def dft_set_reference_local(name):
"""
Figures out the correct DFT reference to set locally
"""
optstash = p4util.OptionsState(['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'REFERENCE'], ['SCF', 'SCF_TYPE'],
['DF_BASIS_MP2'], ['DFMP2', 'MP2_OS_SCALE'],
['DFMP2', 'MP2_SS_SCALE'])
# Alter default algorithm
if not psi4.has_option_changed('SCF', 'SCF_TYPE'):
psi4.set_local_option('SCF', 'SCF_TYPE', 'DF')
psi4.set_local_option('SCF', 'DFT_FUNCTIONAL', name)
user_ref = psi4.get_option('SCF', 'REFERENCE')
if (user_ref == 'RHF'):
psi4.set_local_option('SCF', 'REFERENCE', 'RKS')
elif (user_ref == 'UHF'):
psi4.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.')
return optstash
def dft_set_reference_local(name):
"""
Figures out the correct DFT reference to set locally
"""
optstash = p4util.OptionsState(
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'REFERENCE'],
['SCF', 'SCF_TYPE'],
['DF_BASIS_MP2'],
['DFMP2', 'MP2_OS_SCALE'],
['DFMP2', 'MP2_SS_SCALE'])
# Alter default algorithm
if not psi4.has_option_changed('SCF', 'SCF_TYPE'):
psi4.set_local_option('SCF', 'SCF_TYPE', 'DF')
psi4.set_local_option('SCF', 'DFT_FUNCTIONAL', name)
user_ref = psi4.get_option('SCF', 'REFERENCE')
if (user_ref == 'RHF'):
psi4.set_local_option('SCF', 'REFERENCE', 'RKS')
elif (user_ref == 'UHF'):
psi4.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.')
return optstash
def scf_set_reference_local(name):
"""
Figures out the correct SCF reference to set locally
"""
optstash = p4util.OptionsState(['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'SCF_TYPE'], ['SCF', 'REFERENCE'])
# Alter default algorithm
if not psi4.has_option_changed('SCF', 'SCF_TYPE'):
psi4.set_local_option('SCF', 'SCF_TYPE', 'DF')
if name == 'hf':
if psi4.get_option('SCF', 'REFERENCE') == 'RKS':
psi4.set_local_option('SCF', 'REFERENCE', 'RHF')
elif psi4.get_option('SCF', 'REFERENCE') == 'UKS':
psi4.set_local_option('SCF', 'REFERENCE', 'UHF')
elif name == 'scf':
if psi4.get_option('SCF', 'REFERENCE') == 'RKS':
if (len(psi4.get_option(
'SCF', 'DFT_FUNCTIONAL')) > 0) or psi4.get_option(
'SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
pass
else:
psi4.set_local_option('SCF', 'REFERENCE', 'RHF')
elif psi4.get_option('SCF', 'REFERENCE') == 'UKS':
if (len(psi4.get_option(
'SCF', 'DFT_FUNCTIONAL')) > 0) or psi4.get_option(
'SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
pass
else:
psi4.set_local_option('SCF', 'REFERENCE', 'UHF')
return optstash
def scf_set_reference_local(name):
"""
Figures out the correct SCF reference to set locally
"""
optstash = p4util.OptionsState(
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'SCF_TYPE'],
['SCF', 'REFERENCE'])
# Alter default algorithm
if not psi4.has_option_changed('SCF', 'SCF_TYPE'):
psi4.set_local_option('SCF', 'SCF_TYPE', 'DF')
if name == 'hf':
if psi4.get_option('SCF','REFERENCE') == 'RKS':
psi4.set_local_option('SCF','REFERENCE','RHF')
elif psi4.get_option('SCF','REFERENCE') == 'UKS':
psi4.set_local_option('SCF','REFERENCE','UHF')
elif name == 'scf':
if psi4.get_option('SCF','REFERENCE') == 'RKS':
if (len(psi4.get_option('SCF', 'DFT_FUNCTIONAL')) > 0) or psi4.get_option('SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
pass
else:
psi4.set_local_option('SCF','REFERENCE','RHF')
elif psi4.get_option('SCF','REFERENCE') == 'UKS':
if (len(psi4.get_option('SCF', 'DFT_FUNCTIONAL')) > 0) or psi4.get_option('SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
pass
else:
psi4.set_local_option('SCF','REFERENCE','UHF')
return optstash
def run_gpu_dfcc(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a GPU-accelerated DF-CCSD(T) computation.
