from __future__ import print_function
"""Module with functions that encode the sequence of PSI module
calls for each of the *name* values of the energy(), optimize(),
response(), and frequency() function.
"""
import PsiMod
import shutil
import os
import subprocess
import re
import physconst
from molutil import *
from text import *
from procutil import *
from basislist import *
from functional import *
from optproc import *
# never import driver, wrappers, or aliases into this file
[docs]def run_dcft(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a density cumulant functional theory calculation.
"""
optstash = OptionsState(
['REFERENCE'])
# DCFT module should probably take a REFERENCE keyword with only UHF allowed value
PsiMod.set_global_option('REFERENCE', 'UHF')
PsiMod.scf()
returnvalue = PsiMod.dcft()
optstash.restore()
return returnvalue
[docs]def run_dcft_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
DCFT gradient calculation.
"""
optstash = OptionsState(
['REFERENCE'],
['GLOBALS', 'DERTYPE'])
PsiMod.set_global_option('DERTYPE', 'FIRST')
run_dcft(name, **kwargs)
PsiMod.deriv()
optstash.restore()
[docs]def run_omp2(name, **kwargs):
"""Function encoding sequence of PSI module calls for
an orbital-optimized MP2 computation
"""
oldref = PsiMod.get_global_option('REFERENCE')
PsiMod.set_global_option('REFERENCE', 'UHF')
PsiMod.scf()
return PsiMod.omp2()
PsiMod.set_global_option('REFERENCE', oldref)
[docs]def run_omp3(name, **kwargs):
"""Function encoding sequence of PSI module calls for
an orbital-optimized MP3 computation
"""
oldref = PsiMod.get_global_option('REFERENCE')
PsiMod.set_global_option('REFERENCE', 'UHF')
PsiMod.scf()
return PsiMod.omp3()
PsiMod.set_global_option('REFERENCE', oldref)
[docs]def run_scf(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a self-consistent-field theory (HF & DFT) calculation.
"""
lowername = name.lower()
optstash = OptionsState(
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'SCF_TYPE'],
['SCF', 'REFERENCE'])
if lowername == 'df-scf':
PsiMod.set_local_option('SCF', 'SCF_TYPE', 'DF')
elif lowername == 'hf':
if PsiMod.get_option('SCF', 'REFERENCE') == 'RKS':
PsiMod.set_local_option('SCF', 'REFERENCE', 'RHF')
elif PsiMod.get_option('SCF', 'REFERENCE') == 'UKS':
PsiMod.set_local_option('SCF', 'REFERENCE', 'UHF')
else:
pass
elif lowername == 'rhf':
PsiMod.set_local_option('SCF', 'REFERENCE', 'RHF')
elif lowername == 'uhf':
PsiMod.set_local_option('SCF', 'REFERENCE', 'UHF')
elif lowername == 'rohf':
PsiMod.set_local_option('SCF', 'REFERENCE', 'ROHF')
elif lowername == 'rscf':
if (len(PsiMod.get_option('SCF', 'DFT_FUNCTIONAL')) > 0) or PsiMod.get_option('SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
PsiMod.set_local_option('SCF', 'REFERENCE', 'RKS')
else:
PsiMod.set_local_option('SCF', 'REFERENCE', 'RHF')
elif lowername == 'uscf':
if (len(PsiMod.get_option('SCF', 'DFT_FUNCTIONAL')) > 0) or PsiMod.get_option('SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
PsiMod.set_local_option('SCF', 'REFERENCE', 'UKS')
else:
PsiMod.set_local_option('SCF', 'REFERENCE', 'UHF')
elif lowername == 'roscf':
if (len(PsiMod.get_option('SCF', 'DFT_FUNCTIONAL')) > 0) or PsiMod.get_option('SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
raise ValidationError('ROHF reference for DFT is not available.')
else:
PsiMod.set_local_option('SCF', 'REFERENCE', 'ROHF')
if 'brokensymmetry' in kwargs:
molecule = PsiMod.get_active_molecule()
multp = molecule.multiplicity()
if multp != 1:
raise ValidationError('Broken symmetry is only for singlets.')
if PsiMod.get_option('SCF','REFERENCE') != 'UHF' and lowername != 'UHF':
raise ValidationError('You must specify "set reference uhf" to use broken symmetry.')
molecule.set_multiplicity(3)
PsiMod.print_out("\n\n\tComputing high-spin triplet guess\n\n")
scf_helper(name, **kwargs)
molecule.set_multiplicity(1)
PsiMod.set_local_option('SCF', 'GUESS', 'READ')
PsiMod.print_out("\n\n\tComputing broken symmetry solution from high-spin triplet guess\n\n")
returnvalue = scf_helper(name, **kwargs)
optstash.restore()
return returnvalue
[docs]def run_scf_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a SCF gradient calculation.
"""
optstash = OptionsState(
['DF_BASIS_SCF'])
returnvalue = run_scf(name, **kwargs)
if (PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF'):
# if the df_basis_scf basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_SCF') == '':
jkbasis = corresponding_jkfit(PsiMod.get_global_option('BASIS'))
if jkbasis:
PsiMod.set_global_option('DF_BASIS_SCF', jkbasis)
PsiMod.print_out('\nNo DF_BASIS_SCF auxiliary basis selected, defaulting to %s\n\n' % (jkbasis))
else:
raise ValidationError('Keyword DF_BASIS_SCF is required.')
PsiMod.scfgrad()
else:
PsiMod.deriv()
optstash.restore()
return returnvalue
[docs]def run_libfock(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a calculation through libfock, namely RCPHF,
RCIS, RTDHF, RTDA, and RTDDFT.
"""
if (name.lower() == 'cphf'):
PsiMod.set_global_option('MODULE', 'RCPHF')
if (name.lower() == 'cis'):
PsiMod.set_global_option('MODULE', 'RCIS')
if (name.lower() == 'tdhf'):
PsiMod.set_global_option('MODULE', 'RTDHF')
if (name.lower() == 'cpks'):
PsiMod.set_global_option('MODULE', 'RCPKS')
if (name.lower() == 'tda'):
PsiMod.set_global_option('MODULE', 'RTDA')
if (name.lower() == 'tddft'):
PsiMod.set_global_option('MODULE', 'RTDDFT')
PsiMod.libfock()
[docs]def run_mcscf(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a multiconfigurational self-consistent-field calculation.
"""
return PsiMod.mcscf()
[docs]def scf_helper(name, **kwargs):
"""Function serving as helper to SCF, choosing whether to cast
up or just run SCF with a standard guess. This preserves
previous SCF options set by other procedures (e.g., SAPT
output file types for SCF).
