Metadata-Version: 2.1
Name: resultsFile
Version: 2.3
Summary: Module for reading output files of quantum chemistry codes.
Home-page: https://gitlab.com/scemama/resultsFile
Author: Anthony Scemama
Author-email: scemama@irsamc.ups-tlse.fr
License: UNKNOWN
Download-URL: https://gitlab.com/scemama/resultsFile/-/archive/v2.3/resultsFile-v2.3.tar.gz
Description: # 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`):
        
        ``` Python
        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 set
        * `pop=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 `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients
        * `NPRT=2` in the `$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
        * `gprint,orbital;` : Needed to read the MOs
        * `gprint,civector; gthresh,printci=0.;` : Needed to read the CI coefficients
        * `orbprint` : 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      :  
        
        ```
        
        
Keywords: quantum chemistry,GAMESS,Gaussian
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)
Classifier: Operating System :: POSIX :: Linux
Description-Content-Type: text/markdown
