d8902 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

* add timer

* Feature: Double Grid method of EXX PW

* Feature: Double Grid method of EXX PW Stress

* Fix: Double Grid method of EXX PW Stress

* Feature: add double grid variable

* Feature: add double grid variable

* Fis: HSE stress

* Fix: HSE Stress

* Fix: Timer

* Fix: Timer

* For non mp sampling, disable extrapolation

* Modify test

* Modify mp

* Format

* Format

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Jun 2, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Feature: Spin-polarized calculations for EXX PW (#6260)
80ada9e 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

* add timer

* Feature: Double Grid method of EXX PW

* Feature: Double Grid method of EXX PW Stress

* Fix: Double Grid method of EXX PW Stress

* Feature: add double grid variable

* Feature: add double grid variable

* Fis: HSE stress

* Fix: HSE Stress

* Fix: Timer

* Fix: Timer

* For non mp sampling, disable extrapolation

* Modify test

* Modify mp

* Format

* Format

* Feature: nspin == 2 scf

* Fix: nspin == 2 scf

* Docs: EXX PW Docs

* Feature: EXX PW for nspin=2

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Jun 3, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Docs: EXX PW Documents (#6259)
025e574 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

* add timer

* Feature: Double Grid method of EXX PW

* Feature: Double Grid method of EXX PW Stress

* Fix: Double Grid method of EXX PW Stress

* Feature: add double grid variable

* Feature: add double grid variable

* Fis: HSE stress

* Fix: HSE Stress

* Fix: Timer

* Fix: Timer

* For non mp sampling, disable extrapolation

* Modify test

* Modify mp

* Format

* Format

* Feature: nspin == 2 scf

* Fix: nspin == 2 scf

* Docs: EXX PW Docs

* Feature: EXX PW for nspin=2

* Docs: EXX PW Docs

* Docs: EXX PW Docs

* Docs: EXX PW Docs, minor fixes

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
sunliang98 pushed a commit that referenced this pull request Jun 6, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Bump version v3.9.0.7 (#6275)
6dbaae8 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

* add timer

* Feature: Double Grid method of EXX PW

* Feature: Double Grid method of EXX PW Stress

* Fix: Double Grid method of EXX PW Stress

* Feature: add double grid variable

* Feature: add double grid variable

* Fis: HSE stress

* Fix: HSE Stress

* Fix: Timer

* Fix: Timer

* For non mp sampling, disable extrapolation

* Modify test

* Modify mp

* Format

* Format

* Feature: nspin == 2 scf

* Fix: nspin == 2 scf

* Docs: EXX PW Docs

* Feature: EXX PW for nspin=2

* Docs: EXX PW Docs

* Docs: EXX PW Docs

* Docs: EXX PW Docs, minor fixes

* Bump version v3.9.0.7

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Flying-dragon-boxing added a commit that referenced this pull request Jun 13, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Refactor: Optimize the code structure of K_Vectors (#6263)
6126843 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Jun 26, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Fix: Fix Compile Error on CUDA Version > 12.9 (#6337)
37bc08a 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Jul 10, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Feature: Support linear combination of coulomb_param for EXX PW (#6371)
b8e9264 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
mohanchen added a commit that referenced this pull request Jul 22, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Fix: fix exx_gamma_extrapolation error in MPI (#6404)
954d24a 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
@Flying-dragon-boxing Flying-dragon-boxing mentioned this pull request Jul 23, 2025
Merged
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mohanchen added a commit that referenced this pull request Jul 31, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Fix: wrong name in cuda "lapack" interface (#6411)
3f7e7a4 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
mohanchen added a commit that referenced this pull request Jul 31, 2025
@Flying-dragon-boxing @WHUweiqingzhou
@kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Feature: EXX PW GPU Support (#6407)
f16364d 
* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Tests: Modify Dockerfile and GitHub Workflows

* Fix: wrong abacus link for dockerfile

* Docs: added docs for pexsi inputs

* Tests: three tests added for pexsi

* Fix unit test issues in input_conv

* Very good unit test, making my laptop fan spin

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Feature: exx operator for pw basis, single kpt

* apply pexsi changes(?)