"""
optstash = OptionsState(
['PUREAM'],
['BASIS'],
['DF_BASIS_SCF'],
['SCF', 'SCF_TYPE'],
['SCF', 'GUESS'],
['SCF', 'DF_INTS_IO'])
# if the df_basis_scf basis is not set, pick a sensible one.
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
if PsiMod.get_global_option('DF_BASIS_SCF') == '':
jkbasis = corresponding_jkfit(PsiMod.get_global_option('BASIS'))
if jkbasis:
PsiMod.set_global_option('DF_BASIS_SCF', jkbasis)
PsiMod.print_out('\nNo DF_BASIS_SCF auxiliary basis selected, defaulting to %s\n\n' % (jkbasis))
else:
raise ValidationError('Keyword DF_BASIS_SCF is required.')
optstash2 = OptionsState(
['BASIS'],
['DF_BASIS_SCF'],
['SCF', 'SCF_TYPE'],
['SCF', 'DF_INTS_IO'])
# sort out cast_up settings. no need to stash these since only read, never reset
cast = False
if PsiMod.has_option_changed('SCF', 'BASIS_GUESS'):
cast = PsiMod.get_option('SCF', 'BASIS_GUESS')
if yes.match(str(cast)):
cast = True
elif no.match(str(cast)):
cast = False
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
castdf = True
else:
castdf = False
if PsiMod.has_option_changed('SCF', 'DF_BASIS_GUESS'):
castdf = PsiMod.get_option('SCF', 'DF_BASIS_GUESS')
if yes.match(str(castdf)):
castdf = True
elif no.match(str(castdf)):
castdf = False
precallback = None
if 'precallback' in kwargs:
precallback = kwargs.pop('precallback')
postcallback = None
if 'postcallback' in kwargs:
postcallback = kwargs.pop('postcallback')
# Hack to ensure cartesian or pure are used throughout
# Note that can't query PUREAM option directly, as it only
# reflects user changes to value, so load basis and
# read effective PUREAM setting off of it
PsiMod.set_global_option('BASIS', PsiMod.get_global_option('BASIS'))
PsiMod.set_global_option('PUREAM', PsiMod.MintsHelper().basisset().has_puream())
if (cast):
if yes.match(str(cast)):
guessbasis = '3-21G'
else:
guessbasis = cast
if (castdf):
if yes.match(str(castdf)):
guessbasisdf = corresponding_jkfit(guessbasis)
else:
guessbasisdf = castdf
# Switch to the guess namespace
namespace = PsiMod.IO.get_default_namespace()
PsiMod.IO.set_default_namespace((namespace + '.guess'))
# Setup initial SCF
PsiMod.set_global_option('BASIS', guessbasis)
if (castdf):
PsiMod.set_local_option('SCF', 'SCF_TYPE', 'DF')
PsiMod.set_local_option('SCF', 'DF_INTS_IO', 'none')
PsiMod.set_global_option('DF_BASIS_SCF', guessbasisdf)
# Print some info about the guess
PsiMod.print_out('\n')
banner('Guess SCF, %s Basis' % (guessbasis))
PsiMod.print_out('\n')
# Perform the guess scf
PsiMod.scf()
# Move files to proper namespace
PsiMod.IO.change_file_namespace(180, (namespace + '.guess'), namespace)
PsiMod.IO.set_default_namespace(namespace)
# Set to read and project, and reset bases to final ones
optstash2.restore()
PsiMod.set_local_option('SCF', 'GUESS', 'READ')
# Print the banner for the standard operation
PsiMod.print_out('\n')
banner(name.upper())
PsiMod.print_out('\n')
# Do the full scf
e_scf = PsiMod.scf(precallback, postcallback)
else:
e_scf = PsiMod.scf(precallback, postcallback)
optstash.restore()
return e_scf
[docs]def run_mp2(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a MP2 calculation.
"""
optstash = OptionsState(
['TRANSQT2', 'WFN'],
['CCSORT', 'WFN'],
['MP2', 'WFN'])
# Bypass routine scf if user did something special to get it to converge
if not (('bypass_scf' in kwargs) and yes.match(str(kwargs['bypass_scf']))):
run_scf('scf', **kwargs)
# If the scf type is DF, then the AO integrals were never generated
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
mints = PsiMod.MintsHelper()
mints.integrals()
PsiMod.set_local_option('TRANSQT2', 'WFN', 'MP2')
PsiMod.set_local_option('CCSORT', 'WFN', 'MP2')
PsiMod.set_local_option('MP2', 'WFN', 'MP2')
PsiMod.transqt2()
PsiMod.ccsort()
returnvalue = PsiMod.mp2()
optstash.restore()
return returnvalue
[docs]def run_mp2_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a MP2 gradient calculation.
"""
optstash = OptionsState(
['TRANSQT2', 'WFN'],
['CCSORT', 'WFN'],
['MP2', 'WFN'],
['DERTYPE'])
PsiMod.set_global_option('DERTYPE', 'FIRST')
run_mp2(name, **kwargs)
PsiMod.set_local_option('MP2', 'WFN', 'MP2')
PsiMod.deriv()
optstash.restore()
[docs]def run_dfmp2_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a DFMP2 gradient calculation.
"""
optstash = OptionsState(
['DF_BASIS_SCF'],
['DF_BASIS_MP2'])
if 'restart_file' in kwargs:
restartfile = kwargs.pop('restart_file')
# Rename the checkpoint file to be consistent with psi4's file system
psioh = PsiMod.IOManager.shared_object()
psio = PsiMod.IO.shared_object()
filepath = psioh.get_file_path(32)
namespace = psio.get_default_namespace()
pid = str(os.getpid())
prefix = 'psi'
targetfile = filepath + prefix + '.' + pid + '.' + namespace + '.32'
if(PsiMod.me() == 0):
shutil.copy(restartfile, targetfile)
else:
# if the df_basis_scf basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_SCF') == '':
jkbasis = corresponding_jkfit(PsiMod.get_global_option('BASIS'))
if jkbasis:
PsiMod.set_global_option('DF_BASIS_SCF', jkbasis)
PsiMod.print_out('\nNo DF_BASIS_SCF auxiliary basis selected, defaulting to %s\n\n' % (jkbasis))
else:
raise ValidationError('Keyword DF_BASIS_SCF is required.')
run_scf('RHF', **kwargs)
PsiMod.print_out('\n')
banner('DFMP2')
PsiMod.print_out('\n')
# if the df_basis_mp2 basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_MP2') == '':
ribasis = corresponding_rifit(PsiMod.get_global_option('BASIS'))
if ribasis:
PsiMod.set_global_option('DF_BASIS_MP2', ribasis)
PsiMod.print_out('No DF_BASIS_MP2 auxiliary basis selected, defaulting to %s\n' % (ribasis))
else:
raise ValidationError('Keyword DF_BASIS_MP2 is required.')
PsiMod.dfmp2grad()
e_dfmp2 = PsiMod.get_variable('DF-MP2 ENERGY')
e_scs_dfmp2 = PsiMod.get_variable('SCS-DF-MP2 ENERGY')
optstash.restore()
if (name.upper() == 'SCS-DFMP2') or (name.upper() == 'SCS-DF-MP2'):
return e_scs_dfmp2
elif (name.upper() == 'DF-MP2') or (name.upper() == 'DFMP2'):
return e_dfmp2
[docs]def run_ccenergy(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a CCSD, CC2, and CC3 calculation.
