LCPQ/resultsFile
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Fix bug when GFINPUT and GFPRINT are both present

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Anthony Scemama 2021-11-28 16:00:27 +01:00
parent c36e8982ad
commit 7041de4f6b
3 changed files with 19 additions and 15 deletions
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24
README.md
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@ -31,7 +31,18 @@ When doing a CAS with Gaussian, first do the Hartree-Fock calculation saving the
file and then do the CAS in a second calculation. file and then do the CAS in a second calculation.
### Molpro ### GAMESS-US
For MCSCF calculations, first compute the MCSCF single-point wave function with
the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in
the GAMESS input file, and run a single-point GUGA CI calculation with the
following keywords:
* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients
* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants
* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals
### Molpro (deprecated)
* `print, basis;` : Needed to read the AO basis set * `print, basis;` : Needed to read the AO basis set
* `gprint,orbital;` : Needed to read the MOs * `gprint,orbital;` : Needed to read the MOs
@ -44,17 +55,6 @@ orbitals using the `orbprint` keyword, and to use the same spin multiplicity
and charge between the RHF and the CAS. and charge between the RHF and the CAS.
### GAMESS-US
For MCSCF calculations, first compute the MCSCF single-point wave function with
the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in
the GAMESS input file, and run a single-point GUGA CI calculation with the
following keywords:
* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients
* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants
* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals
# Debugging # Debugging
Any module can be run as an stand-alone executable. For example: Any module can be run as an stand-alone executable. For example:

4
resultsFile/Modules/gaussianFile.py
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@ -362,6 +362,10 @@ class gaussianFile(resultsFile.resultsFileX):
try: try:
self.find_next_string("AO basis set") self.find_next_string("AO basis set")
pos = self._pos pos = self._pos
if "in the form of general" in self.text[pos]:
self._pos += 1
self.find_next_string("AO basis set")
pos = self._pos
except IndexError: except IndexError:
return None return None
try: try:

6
setup.py
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@ -33,20 +33,20 @@ with open("README.md", "r") as fh:
setuptools.setup( setuptools.setup(
name="resultsFile", name="resultsFile",
version='2.0', version='2.1',
author="Anthony Scemama", author="Anthony Scemama",
author_email="scemama@irsamc.ups-tlse.fr", author_email="scemama@irsamc.ups-tlse.fr",
description="Module for reading output files of quantum chemistry codes.", description="Module for reading output files of quantum chemistry codes.",
long_description=long_description, long_description=long_description,
long_description_content_type="text/markdown", long_description_content_type="text/markdown",
url="https://gitlab.com/scemama/resultsFile", url="https://gitlab.com/scemama/resultsFile",
download_url="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz", download_url="https://gitlab.com/scemama/resultsFile/-/archive/v2.1/resultsFile-v2.1.tar.gz",
packages=setuptools.find_packages(), packages=setuptools.find_packages(),
classifiers=[ classifiers=[
"Programming Language :: Python :: 3", "Programming Language :: Python :: 3",
"License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)", "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
"Operating System :: POSIX :: Linux", "Operating System :: POSIX :: Linux",
], ],
keywords = ['quantum chemistry', 'GAMESS', 'Gaussian', 'Molpro'], keywords = ['quantum chemistry', 'GAMESS', 'Gaussian' ],
) )