LCPQ/resultsFile
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Merge branch 'master' into master

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Anthony Scemama 2017-04-21 21:34:11 +02:00 committed by GitHub
commit f1c1053ac6
2 changed files with 11 additions and 12 deletions
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3
resultsFile/Modules/gamessFile.py
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@ -38,7 +38,7 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
"Ne_pot_energies", "pot_energies", \ "Ne_pot_energies", "pot_energies", \
"kin_energies", "virials", "point_group", "num_elec", \ "kin_energies", "virials", "point_group", "num_elec", \
"charge", "multiplicity","nuclear_energy","dipole","geometry",\ "charge", "multiplicity","nuclear_energy","dipole","geometry",\
"basis","mo_sets","mo_types","mulliken_mo","mulliken_ao",\ "basis","pseudo", "mo_sets","mo_types","mulliken_mo","mulliken_ao",\
"mulliken_atom","lowdin_ao", "mulliken_atom","lowdin_atom",\ "mulliken_atom","lowdin_ao", "mulliken_atom","lowdin_atom",\
"two_e_int_ao", "determinants", "num_alpha", "num_beta",\ "two_e_int_ao", "determinants", "num_alpha", "num_beta",\
"closed_mos", "active_mos", "virtual_mos", \ "closed_mos", "active_mos", "virtual_mos", \
@ -1348,7 +1348,6 @@ class gamessFile(resultsFile):
pass pass
return self._num_states return self._num_states
def get_pseudo(self): def get_pseudo(self):
if self._pseudo is None: if self._pseudo is None:
try: try:

20
resultsFile/resultsFile.py
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@ -69,18 +69,18 @@ local_vars = [ \
( 'quadrupole' , "Quadrupole moment"), ( 'quadrupole' , "Quadrupole moment"),
( 'num_states' , "Number of electronic states"), ( 'num_states' , "Number of electronic states"),
# Geometry properties # Geometry properties
( 'point_group' , "Symmetry used."), ( 'point_group' , "Symmetry used."),
( 'geometry' , "Atom types and coordinates."), ( 'geometry' , "Atom types and coordinates."),
( 'symmetries' , "Irreducible representations"), ( 'symmetries' , "Irreducible representations"),
( 'num_elec' , "Number of electrons."), ( 'num_elec' , "Number of electrons."),
( 'num_alpha' , "Number of Alpha electrons."), ( 'num_alpha' , "Number of Alpha electrons."),
( 'num_beta' , "Number of Beta electrons."), ( 'num_beta' , "Number of Beta electrons."),
( 'charge' , "Charge of the system."), ( 'charge' , "Charge of the system."),
( 'multiplicity' , "Spin multiplicity of the system."), ( 'multiplicity' , "Spin multiplicity of the system."),
( 'nuclear_energy', "Repulsion of the nuclei."), ( 'nuclear_energy ', "Repulsion of the nuclei."),
( 'gradient_energy', "Gradient of the Energy wrt nucl coord."), ( 'gradient_energy', "Gradient of the Energy wrt nucl coord."),
# Basis set # Basis set
( 'basis' , "Basis set definition"), ( 'basis' , "Basis set definition"),
( 'uncontracted_basis', "Uncontracted Basis set"), ( 'uncontracted_basis', "Uncontracted Basis set"),
# Pseudopotentials # Pseudopotentials
( 'pseudo' , "Pseudopotential data"), ( 'pseudo' , "Pseudopotential data"),