"""
lowername = name.lower()
optstash = OptionsState(
['TRANSQT2', 'WFN'],
['CCSORT', 'WFN'],
['CCENERGY', 'WFN'])
if (lowername == 'ccsd'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'CCSD')
PsiMod.set_local_option('CCSORT', 'WFN', 'CCSD')
PsiMod.set_local_option('CCENERGY', 'WFN', 'CCSD')
elif (lowername == 'ccsd(t)'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'CCSD_T')
PsiMod.set_local_option('CCSORT', 'WFN', 'CCSD_T')
PsiMod.set_local_option('CCENERGY', 'WFN', 'CCSD_T')
elif (lowername == 'cc2'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'CC2')
PsiMod.set_local_option('CCSORT', 'WFN', 'CC2')
PsiMod.set_local_option('CCENERGY', 'WFN', 'CC2')
elif (lowername == 'cc3'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'CC3')
PsiMod.set_local_option('CCSORT', 'WFN', 'CC3')
PsiMod.set_local_option('CCENERGY', 'WFN', 'CC3')
elif (lowername == 'eom-cc2'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'EOM_CC2')
PsiMod.set_local_option('CCSORT', 'WFN', 'EOM_CC2')
PsiMod.set_local_option('CCENERGY', 'WFN', 'EOM_CC2')
elif (lowername == 'eom-ccsd'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'EOM_CCSD')
PsiMod.set_local_option('CCSORT', 'WFN', 'EOM_CCSD')
PsiMod.set_local_option('CCENERGY', 'WFN', 'EOM_CCSD')
# Call a plain energy('ccenergy') and have full control over options, incl. wfn
elif(lowername == 'ccenergy'):
pass
# Bypass routine scf if user did something special to get it to converge
if not (('bypass_scf' in kwargs) and yes.match(str(kwargs['bypass_scf']))):
run_scf('scf', **kwargs)
# If the scf type is DF, then the AO integrals were never generated
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
mints = PsiMod.MintsHelper()
mints.integrals()
PsiMod.transqt2()
PsiMod.ccsort()
returnvalue = PsiMod.ccenergy()
optstash.restore()
return returnvalue
[docs]def run_cc_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a CCSD and CCSD(T) gradient calculation.
"""
PsiMod.set_global_option('DERTYPE', 'FIRST')
run_ccenergy(name, **kwargs)
if (name.lower() == 'ccsd'):
PsiMod.set_global_option('WFN', 'CCSD')
elif (name.lower() == 'ccsd(t)'):
PsiMod.set_global_option('WFN', 'CCSD_T')
PsiMod.cchbar()
PsiMod.cclambda()
PsiMod.ccdensity()
PsiMod.deriv()
if (name.lower() != 'ccenergy'):
PsiMod.set_global_option('WFN', 'SCF')
PsiMod.revoke_global_option_changed('WFN')
PsiMod.set_global_option('DERTYPE', 'NONE')
PsiMod.revoke_global_option_changed('DERTYPE')
[docs]def run_bccd(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a Brueckner CCD calculation.
"""
if (name.lower() == 'bccd'):
PsiMod.set_global_option('WFN', 'BCCD')
# Bypass routine scf if user did something special to get it to
# converge
if not (('bypass_scf' in kwargs) and yes.match(str(kwargs['bypass_scf']))):
run_scf('scf', **kwargs)
# If the scf type is DF, then the AO integrals were never generated
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
mints = PsiMod.MintsHelper()
mints.integrals()
PsiMod.set_global_option('DELETE_TEI', 'false')
while True:
PsiMod.transqt2()
PsiMod.ccsort()
returnvalue = PsiMod.ccenergy()
PsiMod.print_out('Brueckner convergence check: %d\n' % PsiMod.get_variable('BRUECKNER CONVERGED'))
if (PsiMod.get_variable('BRUECKNER CONVERGED') == True):
break
return returnvalue
[docs]def run_bccd_t(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a Brueckner CCD(T) calculation.
"""
PsiMod.set_global_option('WFN', 'BCCD_T')
run_bccd(name, **kwargs)
return PsiMod.cctriples()
[docs]def run_scf_property(name, **kwargs):
"""Function encoding sequence of PSI module calls for
SCF calculations. This is a simple alias to :py:func:`~proc.run_scf`
since SCF properties all handled through oeprop.
"""
run_scf(name, **kwargs)
[docs]def run_cc_property(name, **kwargs):
"""Function encoding sequence of PSI module calls for
all CC property calculations.
"""
oneel_properties = ['dipole', 'quadrupole']
twoel_properties = []
response_properties = ['polarizability', 'rotation', 'roa']
excited_properties = ['oscillator_strength', 'rotational_strength']
one = []
two = []
response = []
excited = []
invalid = []
if 'properties' in kwargs:
properties = kwargs.pop('properties')
properties = drop_duplicates(properties)
for prop in properties:
if prop in oneel_properties:
one.append(prop)
elif prop in twoel_properties:
two.append(prop)
elif prop in response_properties:
response.append(prop)
elif prop in excited_properties:
excited.append(prop)
else:
invalid.append(prop)
else:
raise ValidationError("The \"properties\" keyword is required with the property() function.")
n_one = len(one)
n_two = len(two)
n_response = len(response)
n_excited = len(excited)
n_invalid = len(invalid)
if (n_invalid > 0):
print("The following properties are not currently supported: %s" % invalid)
if (n_excited > 0 and (name.lower() != 'eom-ccsd' and name.lower() != 'eom-cc2')):
raise ValidationError("Excited state CC properties require EOM-CC2 or EOM-CCSD.")
if ((name.lower() == 'eom-ccsd' or name.lower() == 'eom-cc2') and n_response > 0):
raise ValidationError("Cannot (yet) compute response properties for excited states.")
if (n_one > 0 or n_two > 0) and (n_response > 0):
print("Computing both density- and response-based properties.")