* q-e style exx_div

* Correct exxdiv

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* HSE examples

* Feature: Multi-K exx

* Feature: Multi-K exx

* Updates with latest

* Remove redundant global vars

* Update to v3.9.0

* Update to v3.9.0, now code works

* Remove Redundant cal_exx_energy in esolver_ks_pw.cpp

* Some mess

* Minor Fixes

* Fix separate loop and screening

* Add EXX stress

* EXX Energy???

* Multi-K is broken???

* Fix: Multi-K and stress

* Feature: ACE for single-K

* Feature: ACE should work for multi-K, but not for sure

* Feature: ACE works. Next step is ACE energy.

* Fix: adapt to the latest instruction for variable `conv_esolver`

* Reconstruct: move exx_helper to hamilt_pwdft

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Fix: Now EXX PW doesn't depend on LibRI

* Fix: Add input constraints for EXX PW

* Fix: Remove redundant mpi barrier

* Fix: Clean irrelevant files

* Fix: Clean irrelevant files

* Feature: add ace flag, exit on using gpu

* Refactor: Phase 1 for refactoring exx energy

* Feature: now ace calculates energy

* Feature: enable exx energy

* Fix: fix makefile compilation error

* Fix: One minor fix for a segmentation fault

* Tests: one integrate test for exx pw, only for verifying whether exx pw works

* Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works"

This reverts commit e7b606f.

* Fix: EXX PW ACE open only when separate_loop is on

* add timer

* Feature: Double Grid method of EXX PW

* Feature: Double Grid method of EXX PW Stress

* Fix: Double Grid method of EXX PW Stress

* Feature: add double grid variable

* Feature: add double grid variable

* Fis: HSE stress

* Fix: HSE Stress

* Fix: Timer

* Fix: Timer

* For non mp sampling, disable extrapolation

* Modify test

* Modify mp

* Format

* Format

* Feature: nspin == 2 scf

* Fix: nspin == 2 scf

* Docs: EXX PW Docs

* Feature: EXX PW for nspin=2

* Docs: EXX PW Docs

* Docs: EXX PW Docs

* Docs: EXX PW Docs, minor fixes

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Bump version v3.9.0.7

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* GPU EXX PW Support

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* NVTX3

* F***ing new version

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* F***ing new version

* F***ing new version

* F***ing new version

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Refactor: Use LAPACK interfaces from ATen

* Fix: Integrate test

* Fix: implement devinfo for potrf

* Fix: MPI and Makefile

* Fix: get_potential

* Fix: ace

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
mohanchen added a commit that referenced this pull request Sep 16, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Refactor: EXX PW Code Structure (#6431)
1bea8dd 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
mohanchen added a commit that referenced this pull request Sep 24, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Refactor: Simplify EXX related code in ESolver_KS_PW (#6530)
18f1c79 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Mod

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Refactor: EXX PW Code Structure (deepmodeling#6431)
1c7a299 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (deepmodeling#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (deepmodeling#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (deepmodeling#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (deepmodeling#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (deepmodeling#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (deepmodeling#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (deepmodeling#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (deepmodeling#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (deepmodeling#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (deepmodeling#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (deepmodeling#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (deepmodeling#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (deepmodeling#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (deepmodeling#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (deepmodeling#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (deepmodeling#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (deepmodeling#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Refactor: Simplify EXX related code in ESolver_KS_PW (deepmodeling#6530)
11e2c86 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (deepmodeling#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (deepmodeling#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (deepmodeling#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (deepmodeling#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (deepmodeling#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (deepmodeling#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (deepmodeling#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (deepmodeling#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (deepmodeling#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (deepmodeling#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (deepmodeling#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (deepmodeling#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (deepmodeling#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (deepmodeling#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (deepmodeling#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (deepmodeling#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (deepmodeling#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Mod

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
mohanchen added a commit that referenced this pull request Oct 3, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Performance: Optimizing EXX PW memory usage by calculating potential …
2f10362 
…on the fly (#6560)

* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Mod

* Begin EXX KPAR

* Begin EXX KPAR

* Begin EXX KPAR

* Begin EXX KPAR

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
mohanchen added a commit that referenced this pull request Oct 5, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen @ESROAMER @lanshuyue @sunliang98 @dzzz2001 @linpeize @A-006 @Critsium-xy @AsTonyshment @Cstandardlib
Fix: EXX PW GPU (#6564)
a9ac67f 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (#3497)

* more unittest of QO: towards orbital selection (#3499)

* Fix: fix bug in mulliken charge calculation (#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506)

* Build: add ccache to accelerate the testing process (#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

* Fix : unit test of module_xc (#3524)

* Fix: omit small magnetic moments to avoid numerical instability (#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (#3537)

* Feature: enable restart charge density mixing during SCF (#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

* Feature: Support linear combination of coulomb_param for EXX PW

* Fix: Fix compile issue

* Uploading hybrid gauge tddft (#6369)

* hybrid gague

* update tests

* update

* update

* update

* update

* update unit test

* fix tests

* update tests

* fix read_wfc

* fix catch_properties.sh

* fix restart

* update gpu test

* update tests

* fix

* fix input_conv

* Improve md calculation stress output in running log (#6366)

* Improve md calculation stress output in running log

* Module_IO Unittest modify

* ModuleMD Unittests modify

* modify code comment in fire_test.cpp

* maintain setprecision(8) for md stress output

* Refactor: Remove redundant Input_para from ESolver Class (#6370)

* Refactor: Replace PARAM.inp with inp in ESolver classes for consistency

* Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency

* Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method

* Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method"

This reverts commit b1bd0fd.

* Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency"

This reverts commit f4f81e3.

* Fix: Fix memory leak introduced by new gint module (#6375)

* fix memory leak

* delete copy assignment

* refactor Exx_Opt_Orb (#6378)

Co-authored-by: linpz <linpz@mail.ustc.edu.cn>

* Add use sw and fix Floating point exception  (#6372)

* remove float error in sunway

* fix ig=0

* add the sw

* change the make_dir

* unify the gg use

* fix compile bug

* add init

* temporarily remove the sunway define

* add the pesduo

* fix compile bug

* fix bug in the betar

* modify the test

* Update the output formats of rt-TDDFT (#6381)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* [Refactor] Rename grid to module_grid and genelpa to module_genelpa (#6386)

* Rename grid to module_grid

* Rename genelpa to module_genelpa

* Fix cmake

* Update the outputs of geometry relaxation (#6387)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* Feature: support the output of matrix representation of symm_ops (#6390)

* Feature: support output the matrix representation of symmetry operation

* Feature: support the output of matrix representation of symm_ops

* update the document

* Feature: Output real space wavefunction and partial charge density when `device=gpu` (#6391)

* Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im

* GPU integrate test is functional again

* Optimize RT-TDDFT dipole output (#6393)

* Perf: support GPU version of cal_force_cc with LCAO basis (#6392)

* support GPU version of cal_force_cc with LCAO basis

* fix a bug

* [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (#6388)

* Move module_lr to source_lcao

* Fix test build

* Move blas_connector to module_external

* Fix header use

* Fix internal header use

* A fierce battle with Makefile😡

* Move blacs_connector.h to module_external

* Move lapack_connector.h and lapack_wrapper.h to module_external

* Fix header usage

* Move scalapack_connector.h to module_external

* Fix a bug for the output information after relaxation (#6395)

* update the output formats of rt-TDDFT

* update the output formats of rt-TDDFT

* fix a bug

* update initialized velocities

* found some output information is still lacking in MD module

* update output information

* remove some global variables in relax_driver

* update outputs

* update relaxation outputs

* update relaxation output messages

* update tests of print info

* fix a test

* fix cg outputs

* udpate cg test

* update relax tests

* update LCAO output stress format

* change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations

* fix tests for unitcells

* update cell

* update some function names, update output A to Angstrom

* change eV/A to eV/Angstrom

* bump version to 3.9.0.10 (#6397)

Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

* Fix: fix exx_gamma_extrapolation error in MPI

* Fix: fix exx_gamma_extrapolation error in MPI

* Update lapack.cu

* Fix: Integrate test

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Fix: conv

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Fix: conv hard code thr for now

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Mod

* Begin EXX KPAR

* Begin EXX KPAR

* Begin EXX KPAR

* Begin EXX KPAR

* Fix GPU, but so ugly...

