def format_infile_string(self):
"""
"""
# Handle memory and comment
memcmd, _memkw = """***, %s\nmemory,%d,m\n""" % (self.molecule.tagline, int(math.ceil(self.memory / 8.0))), {}
# Handle molecule and basis set
molcmd, _molkw = self.molecule.format_molecule_for_molpro(), {}
# format global convergence directions
# text += self.format_global_parameters()
_cdscmd, cdskw = muster_cdsgroup_options(self.method)
# Handle calc type and quantum chemical method
mdccmd, mdckw, mdcls = procedures["energy"][self.method](self.method, self.dertype, self.molecule)
_bascmd, baskw = self.muster_basis_options()
# # format options
# optcmd = qcdb.options.prepare_options_for_psi4(mdckw)
# make options from imdb only user options (currently non-existent). set basis and castup from here.
# Handle driver vs input/default keyword reconciliation
userkw = self.options
# userkw = p4util.prepare_options_for_modules()
# userkw = qcdb.options.reconcile_options(userkw, memkw)
# userkw = qcdb.options.reconcile_options(userkw, molkw)
userkw = options.reconcile_options2(userkw, cdskw)
userkw = options.reconcile_options2(userkw, baskw)
# userkw = qcdb.options.reconcile_options(userkw, psikw)
userkw = options.reconcile_options2(userkw, mdckw)
# Handle conversion of psi4 keyword structure into cfour format
# optcmdB = options.prepare_options_for_psi4(userkw)
optcmd = prepare_options_for_molpro(userkw, mdcls)
bascmd, _baskw = self.prepare_basis_for_molpro(), {} # self.options['BASIS']), {}
# Handle text to be passed untouched
litcmd = """\nshow[1,20f20.12],ee*,ce*,te*\nshow[1,60f20.12],_E*\n\n"""
# Assemble infile pieces
return memcmd + molcmd + bascmd + optcmd + mdccmd + litcmd
def format_infile_string(self):
"""
"""
# Handle memory and comment
memcmd, memkw = """# %s\n\nmemory %d mb\n\n""" % (self.molecule.tagline, self.memory), {}
# Handle molecule and basis set
molcmd, molkw = self.molecule.format_molecule_for_psi4(), {}
# format global convergence directions
# text += self.format_global_parameters()
_cdscmd, cdskw = muster_cdsgroup_options()
# Handle calc type and quantum chemical method
mdccmd, mdckw = procedures['energy'][self.method](self.method, self.dertype)
# # format options
# optcmd = qcdb.options.prepare_options_for_psi4(mdckw)
# make options from imdb only user options (currently non-existent). set basis and castup from here.
# Handle driver vs input/default keyword reconciliation
userkw = self.options
# userkw = p4util.prepare_options_for_modules()
#userkw = qcdb.options.reconcile_options(userkw, memkw)
#userkw = qcdb.options.reconcile_options(userkw, molkw)
#userkw = qcdb.options.reconcile_options(userkw, baskw)
#userkw = qcdb.options.reconcile_options(userkw, psikw)
userkw = options.reconcile_options2(userkw, cdskw)
userkw = options.reconcile_options2(userkw, mdckw)
# Handle conversion of psi4 keyword structure into cfour format
optcmd = options.prepare_options_for_psi4(userkw)
# Handle text to be passed untouched to psi4
litcmd = """\nprint_variables()\n\n"""
# Assemble infile pieces
return memcmd + molcmd + optcmd + mdccmd + litcmd