if (name.lower() == 'ccsd'):
PsiMod.set_global_option('WFN', 'CCSD')
run_ccenergy('ccsd', **kwargs)
PsiMod.set_global_option('WFN', 'CCSD')
elif (name.lower() == 'cc2'):
PsiMod.set_global_option('WFN', 'CC2')
run_ccenergy('cc2', **kwargs)
PsiMod.set_global_option('WFN', 'CC2')
elif (name.lower() == 'eom-ccsd'):
PsiMod.set_global_option('WFN', 'EOM_CCSD')
run_ccenergy('eom-ccsd', **kwargs)
PsiMod.set_global_option('WFN', 'EOM_CCSD')
elif (name.lower() == 'eom-cc2'):
PsiMod.set_global_option('WFN', 'EOM_CC2')
run_ccenergy('eom-cc2', **kwargs)
PsiMod.set_global_option('WFN', 'EOM_CC2')
# Need cchbar for everything
PsiMod.cchbar()
# Need ccdensity at this point only for density-based props
if (n_one > 0 or n_two > 0):
if (name.lower() == 'eom-ccsd'):
PsiMod.set_global_option('WFN', 'EOM_CCSD')
PsiMod.set_global_option('DERTYPE', 'NONE')
PsiMod.set_global_option('ONEPDM', 'TRUE')
PsiMod.cceom()
elif (name.lower() == 'eom-cc2'):
PsiMod.set_global_option('WFN', 'EOM_CC2')
PsiMod.set_global_option('DERTYPE', 'NONE')
PsiMod.set_global_option('ONEPDM', 'TRUE')
PsiMod.cceom()
PsiMod.set_global_option('DERTYPE', 'NONE')
PsiMod.set_global_option('ONEPDM', 'TRUE')
PsiMod.cclambda()
PsiMod.ccdensity()
# Need ccresponse only for response-type props
if (n_response > 0):
PsiMod.set_global_option('DERTYPE', 'RESPONSE')
PsiMod.cclambda()
for prop in response:
PsiMod.set_global_option('PROPERTY', prop)
PsiMod.ccresponse()
# Excited-state transition properties
if (n_excited > 0):
if (name.lower() == 'eom-ccsd'):
PsiMod.set_global_option('WFN', 'EOM_CCSD')
elif (name.lower() == 'eom-cc2'):
PsiMod.set_global_option('WFN', 'EOM_CC2')
else:
raise ValidationError("Unknown excited-state CC wave function.")
PsiMod.set_global_option('DERTYPE', 'NONE')
PsiMod.set_global_option('ONEPDM', 'TRUE')
PsiMod.cceom()
PsiMod.cclambda()
PsiMod.ccdensity()
PsiMod.set_global_option('WFN', 'SCF')
PsiMod.revoke_global_option_changed('WFN')
PsiMod.set_global_option('DERTYPE', 'NONE')
PsiMod.revoke_global_option_changed('DERTYPE')
[docs]def run_eom_cc(name, **kwargs):
"""Function encoding sequence of PSI module calls for
an EOM-CC calculation, namely EOM-CC2, EOM-CCSD, and EOM-CC3.
"""
if (name.lower() == 'eom-ccsd'):
PsiMod.set_global_option('WFN', 'EOM_CCSD')
run_ccenergy('ccsd', **kwargs)
PsiMod.set_global_option('WFN', 'EOM_CCSD')
elif (name.lower() == 'eom-cc2'):
PsiMod.set_global_option('WFN', 'EOM_CC2')
run_ccenergy('cc2', **kwargs)
PsiMod.set_global_option('WFN', 'EOM_CC2')
elif (name.lower() == 'eom-cc3'):
PsiMod.set_global_option('WFN', 'EOM_CC3')
run_ccenergy('cc3', **kwargs)
PsiMod.set_global_option('WFN', 'EOM_CC3')
PsiMod.cchbar()
returnvalue = PsiMod.cceom()
PsiMod.set_global_option('WFN', 'SCF')
PsiMod.revoke_global_option_changed('WFN')
return returnvalue
[docs]def run_eom_cc_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
an EOM-CCSD gradient calculation.
"""
optstash = OptionsState(
['CCDENSITY', 'XI'],
['CCDENSITY', 'ZETA'],
['CCLAMBDA', 'ZETA'],
['DERTYPE'],
['CCDENSITY', 'WFN'],
['CCLAMBDA', 'WFN'])
PsiMod.set_global_option('DERTYPE', 'FIRST')
if (name.lower() == 'eom-ccsd'):
PsiMod.set_global_option('WFN', 'EOM_CCSD')
energy = run_eom_cc(name, **kwargs)
PsiMod.set_global_option('WFN', 'EOM_CCSD')
PsiMod.set_local_option('CCLAMBDA', 'WFN', 'EOM_CCSD')
PsiMod.set_local_option('CCDENSITY', 'WFN', 'EOM_CCSD')
PsiMod.set_local_option('CCLAMBDA', 'ZETA', 'FALSE')
PsiMod.set_local_option('CCDENSITY', 'ZETA', 'FALSE')
PsiMod.set_local_option('CCDENSITY', 'XI', 'TRUE')
PsiMod.cclambda()
PsiMod.ccdensity()
PsiMod.set_local_option('CCLAMBDA', 'ZETA', 'TRUE')
PsiMod.set_local_option('CCDENSITY', 'ZETA', 'TRUE')
PsiMod.set_local_option('CCDENSITY', 'XI', 'FALSE')
PsiMod.cclambda()
PsiMod.ccdensity()
PsiMod.deriv()
optstash.restore()
[docs]def run_adc(name, **kwargs):
"""Function encoding sequence of PSI module calls for
an algebraic diagrammatic construction calculation.
.. caution:: Get rid of active molecule lines- should be handled in energy.
"""
molecule = PsiMod.get_active_molecule()
if 'molecule' in kwargs:
molecule = kwargs.pop('molecule')
if not molecule:
raise ValueNotSet('no molecule found')
PsiMod.scf()
return PsiMod.adc()
[docs]def run_dft(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a density-functional-theory calculation.
"""
optstash = OptionsState(
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'REFERENCE'],
['DF_BASIS_MP2'],
['DFMP2', 'MP2_OS_SCALE'],
['DFMP2', 'MP2_SS_SCALE'])
PsiMod.set_local_option('SCF', 'DFT_FUNCTIONAL', name)
user_ref = PsiMod.get_option('SCF', 'REFERENCE')
if (user_ref == 'RHF'):
PsiMod.set_local_option('SCF', 'REFERENCE', 'RKS')
elif (user_ref == 'UHF'):
PsiMod.set_local_option('SCF', 'REFERENCE', 'UKS')
elif (user_ref == 'ROHF'):
raise ValidationError('ROHF reference for DFT is not available.')
elif (user_ref == 'CUHF'):
raise ValidationError('CUHF reference for DFT is not available.')
returnvalue = run_scf(name, **kwargs)
for ssuper in superfunctional_list():
if ssuper.name().lower() == name.lower():
dfun = ssuper
if dfun.is_c_hybrid():
# if the df_basis_mp2 basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_MP2') == '':
ribasis = corresponding_rifit(PsiMod.get_global_option('BASIS'))
if ribasis:
PsiMod.set_global_option('DF_BASIS_MP2', ribasis)
PsiMod.print_out('No DF_BASIS_MP2 auxiliary basis selected, defaulting to %s\n' % (ribasis))
else:
raise ValidationError('Keyword DF_BASIS_MP2 is required.')
if dfun.is_c_scs_hybrid():
PsiMod.set_local_option('DFMP2', 'MP2_OS_SCALE', dfun.c_os_alpha())
PsiMod.set_local_option('DFMP2', 'MP2_SS_SCALE', dfun.c_ss_alpha())
PsiMod.dfmp2()
returnvalue += dfun.c_alpha() * PsiMod.get_variable('SCS-DF-MP2 CORRELATION ENERGY')
else:
PsiMod.dfmp2()
returnvalue += dfun.c_alpha() * PsiMod.get_variable('DF-MP2 CORRELATION ENERGY')
PsiMod.set_variable('DFT TOTAL ENERGY', returnvalue)
PsiMod.set_variable('CURRENT ENERGY', returnvalue)
optstash.restore()
return returnvalue
[docs]def run_dft_gradient(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a density-functional-theory gradient calculation.