* Fix GPU, but so ugly...

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com>
Co-authored-by: lanshuyue <140165754+lanshuyue@users.noreply.github.com>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Co-authored-by: linpeize <linpeize2024@163.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Critsium <tsfxwbbzxy@163.com>
Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn>
Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com>
zgn-26714 pushed a commit to zgn-26714/abacus-develop that referenced this pull request Oct 10, 2025
@Flying-dragon-boxing @zhangzh-pku
@WHUweiqingzhou @kirk0830 @haozhihan @hongriTianqi @PeizeLin @jinzx10 @caic99 @pxlxingliang @jieli-matrix @wenfei-li @denghuilu @yizeyi18 @jingan-181 @grysgreat @mohanchen
Fix: Fix Compile Error on CUDA Version > 12.9 (deepmodeling#6337)
60e36b3 
* feat pexsi

* fix : diag not completed

* feat

* feat: pexsi hsolver

* CMake building implemented

* Works

* adapt to the new container

* Turn off USE_PEXSI

* Update LibRI to 553c91c

* modify include files

* namespace-ize

* new inputs added

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Modify inputs and update to latest version (#2)

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* add blas support for FindLAPACK.cmake (deepmodeling#3497)

* more unittest of QO: towards orbital selection (deepmodeling#3499)

* Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

* fix phase

* fix case test

* Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446)

* Refactor: namespace Conv_Coulomb_Pot_K

* Refactor: namespace Conv_Coulomb_Pot_K

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* enable the computation of all zeros in one function call (deepmodeling#3449)

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506)

* Build: add ccache to accelerate the testing process (deepmodeling#3509)

* Build: add ccache to accelerate the testing process

* Update test.yml

* Update test.yml

* Update test.yml

* Docs: to avoid the misunderstanding in docs (deepmodeling#3518)

* to avoid the misunderstanding in docs

* Update docs/quick_start/hands_on.md

Co-authored-by: Chun Cai <amoycaic@gmail.com>

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: fix a missing depencency in conda build env (deepmodeling#3508)

* Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519)

Add ENABLE_RAPIDJSON option to control the output of abacus.json

* Feature: add python wrapper for math sphbes (deepmodeling#3475)

* recommit for review

* add python wrapper

* remove timer since performace tests add

* Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (deepmodeling#3493)

* add precision control

* correct serial version of nscf_band function

* fix issue 3482

* update unit and integrated test

* update document

* correct unittest and make compatible with false and true

* fix: bug in Autotest.sh when result.ref has no totaltimeref (deepmodeling#3523)

* Fix : unit test of module_xc (deepmodeling#3524)

* Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

* update deltalambda

* avoid numerical error in orbMulP

* add constrain on Mi

* change case reference value

* Fix: fix multiple compiler warnings (deepmodeling#3515)

* Fix: add noreturn attribute to warning_quit

* Add type conversion

* fix string literal

* fix small number trunctuation

* Fix system call returned value not checked

* fix missing braket

* Refactor parameter_pool.cpp and parameter_pool.h

* remove duplicated return statements

* Change WARNING_QUIT occurances in tests

* Add warning message to help debug UT

* output the default precision flag (deepmodeling#3496)

Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>

* Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#3478)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Docs: correct some docs about mp2 smearing method (deepmodeling#3533)

* correct some docs about mp2 smearing method

* add docs about mv method

* Feature : printing band density (deepmodeling#3501)

Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>

* add some docs for PR#3501 (deepmodeling#3537)

* Feature: enable restart charge density mixing during SCF (deepmodeling#3542)

* add a new parameter mixing_restart

* do not update rho if iter==mixing_restart

* do not update rho if iter==mixing_restart-1

* reset mix and rho_mdata if iter==mixing_restart

* fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART

* re-set_mixing in eachiterinit for PW and LCAO

* enable SCF restarts in esolver_ks::RUN

* add some UnitTests

* add some Docs

* new inputs added

* Update input-main.md (deepmodeling#3551)

