![]() correcting the phase in the CSF information in the gamessfile module See merge request scemama/resultsFile!2 |
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resultsFile | ||
.gitignore | ||
LICENSE | ||
MANIFEST.in | ||
README.md | ||
setup.cfg | ||
setup.py |
resultsFile
Python interface to read output files of quantum chemistry programs
To add a module to read a new kind of output file, just add a file in
the Modules
directory.
Using the library
Example (resultsFile
is supposed to be in your
sys.path
):
import resultsFile
file = resultsFile.getFile("g09_output.log")
print('recognized as', str(file).split('.')[-1].split()[0])
print(file.mo_sets)
Constraints
Gaussian09
GFPRINT
: Needed to read the AO basis setpop=Full
: Needed to read all the MOs#p CAS(SlaterDet)
: CAS-SCI CI coefficients
When doing a CAS with Gaussian, first do the Hartree-Fock calculation saving the checkpoint file and then do the CAS in a second calculation.
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$GUGDIA
group to use a threshold of 1.E-4 on the CI coefficientsNPRT=2
in the$CIDRT
group to print the CSF expansions in terms of Slater determinantsPRTMO=.T.
in the$GUESS
group to print the molecular orbitals
Molpro (deprecated)
print, basis;
: Needed to read the AO basis setgprint,orbital;
: Needed to read the MOsgprint,civector; gthresh,printci=0.;
: Needed to read the CI coefficientsorbprint
: Ensures all the MOs are printed
An RHF calculation is mandatory before any MCSCF calculation, since
some information is printed only the RHF section. Be sure to print
all molecular orbitals using the orbprint
keyword,
and to use the same spin multiplicity and charge between the RHF and the
CAS.
Debugging
Any module can be run as an stand-alone executable. For example:
$ resultsFile/Modules/gamessFile.py
resultsFile version 1.0, Copyright (C) 2007 Anthony SCEMAMA
resultsFile comes with ABSOLUTELY NO WARRANTY; for details see the
gpl-license file.
This is free software, and you are welcome to redistribute it
under certain conditions; for details see the gpl-license file.
Usage:
------
resultsFile/Modules/gamessFile.py [options] file
Options:
--------
--date : When the calculation was performed.
--version : Version of the code generating the file.
--machine : Machine where the calculation was run.
--memory : Requested memory for the calculation.
--disk : Requested disk space for the calculation.
--cpu_time : CPU time.
--author : Who ran the calculation.
--title : Title of the run.
--units : Units for the geometry (au or angstroms).
--methods : List of calculation methods.
--options : Options given in the input file.
--spin_restrict : Open-shell or closed-shell calculations.
--conv_threshs : List of convergence thresholds.
--energies : List of energies.
--one_e_energies : List of one electron energies.
--two_e_energies : List of two electron energies.
--ee_pot_energies : List of electron-electron potential energies.
--Ne_pot_energies : List of nucleus-electron potential energies.
--pot_energies : List of potential energies.
--kin_energies : List of kinetic energies.
--virials : Virial ratios.
--point_group : Symmetry used.
--num_elec : Number of electrons.
--charge : Charge of the system.
--multiplicity : Spin multiplicity of the system.
--nuclear_energy : Repulsion of the nuclei.
--dipole : Dipole moment
--geometry : Atom types and coordinates.
--basis : Basis set definition
--mo_sets : List of molecular orbitals
--mo_types : Types of molecular orbitals (canonical, natural,...)
--mulliken_mo : Mulliken atomic population in each MO.
--mulliken_ao : Mulliken atomic population in each AO.
--mulliken_atom : Mulliken atomic population.
--lowdin_ao : Lowdin atomic population in each AO.
--mulliken_atom : Mulliken atomic population.
--lowdin_atom : Lowdin atomic population.
--two_e_int_ao : Two electron integrals in AO basis
--determinants : List of Determinants
--num_alpha : Number of Alpha electrons.
--num_beta : Number of Beta electrons.
--closed_mos : Closed shell molecular orbitals
--active_mos : Active molecular orbitals
--virtual_mos : Virtual molecular orbitals
--determinants_mo_type : MO type of the determinants
--det_coefficients : Coefficients of the determinants
--csf_mo_type : MO type of the determinants
--csf_coefficients : Coefficients of the CSFs
--symmetries : Irreducible representations
--occ_num : Occupation numbers
--csf : List of Configuration State Functions
--num_states : Number of electronic states
--two_e_int_ao_filename :
--one_e_int_ao_filename :
--atom_to_ao_range :
--gradient_energy : Gradient of the Energy wrt nucl coord.
--text :
--uncontracted_basis :
--uncontracted_mo_sets :