"""
optstash = OptionsState(
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'REFERENCE'])
PsiMod.set_local_option('SCF', 'DFT_FUNCTIONAL', name)
user_ref = PsiMod.get_option('SCF', 'REFERENCE')
if (user_ref == 'RHF'):
PsiMod.set_local_option('SCF', 'REFERENCE', 'RKS')
elif (user_ref == 'UHF'):
PsiMod.set_local_option('SCF', 'REFERENCE', 'UKS')
elif (user_ref == 'ROHF'):
raise ValidationError('ROHF reference for DFT is not available.')
elif (user_ref == 'CUHF'):
raise ValidationError('CUHF reference for DFT is not available.')
if (PsiMod.get_option('SCF', 'SCF_TYPE') != 'DF'):
raise ValidationError('SCF_TYPE must be DF for DFT gradient (for now).')
returnvalue = run_scf_gradient(name, **kwargs)
optstash.restore()
return returnvalue
[docs]def run_detci(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a configuration interaction calculation, namely FCI,
CIn, MPn, and ZAPTn.
"""
optstash = OptionsState(
['TRANSQT2', 'WFN'],
['DETCI', 'WFN'],
['DETCI', 'MAX_NUM_VECS'],
['DETCI', 'MPN_ORDER_SAVE'],
['DETCI', 'MPN'],
['DETCI', 'FCI'],
['DETCI', 'EX_LEVEL'])
if (name.lower() == 'zapt'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'ZAPTN')
PsiMod.set_local_option('DETCI', 'WFN', 'ZAPTN')
level = kwargs['level']
maxnvect = (level + 1) / 2 + (level + 1) % 2
PsiMod.set_local_option('DETCI', 'MAX_NUM_VECS', maxnvect)
if ((level + 1) % 2):
PsiMod.set_local_option('DETCI', 'MPN_ORDER_SAVE', 2)
else:
PsiMod.set_local_option('DETCI', 'MPN_ORDER_SAVE', 1)
elif (name.lower() == 'mp'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'MPN', 'TRUE')
level = kwargs['level']
maxnvect = (level + 1) / 2 + (level + 1) % 2
PsiMod.set_local_option('DETCI', 'MAX_NUM_VECS', maxnvect)
if ((level + 1) % 2):
PsiMod.set_local_option('DETCI', 'MPN_ORDER_SAVE', 2)
else:
PsiMod.set_local_option('DETCI', 'MPN_ORDER_SAVE', 1)
elif (name.lower() == 'fci'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'FCI', 'TRUE')
elif (name.lower() == 'cisd'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'EX_LEVEL', 2)
elif (name.lower() == 'cisdt'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'EX_LEVEL', 3)
elif (name.lower() == 'cisdtq'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'EX_LEVEL', 4)
elif (name.lower() == 'ci'):
PsiMod.set_local_option('TRANSQT2', 'WFN', 'DETCI')
PsiMod.set_local_option('DETCI', 'WFN', 'DETCI')
level = kwargs['level']
PsiMod.set_local_option('DETCI', 'EX_LEVEL', level)
# Call a plain energy('detci') and have full control over options
elif(name.lower() == 'detci'):
pass
# Bypass routine scf if user did something special to get it to converge
if not (('bypass_scf' in kwargs) and yes.match(str(kwargs['bypass_scf']))):
run_scf('scf', **kwargs)
# If the scf type is DF, then the AO integrals were never generated
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
PsiMod.MintsHelper().integrals()
PsiMod.transqt2()
returnvalue = PsiMod.detci()
optstash.restore()
return returnvalue
[docs]def run_dfmp2(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a density-fitted MP2 calculation.
.. caution:: Get rid of madness-era restart file
"""
optstash = OptionsState(
['DF_BASIS_MP2'])
if 'restart_file' in kwargs:
restartfile = kwargs.pop('restart_file')
# Rename the checkpoint file to be consistent with psi4's file system
psioh = PsiMod.IOManager.shared_object()
psio = PsiMod.IO.shared_object()
filepath = psioh.get_file_path(32)
namespace = psio.get_default_namespace()
pid = str(os.getpid())
prefix = 'psi'
targetfile = filepath + prefix + '.' + pid + '.' + namespace + '.32'
if(PsiMod.me() == 0):
shutil.copy(restartfile, targetfile)
else:
run_scf('RHF', **kwargs)
PsiMod.print_out('\n')
banner('DFMP2')
PsiMod.print_out('\n')
# if the df_basis_mp2 basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_MP2') == '':
ribasis = corresponding_rifit(PsiMod.get_global_option('BASIS'))
if ribasis:
PsiMod.set_global_option('DF_BASIS_MP2', ribasis)
PsiMod.print_out('No DF_BASIS_MP2 auxiliary basis selected, defaulting to %s\n' % (ribasis))
else:
raise ValidationError('Keyword DF_BASIS_MP2 is required.')
e_dfmp2 = PsiMod.dfmp2()
e_scs_dfmp2 = PsiMod.get_variable('SCS-DF-MP2 ENERGY')
optstash.restore()
if (name.upper() == 'SCS-DFMP2') or (name.upper() == 'SCS-DF-MP2'):
return e_scs_dfmp2
elif (name.upper() == 'DF-MP2') or (name.upper() == 'DFMP2'):
return e_dfmp2
[docs]def run_psimrcc(name, **kwargs):
"""Function encoding sequence of PSI module calls for a PSIMRCC computation
using a reference from the MCSCF module
"""
run_mcscf(name, **kwargs)
PsiMod.psimrcc()
e_psimrcc = PsiMod.get_variable("Current Energy")
return e_psimrcc
[docs]def run_psimrcc_scf(name, **kwargs):
"""Function encoding sequence of PSI module calls for a PSIMRCC computation
using a reference from the SCF module
"""
run_scf(name, **kwargs)
PsiMod.psimrcc()
e_psimrcc = PsiMod.get_variable("Current Energy")
return e_psimrcc
[docs]def run_mp2c(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a coupled MP2 calculation.
