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Reading fchk file #103

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rafa-pr opened this issue Nov 27, 2024 · 2 comments
Closed

Reading fchk file #103

rafa-pr opened this issue Nov 27, 2024 · 2 comments

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@rafa-pr
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rafa-pr commented Nov 27, 2024

Dear all,

I want to read a fchk file in order to pass the coefficients and density matrix generated with gaussian to a lowdin calculation that doesnt perform the SCF procedure.

Was including the following CONTROL lines:

  1. readFchk = T
  2. noSCF = T

However i was getting an error from the Molecular_system subroutine for reading this file. Tried renaming it to the same as the input, for example test.lowdin (input) and including a "test.fchk" file on the same directory but got the same issue on "no fchk file found". Also tried with other names for the fchk file with no success.

Additionally, i would like to ask if theres a possibility for LOWDIN to read a wfn file (either a .vec file or a fchk one) only for electrons and perform the SCF for another quantum species (positron in a more specific case). I would like to use the coefficients and density matrix calculated for electrons and pass that one for a calculation of a system that includes a positron. For example (not the case but something in mind) i get a CISD wfn for electrons in say CH3OH and want to keep those coeffcients and run the CH3OH:e+ system so it solves HF for the whole system generating the solution for the positron.

Hopefully we can discuss this and thanks in advance.

Have a good one.

@fsmoncadaa
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Hello Rafa!

Your first question points to two issues in the code.
First, the "lowdin" bash script it is not moving the *fchk files from the input folder to the scratch folder.
Second, the code is expecting a fchk for each species in the system. If you have positrons and electrons, and the input is named "test.lowdin", it will search for "test.E-.fchk" and "test.POSITRON.fchk". If it fails to find any of them, it will throw the error. These two issues are easy to fix.

As for your second question, you can do that with lowdin using ".vec" or ".plainvec" files. If you pass a file that doesn't contain the coefficients for the positron, it will read the coefficients for the E-, use them to compute its density matrix, and then it will do the hcore guess for the positron. See the files attached for a example.
In the output it will print:
" Combination coefficients for E-ALPHA were read from H.APMO.READCOEFF.plainvec
Combination coefficients for E-BETA were read from H.APMO.READCOEFF.plainvec
Usign HCORE density guess for species: H_1"
readCoeff.zip

I'm currently working on a branch fixing small things, so I might fix the fchk error this week, and add some tests with fchk files to avoid having these problems in the future

Cheers

@rafa-pr
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rafa-pr commented Nov 27, 2024

Hello Felix,

Thanks for the info. I copied the fchk file with the proper file name to the scratch file and it worked perfectly. As well as reading the electronic coefficients for a multicomponent calculation.

Thanks again.

Best,

fsmoncadaa added a commit that referenced this issue Nov 27, 2024
…he mass from the isotope as the default value for the nuclear mass. Solves issues #31 and #100

Added the option to define "eta" (particles per orbital) directly from the input. As example, one test defining positron in closed shell.
Removed the TIP4P particles and potentials from lib/databases, and now they are passed directly from the input (see these tests as examples).
Added a test for the isotopes mass.
Merged externalPotential and interPotential into a single module GTFpotential
Now the script moves the fchk to/from the scratch. Also, when looking for the coefficients from these files, now it does not stop when it fails to find a fchk for a species, instead does a HCore guess. However, the fchks tests are still missing (related to #103)
fsmoncadaa added a commit that referenced this issue Dec 13, 2024
Added tests for Erkale localization, reading fchk files (for issue #103) and the WF-in-DFT method I implemented in my PhD thesis.
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