Solve the format problem mentioned in issue 3543

* Build: fix compatibility issue against toolchain install (deepmodeling#3540)

* Fix for finding LibXC and ELPA

* For compatibility to previous routines

* syntax fix for FindELPA.cmake

* Update cmake/FindELPA.cmake

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Using CMake interface as default for finding LibXC

* update docs

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* fix for FindLibxc: changing imcompatible if statement

* update docs for installing pkg-config

* Update FindLibxc.cmake

* Update FindLibxc.cmake

* remove previous LibXC routine in CMakeLists.txt

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Update easy_install.md with Makefile-built LibXC supported

* Update easy_install.md to include different behavior in different version on finding ELPA

* fix compatibility issue against toolchain

* Change default ELPA install routine to old one

---------

Co-authored-by: Chun Cai <amoycaic@gmail.com>

* Test: Configure performance tests for math libraries (deepmodeling#3511)

* add performace test of sphbes functions.

* fix benchmark cmake errors

* add dependencies for docker

* update docs

* add performance tests for sphbes

* add google benchmark

* rewrite benchmark tests in fixtures

* disable internal testing in benchmark

* merge benchmark into integration test

---------

Co-authored-by: StarGrys <771582678@qq.com>

* Configure Makefile Compiling, fix typos

* Fix Makefile Intel toolchains compile errors

* Fix even more PEXSI related Makefile compiling issues

* Update hsolver_pw.cpp (deepmodeling#3556)

when use_uspp==false, overlap matrix should be E.

* Fix: cuda build target (deepmodeling#3276)

* Fix: cuda buid target

* Update CMakeLists.txt

---------

Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>

---------

Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>

* Revert "Modify inputs and update to latest version"

* Update FindPEXSI.cmake to fix Comments

* Fix CI errors

* Fix CI Errors and Merge with Upstream

* Resolve Pull Request Reviews

* Fix parallel communication related issue

* Fix vars in Makefile.vars, add input tests and comments for pexsi vars

* Fix nspin > 1 cases

* Improvement: take calculated mu as new initial guess, may slightly improve performance

* Fix mistakes in the last commit

* Fix: params and features
- set default pexsi_temp
- fix md in pexsi

* fix empty lines

* Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI

* Docs: added docs for pexsi inputs

* Fix unit test issues in input_conv

* Change default pexsi_npole from 80 to 40

* Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho

* An unit test added for DiagoPexsi

* modify for changed gint interface

* correct nspin related behaviors

* add efermi passthrough

* Revert "add efermi passthrough"

This reverts commit d7b402d.

* commits to resolve conversations related to codes

* DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed

* add pexsi examples

* fix pexsi unit test (original version shouldn't run)

* add building docs for pexsi

* set cxx standard to c++14, which is required in make_unique

* Fix: Fix typo related to pexsi

* update to PPEXSIDFTDriver2

* default npoints to 1, so single core pexsi will work

* Fix Compile errors

* refactor to abandon `pdiagh`

* Fix mu_buffer and nspin

* Updates with latest

* Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

* Fix: make files in consistent with upstream

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: fix unit test

* Refactor: Remove set kvec funcs in `K_Vectors`

* Refactor: Remove final_scf

* Refactor: Fix kvecc2d/d2c

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Fix: Tests

* Refactor: Final?

* Fix

* Fix

* Fix

* Fix

* Fix: Compile Error on CUDA > 12.9

* Fix: Compile Error on CUDA > 12.9

---------

Co-authored-by: zhangzhihao <1900017707@pku.edu.cn>
Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com>
Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com>
Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com>
Co-authored-by: Haozhi Han <haozhi.han@outlook.com>
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com>
Co-authored-by: jinzx10 <jzx016@hotmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn>
Co-authored-by: YI Zeping <18586016708@163.com>
Co-authored-by: wenfei-li <liwenfei@gmail.com>
Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com>
Co-authored-by: StarGrys <771582678@qq.com>
Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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@caic99 @WHUweiqingzhou