"""
optstash = OptionsState(
['DF_BASIS_MP2'])
molecule = PsiMod.get_active_molecule()
molecule.update_geometry()
monomerA = molecule.extract_subsets(1, 2)
monomerA.set_name('monomerA')
monomerB = molecule.extract_subsets(2, 1)
monomerB.set_name('monomerB')
# if the df_basis_mp2 basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_MP2') == '':
ribasis = corresponding_rifit(PsiMod.get_global_option('BASIS'))
if ribasis:
PsiMod.set_global_option('DF_BASIS_MP2', ribasis)
PsiMod.print_out('No DF_BASIS_MP2 auxiliary basis selected, defaulting to %s\n' % (ribasis))
else:
raise ValidationError('Keyword DF_BASIS_MP2 is required.')
ri = PsiMod.get_option('SCF', 'SCF_TYPE')
df_ints_io = PsiMod.get_option('SCF', 'DF_INTS_IO')
# inquire if above at all applies to dfmp2
PsiMod.IO.set_default_namespace('dimer')
PsiMod.set_local_option('SCF', 'SAPT', '2-dimer')
PsiMod.print_out('\n')
banner('Dimer HF')
PsiMod.print_out('\n')
PsiMod.set_global_option('DF_INTS_IO', 'SAVE')
e_dimer = scf_helper('RHF', **kwargs)
PsiMod.print_out('\n')
banner('Dimer DFMP2')
PsiMod.print_out('\n')
e_dimer_mp2 = PsiMod.dfmp2()
PsiMod.set_global_option('DF_INTS_IO', 'LOAD')
activate(monomerA)
if (ri == 'DF'):
PsiMod.IO.change_file_namespace(97, 'dimer', 'monomerA')
PsiMod.IO.set_default_namespace('monomerA')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_A')
PsiMod.print_out('\n')
banner('Monomer A HF')
PsiMod.print_out('\n')
e_monomerA = scf_helper('RHF', **kwargs)
PsiMod.print_out('\n')
banner('Monomer A DFMP2')
PsiMod.print_out('\n')
e_monomerA_mp2 = PsiMod.dfmp2()
activate(monomerB)
if (ri == 'DF'):
PsiMod.IO.change_file_namespace(97, 'monomerA', 'monomerB')
PsiMod.IO.set_default_namespace('monomerB')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_B')
PsiMod.print_out('\n')
banner('Monomer B HF')
PsiMod.print_out('\n')
e_monomerB = scf_helper('RHF', **kwargs)
PsiMod.print_out('\n')
banner('Monomer B DFMP2')
PsiMod.print_out('\n')
e_monomerB_mp2 = PsiMod.dfmp2()
PsiMod.set_global_option('DF_INTS_IO', df_ints_io)
PsiMod.IO.change_file_namespace(121, 'monomerA', 'dimer')
PsiMod.IO.change_file_namespace(122, 'monomerB', 'dimer')
activate(molecule)
PsiMod.IO.set_default_namespace('dimer')
PsiMod.set_local_option('SAPT', 'E_CONVERGENCE', 10e-10)
PsiMod.set_local_option('SAPT', 'D_CONVERGENCE', 10e-10)
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'MP2C')
PsiMod.print_out('\n')
banner('MP2C')
PsiMod.print_out('\n')
PsiMod.set_variable('MP2C DIMER MP2 ENERGY', e_dimer_mp2)
PsiMod.set_variable('MP2C MONOMER A MP2 ENERGY', e_monomerA_mp2)
PsiMod.set_variable('MP2C MONOMER B MP2 ENERGY', e_monomerB_mp2)
e_sapt = PsiMod.sapt()
optstash.restore()
return e_sapt
[docs]def run_sapt(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a SAPT calculation of any level.
"""
molecule = PsiMod.get_active_molecule()
user_pg = molecule.schoenflies_symbol()
molecule.reset_point_group('c1')
molecule.fix_orientation(True)
molecule.update_geometry()
nfrag = molecule.nfragments()
if nfrag != 2:
raise ValidationError('SAPT requires active molecule to have 2 fragments, not %s.' % (nfrag))
sapt_basis = 'dimer'
if 'sapt_basis' in kwargs:
sapt_basis = kwargs.pop('sapt_basis')
sapt_basis = sapt_basis.lower()
if (sapt_basis == 'dimer'):
molecule.update_geometry()
monomerA = molecule.extract_subsets(1, 2)
monomerA.set_name('monomerA')
monomerB = molecule.extract_subsets(2, 1)
monomerB.set_name('monomerB')
elif (sapt_basis == 'monomer'):
molecule.update_geometry()
monomerA = molecule.extract_subsets(1)
monomerA.set_name('monomerA')
monomerB = molecule.extract_subsets(2)
monomerB.set_name('monomerB')
ri = PsiMod.get_option('SCF', 'SCF_TYPE')
df_ints_io = PsiMod.get_option('SCF', 'DF_INTS_IO')
# inquire if above at all applies to dfmp2
PsiMod.IO.set_default_namespace('dimer')
PsiMod.set_local_option('SCF', 'SAPT', '2-dimer')
PsiMod.print_out('\n')
banner('Dimer HF')
PsiMod.print_out('\n')
if (sapt_basis == 'dimer'):
PsiMod.set_global_option('DF_INTS_IO', 'SAVE')
e_dimer = scf_helper('RHF', **kwargs)
if (sapt_basis == 'dimer'):
PsiMod.set_global_option('DF_INTS_IO', 'LOAD')
activate(monomerA)
if (ri == 'DF' and sapt_basis == 'dimer'):
PsiMod.IO.change_file_namespace(97, 'dimer', 'monomerA')
PsiMod.IO.set_default_namespace('monomerA')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_A')
PsiMod.print_out('\n')
banner('Monomer A HF')
PsiMod.print_out('\n')
e_monomerA = scf_helper('RHF', **kwargs)
activate(monomerB)
if (ri == 'DF' and sapt_basis == 'dimer'):
PsiMod.IO.change_file_namespace(97, 'monomerA', 'monomerB')
PsiMod.IO.set_default_namespace('monomerB')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_B')
PsiMod.print_out('\n')
banner('Monomer B HF')
PsiMod.print_out('\n')
e_monomerB = scf_helper('RHF', **kwargs)
PsiMod.set_global_option('DF_INTS_IO', df_ints_io)
PsiMod.IO.change_file_namespace(121, 'monomerA', 'dimer')
PsiMod.IO.change_file_namespace(122, 'monomerB', 'dimer')
activate(molecule)
PsiMod.IO.set_default_namespace('dimer')
PsiMod.set_local_option('SAPT', 'E_CONVERGENCE', 10e-10)
PsiMod.set_local_option('SAPT', 'D_CONVERGENCE', 10e-10)
if (name.lower() == 'sapt0'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT0')
elif (name.lower() == 'sapt2'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2')
elif (name.lower() == 'sapt2+'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2+')
elif (name.lower() == 'sapt2+(3)'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2+3')
PsiMod.set_local_option('SAPT', 'DO_THIRD_ORDER', False)
elif (name.lower() == 'sapt2+3'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2+3')
PsiMod.set_local_option('SAPT', 'DO_THIRD_ORDER', True)
# if the df_basis_sapt basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_SAPT') == '':
ribasis = corresponding_rifit(PsiMod.get_global_option('BASIS'))
if ribasis:
PsiMod.set_global_option('DF_BASIS_SAPT', ribasis)
PsiMod.print_out('No DF_BASIS_SAPT auxiliary basis selected, defaulting to %s\n' % (ribasis))
else:
raise ValidationError('Keyword DF_BASIS_SAPT is required.')
