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141 lines
5.7 KiB
Markdown
141 lines
5.7 KiB
Markdown
# resultsFile
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Python interface to read output files of quantum chemistry programs
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To add a module to read a new kind of output file, just add a file
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in the `Modules` directory.
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# Using the library
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Example (`resultsFile` is supposed to be in your `sys.path`):
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``` Python
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import resultsFile
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file = resultsFile.getFile("g09_output.log")
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print('recognized as', str(file).split('.')[-1].split()[0])
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print(file.mo_sets)
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```
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## Constraints
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### Gaussian09
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* `GFPRINT` : Needed to read the AO basis set
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* `pop=Full` : Needed to read all the MOs
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* `#p CAS(SlaterDet)` : CAS-SCI CI coefficients
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When doing a CAS with Gaussian, first do the Hartree-Fock calculation saving the checkpoint
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file and then do the CAS in a second calculation.
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### GAMESS-US
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For MCSCF calculations, first compute the MCSCF single-point wave function with
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the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in
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the GAMESS input file, and run a single-point GUGA CI calculation with the
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following keywords:
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* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients
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* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants
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* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals
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### Molpro (deprecated)
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* `print, basis;` : Needed to read the AO basis set
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* `gprint,orbital;` : Needed to read the MOs
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* `gprint,civector; gthresh,printci=0.;` : Needed to read the CI coefficients
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* `orbprint` : Ensures all the MOs are printed
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An RHF calculation is mandatory before any MCSCF calculation, since some
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information is printed only the RHF section. Be sure to print *all* molecular
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orbitals using the `orbprint` keyword, and to use the same spin multiplicity
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and charge between the RHF and the CAS.
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# Debugging
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Any module can be run as an stand-alone executable. For example:
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```
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$ resultsFile/Modules/gamessFile.py
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resultsFile version 1.0, Copyright (C) 2007 Anthony SCEMAMA
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resultsFile comes with ABSOLUTELY NO WARRANTY; for details see the
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gpl-license file.
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This is free software, and you are welcome to redistribute it
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under certain conditions; for details see the gpl-license file.
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Usage:
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------
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resultsFile/Modules/gamessFile.py [options] file
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Options:
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--------
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--date : When the calculation was performed.
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--version : Version of the code generating the file.
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--machine : Machine where the calculation was run.
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--memory : Requested memory for the calculation.
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--disk : Requested disk space for the calculation.
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--cpu_time : CPU time.
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--author : Who ran the calculation.
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--title : Title of the run.
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--units : Units for the geometry (au or angstroms).
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--methods : List of calculation methods.
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--options : Options given in the input file.
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--spin_restrict : Open-shell or closed-shell calculations.
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--conv_threshs : List of convergence thresholds.
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--energies : List of energies.
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--one_e_energies : List of one electron energies.
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--two_e_energies : List of two electron energies.
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--ee_pot_energies : List of electron-electron potential energies.
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--Ne_pot_energies : List of nucleus-electron potential energies.
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--pot_energies : List of potential energies.
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--kin_energies : List of kinetic energies.
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--virials : Virial ratios.
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--point_group : Symmetry used.
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--num_elec : Number of electrons.
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--charge : Charge of the system.
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--multiplicity : Spin multiplicity of the system.
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--nuclear_energy : Repulsion of the nuclei.
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--dipole : Dipole moment
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--geometry : Atom types and coordinates.
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--basis : Basis set definition
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--mo_sets : List of molecular orbitals
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--mo_types : Types of molecular orbitals (canonical, natural,...)
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--mulliken_mo : Mulliken atomic population in each MO.
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--mulliken_ao : Mulliken atomic population in each AO.
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--mulliken_atom : Mulliken atomic population.
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--lowdin_ao : Lowdin atomic population in each AO.
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--mulliken_atom : Mulliken atomic population.
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--lowdin_atom : Lowdin atomic population.
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--two_e_int_ao : Two electron integrals in AO basis
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--determinants : List of Determinants
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--num_alpha : Number of Alpha electrons.
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--num_beta : Number of Beta electrons.
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--closed_mos : Closed shell molecular orbitals
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--active_mos : Active molecular orbitals
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--virtual_mos : Virtual molecular orbitals
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--determinants_mo_type : MO type of the determinants
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--det_coefficients : Coefficients of the determinants
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--csf_mo_type : MO type of the determinants
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--csf_coefficients : Coefficients of the CSFs
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--symmetries : Irreducible representations
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--occ_num : Occupation numbers
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--csf : List of Configuration State Functions
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--num_states : Number of electronic states
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--two_e_int_ao_filename :
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--one_e_int_ao_filename :
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--atom_to_ao_range :
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--gradient_energy : Gradient of the Energy wrt nucl coord.
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--text :
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--uncontracted_basis :
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--uncontracted_mo_sets :
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```
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