PsiMod.print_out('\n')
banner(name.upper())
PsiMod.print_out('\n')
e_sapt = PsiMod.sapt()
molecule.reset_point_group(user_pg)
molecule.update_geometry()
return e_sapt
[docs]def run_sapt_ct(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a charge-transfer SAPT calcuation of any level.
"""
molecule = PsiMod.get_active_molecule()
user_pg = molecule.schoenflies_symbol()
molecule.reset_point_group('c1')
molecule.fix_orientation(True)
molecule.update_geometry()
nfrag = molecule.nfragments()
if nfrag != 2:
raise ValidationError('SAPT requires active molecule to have 2 fragments, not %s.' % (nfrag))
monomerA = molecule.extract_subsets(1, 2)
monomerA.set_name('monomerA')
monomerB = molecule.extract_subsets(2, 1)
monomerB.set_name('monomerB')
molecule.update_geometry()
monomerAm = molecule.extract_subsets(1)
monomerAm.set_name('monomerAm')
monomerBm = molecule.extract_subsets(2)
monomerBm.set_name('monomerBm')
ri = PsiMod.get_option('SCF', 'SCF_TYPE')
df_ints_io = PsiMod.get_option('SCF', 'DF_INTS_IO')
# inquire if above at all applies to dfmp2
PsiMod.IO.set_default_namespace('dimer')
PsiMod.set_local_option('SCF', 'SAPT', '2-dimer')
PsiMod.print_out('\n')
banner('Dimer HF')
PsiMod.print_out('\n')
PsiMod.set_global_option('DF_INTS_IO', 'SAVE')
e_dimer = scf_helper('RHF', **kwargs)
PsiMod.set_global_option('DF_INTS_IO', 'LOAD')
activate(monomerA)
if (ri == 'DF'):
PsiMod.IO.change_file_namespace(97, 'dimer', 'monomerA')
PsiMod.IO.set_default_namespace('monomerA')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_A')
PsiMod.print_out('\n')
banner('Monomer A HF (Dimer Basis)')
PsiMod.print_out('\n')
e_monomerA = scf_helper('RHF', **kwargs)
activate(monomerB)
if (ri == 'DF'):
PsiMod.IO.change_file_namespace(97, 'monomerA', 'monomerB')
PsiMod.IO.set_default_namespace('monomerB')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_B')
PsiMod.print_out('\n')
banner('Monomer B HF (Dimer Basis)')
PsiMod.print_out('\n')
e_monomerB = scf_helper('RHF', **kwargs)
PsiMod.set_global_option('DF_INTS_IO', df_ints_io)
activate(monomerAm)
PsiMod.IO.set_default_namespace('monomerAm')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_A')
PsiMod.print_out('\n')
banner('Monomer A HF (Monomer Basis)')
PsiMod.print_out('\n')
e_monomerA = scf_helper('RHF', **kwargs)
activate(monomerBm)
PsiMod.IO.set_default_namespace('monomerBm')
PsiMod.set_local_option('SCF', 'SAPT', '2-monomer_B')
PsiMod.print_out('\n')
banner('Monomer B HF (Monomer Basis)')
PsiMod.print_out('\n')
e_monomerB = scf_helper('RHF', **kwargs)
activate(molecule)
PsiMod.IO.set_default_namespace('dimer')
PsiMod.set_local_option('SAPT', 'E_CONVERGENCE', 10e-10)
PsiMod.set_local_option('SAPT', 'D_CONVERGENCE', 10e-10)
if (name.lower() == 'sapt0-ct'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT0')
elif (name.lower() == 'sapt2-ct'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2')
elif (name.lower() == 'sapt2+-ct'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2+')
elif (name.lower() == 'sapt2+(3)-ct'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2+3')
PsiMod.set_local_option('SAPT', 'DO_THIRD_ORDER', False)
elif (name.lower() == 'sapt2+3-ct'):
PsiMod.set_local_option('SAPT', 'SAPT_LEVEL', 'SAPT2+3')
PsiMod.set_local_option('SAPT', 'DO_THIRD_ORDER', True)
PsiMod.print_out('\n')
banner('SAPT Charge Transfer')
PsiMod.print_out('\n')
# if the df_basis_sapt basis is not set, pick a sensible one.
if PsiMod.get_global_option('DF_BASIS_SAPT') == '':
ribasis = corresponding_rifit(PsiMod.get_global_option('BASIS'))
if ribasis:
PsiMod.set_global_option('DF_BASIS_SAPT', ribasis)
PsiMod.print_out('No DF_BASIS_SAPT auxiliary basis selected, defaulting to %s\n' % (ribasis))
else:
raise ValidationError('Keyword DF_BASIS_SAPT is required.')
PsiMod.print_out('\n')
banner('Dimer Basis SAPT')
PsiMod.print_out('\n')
PsiMod.IO.change_file_namespace(121, 'monomerA', 'dimer')
PsiMod.IO.change_file_namespace(122, 'monomerB', 'dimer')
e_sapt = PsiMod.sapt()
CTd = PsiMod.get_variable('SAPT CT ENERGY')
PsiMod.print_out('\n')
banner('Monomer Basis SAPT')
PsiMod.print_out('\n')
PsiMod.IO.change_file_namespace(121, 'monomerAm', 'dimer')
PsiMod.IO.change_file_namespace(122, 'monomerBm', 'dimer')
e_sapt = PsiMod.sapt()
CTm = PsiMod.get_variable('SAPT CT ENERGY')
CT = CTd - CTm
PsiMod.print_out('\n\n')
PsiMod.print_out(' SAPT Charge Transfer Analysis\n')
PsiMod.print_out(' -----------------------------------------------------------------------------\n')
line1 = ' SAPT Induction (Dimer Basis) %10.4lf mH %10.4lf kcal mol^-1\n' % (CTd * 1000.0, CTd * physconst.psi_hartree2kcalmol)
line2 = ' SAPT Induction (Monomer Basis) %10.4lf mH %10.4lf kcal mol^-1\n' % (CTm * 1000.0, CTm * physconst.psi_hartree2kcalmol)
line3 = ' SAPT Charge Transfer %10.4lf mH %10.4lf kcal mol^-1\n\n' % (CT * 1000.0, CT * physconst.psi_hartree2kcalmol)
PsiMod.print_out(line1)
PsiMod.print_out(line2)
PsiMod.print_out(line3)
PsiMod.set_variable('SAPT CT ENERGY', CT)
molecule.reset_point_group(user_pg)
molecule.update_geometry()
return e_sapt
[docs]def run_mrcc(name, **kwargs):
"""Function that prepares environment and input files
for a calculation calling Kallay's MRCC code.
"""
# TODO: Check to see if we really need to run the SCF code.
run_scf(name, **kwargs)
# The parse_arbitrary_order method provides us the following information
# We require that level be provided. level is a dictionary
# of settings to be passed to PsiMod.mrcc
if not('level' in kwargs):
raise ValidationError('level parameter was not provided.')
level = kwargs['level']
# Fullname is the string we need to search for in iface
fullname = level['fullname']
# User can provide 'keep' to the method.
# When provided, do not delete the MRCC scratch directory.
keep = False
if 'keep' in kwargs:
keep = kwargs['keep']
# Save current directory location
current_directory = os.getcwd()
# Need to move to the scratch directory, perferrably into a separate directory in that location
psi_io = PsiMod.IOManager.shared_object()
os.chdir(psi_io.get_default_path())
# Make new directory specifically for mrcc
mrcc_tmpdir = 'mrcc_' + str(os.getpid())
if 'path' in kwargs:
mrcc_tmpdir = kwargs['path']
# Check to see if directory already exists, if not, create.
if os.path.exists(mrcc_tmpdir) == False:
os.mkdir(mrcc_tmpdir)
# Move into the new directory
os.chdir(mrcc_tmpdir)
# Generate integrals and input file (dumps files to the current directory)
PsiMod.mrcc_generate_input(level)
# Load the fort.56 file
# and dump a copy into the outfile
PsiMod.print_out('\n===== Begin fort.56 input for MRCC ======\n')
PsiMod.print_out(open('fort.56', 'r').read())
PsiMod.print_out('===== End fort.56 input for MRCC ======\n')
# Close output file
PsiMod.close_outfile()
# Modify the environment:
# PGI Fortan prints warning to screen if STOP is used
os.environ['NO_STOP_MESSAGE'] = '1'
# Obtain user's OMP_NUM_THREADS so that we don't blow it away.
omp_num_threads_found = 'OMP_NUM_THREADS' in os.environ
if omp_num_threads_found == True:
omp_num_threads_user = os.environ['OMP_NUM_THREADS']
# If the user provided MRCC_OMP_NUM_THREADS set the environ to it
if PsiMod.has_option_changed('MRCC', 'MRCC_OMP_NUM_THREADS') == True:
os.environ['OMP_NUM_THREADS'] = str(PsiMod.get_option('MRCC', 'MRCC_OMP_NUM_THREADS'))
# Call dmrcc, directing all screen output to the output file
try:
if PsiMod.outfile_name() == 'stdout':
retcode = subprocess.call('dmrcc', shell=True)
else:
retcode = subprocess.call('dmrcc >> ' + current_directory + '/' + PsiMod.outfile_name(), shell=True)
if retcode < 0:
print('MRCC was terminated by signal %d' % -retcode, file=sys.stderr)
exit(1)
elif retcode > 0:
print('MRCC errored %d' % retcode, file=sys.stderr)
exit(1)
except OSError as e:
print('Execution failed: %s' % e, file=sys.stderr)
exit(1)
# Restore the OMP_NUM_THREADS that the user set.
if omp_num_threads_found == True:
if PsiMod.has_option_changed('MRCC', 'MRCC_OMP_NUM_THREADS') == True:
os.environ['OMP_NUM_THREADS'] = omp_num_threads_user
# Scan iface file and grab the file energy.
e = 0.0
for line in file('iface'):
fields = line.split()
m = fields[1]
try:
e = float(fields[5])
PsiMod.set_variable(m + ' ENERGY', e)
except ValueError:
continue
# The last 'e' in iface is the one the user requested.
PsiMod.set_variable('CURRENT ENERGY', e)
# Load the iface file
iface = open('iface', 'r')
iface_contents = iface.read()
# Delete mrcc tempdir
os.chdir('..')
try:
# Delete unless we're told not to
if (keep == False and not('path' in kwargs)):
shutil.rmtree(mrcc_tmpdir)
except OSerror as e:
print('Unable to remove MRCC temporary directory %s' % e, file=sys.stderr)
exit(1)
# Revert to previous current directory location
os.chdir(current_directory)
# Reopen output file
PsiMod.reopen_outfile()
# If we're told to keep the files or the user provided a path, do nothing.
if (keep != False or ('path' in kwargs)):
PsiMod.print_out('\nMRCC scratch files have been kept.\n')
PsiMod.print_out('They can be found in ' + mrcc_tmpdir)
# Dump iface contents to output
PsiMod.print_out('\n')
banner('Full results from MRCC')
PsiMod.print_out('\n')
PsiMod.print_out(iface_contents)
return e
[docs]def run_cepa(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a cepa-like calculation.
>>> energy('cepa(1)')
"""
lowername = name.lower()
kwargs = kwargs_lower(kwargs)
# save user options
optstash = OptionsState(
['TRANSQT2', 'WFN'],
['CEPA', 'CEPA_NO_SINGLES'])
# override symmetry if integral direct
if PsiMod.get_option('CEPA', 'CEPA_VABCD_DIRECT'):
molecule = PsiMod.get_active_molecule()
molecule.update_geometry()
molecule.reset_point_group('c1')
#molecule.fix_orientation(1)
#molecule.update_geometry()
# throw an exception for open-shells
if (PsiMod.get_option('SCF', 'REFERENCE') != 'RHF'):
raise ValidationError("Error: %s requires \"reference rhf\"." % lowername)
# what type of cepa?
if (lowername == 'cepa(0)'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'CEPA0')
if (lowername == 'cepa(1)'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'CEPA1')
if (lowername == 'cepa(2)'):
#PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'CEPA2')
# throw an exception for cepa(2)
PsiMod.print_out("\n")
PsiMod.print_out("Error: %s not implemented\n" % lowername)
PsiMod.print_out("\n")
if (lowername == 'cepa(3)'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'CEPA3')
if (lowername == 'sdci'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'CISD')
if (lowername == 'dci'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'CISD')
PsiMod.set_local_option('CEPA', 'CEPA_NO_SINGLES', True)
if (lowername == 'acpf'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'ACPF')
if (lowername == 'aqcc'):
PsiMod.set_local_option('CEPA', 'CEPA_LEVEL', 'AQCC')
PsiMod.set_local_option('TRANSQT2', 'WFN', 'CCSD')
run_scf('scf', **kwargs)
# If the scf type is DF, then the AO integrals were never generated
if PsiMod.get_option('SCF', 'SCF_TYPE') == 'DF':
mints = PsiMod.MintsHelper()
mints.integrals()
# only call transqt2() if (ac|bd) is not integral direct
if PsiMod.get_option('CEPA', 'CEPA_VABCD_DIRECT') == False:
PsiMod.transqt2()
PsiMod.cepa()
# restore options ( transqt2/wfn, cepa/cepa_no_singles )
optstash.restore()
return PsiMod.get_variable("CURRENT ENERGY")
[docs]def run_property(name, **kwargs):
"""General wrapper for property computations
"""
junk = 1
return junk