>>> energy('df-ccsd(t)')
"""
lowername = name.lower()
kwargs = kwargs_lower(kwargs)
# stash user options
optstash = OptionsState(
['GPU_DFCC','COMPUTE_TRIPLES'],
['GPU_DFCC','DFCC'],
['GPU_DFCC','NAT_ORBS'],
['SCF','DF_INTS_IO'],
['SCF','SCF_TYPE'])
psi4.set_local_option('SCF','DF_INTS_IO', 'SAVE')
psi4.set_local_option('GPU_DFCC','DFCC', True)
# throw an exception for open-shells
if (psi4.get_option('SCF','REFERENCE') != 'RHF' ):
raise ValidationError("Error: %s requires \"reference rhf\"." % lowername)
# override symmetry:
molecule = psi4.get_active_molecule()
molecule.update_geometry()
molecule.reset_point_group('c1')
molecule.fix_orientation(1)
molecule.update_geometry()
# triples?
if (lowername == 'gpu-df-ccsd'):
psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', False)
if (lowername == 'gpu-df-ccsd(t)'):
psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', True)
#if (lowername == 'fno-df-ccsd'):
# psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', False)
# psi4.set_local_option('GPU_DFCC','NAT_ORBS', True)
#if (lowername == 'fno-df-ccsd(t)'):
# psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', True)
# psi4.set_local_option('GPU_DFCC','NAT_ORBS', True)
# set scf-type to df unless the user wants something else
if psi4.has_option_changed('SCF','SCF_TYPE') == False:
psi4.set_local_option('SCF','SCF_TYPE', 'DF')
if psi4.get_option('GPU_DFCC','DF_BASIS_CC') == '':
basis = psi4.get_global_option('BASIS')
dfbasis = corresponding_rifit(basis)
psi4.set_local_option('GPU_DFCC','DF_BASIS_CC',dfbasis)
scf_helper(name,**kwargs)
psi4.plugin('gpu_dfcc.so')
# restore options
optstash.restore()
return psi4.get_variable("CURRENT ENERGY")
def dft_set_reference_local(name):
"""
Figures out the correct DFT reference to set locally
"""
optstash = p4util.OptionsState(
["SCF", "DFT_FUNCTIONAL"],
["SCF", "REFERENCE"],
["SCF", "SCF_TYPE"],
["DF_BASIS_MP2"],
["DFMP2", "MP2_OS_SCALE"],
["DFMP2", "MP2_SS_SCALE"],
)
# Alter default algorithm
if not psi4.has_option_changed("SCF", "SCF_TYPE"):
psi4.set_local_option("SCF", "SCF_TYPE", "DF")
psi4.set_local_option("SCF", "DFT_FUNCTIONAL", name)
user_ref = psi4.get_option("SCF", "REFERENCE")
if user_ref == "RHF":
psi4.set_local_option("SCF", "REFERENCE", "RKS")
elif user_ref == "UHF":
psi4.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.")
return optstash
def scf_set_reference_local(name):
"""
Figures out the correct SCF reference to set locally
"""
optstash = p4util.OptionsState(["SCF", "DFT_FUNCTIONAL"], ["SCF", "SCF_TYPE"], ["SCF", "REFERENCE"])
# Alter default algorithm
if not psi4.has_option_changed("SCF", "SCF_TYPE"):
psi4.set_local_option("SCF", "SCF_TYPE", "DF")
if name == "hf":
if psi4.get_option("SCF", "REFERENCE") == "RKS":
psi4.set_local_option("SCF", "REFERENCE", "RHF")
elif psi4.get_option("SCF", "REFERENCE") == "UKS":
psi4.set_local_option("SCF", "REFERENCE", "UHF")
elif name == "scf":
if psi4.get_option("SCF", "REFERENCE") == "RKS":
if (len(psi4.get_option("SCF", "DFT_FUNCTIONAL")) > 0) or psi4.get_option(
"SCF", "DFT_CUSTOM_FUNCTIONAL"
) is not None:
pass
else:
psi4.set_local_option("SCF", "REFERENCE", "RHF")
elif psi4.get_option("SCF", "REFERENCE") == "UKS":
if (len(psi4.get_option("SCF", "DFT_FUNCTIONAL")) > 0) or psi4.get_option(
"SCF", "DFT_CUSTOM_FUNCTIONAL"
) is not None:
pass
else:
psi4.set_local_option("SCF", "REFERENCE", "UHF")
return optstash
def fitScf(self):
"""Function to run scf and fit a system of diffuse charges to
resulting density.
"""
basisChanged = psi4.has_option_changed("BASIS")
ribasisChanged = psi4.has_option_changed("DF_BASIS_SCF")
scftypeChanged = psi4.has_option_changed("SCF_TYPE")
basis = psi4.get_option("BASIS")
ribasis = psi4.get_option("DF_BASIS_SCF")
scftype = psi4.get_option("SCF_TYPE")
psi4.print_out(" => Diffuse SCF (Determines Da) <=\n\n")
activate(self.molecule)
psi4.set_global_option("BASIS", self.basisname)
psi4.set_global_option("DF_BASIS_SCF", self.ribasisname)
psi4.set_global_option("SCF_TYPE", "DF")
energy('scf')
psi4.print_out("\n")
self.fitGeneral()
psi4.clean()
psi4.set_global_option("BASIS", basis)
psi4.set_global_option("DF_BASIS_SCF", ribasis)
psi4.set_global_option("SCF_TYPE", scftype)
if not basisChanged:
psi4.revoke_option_changed("BASIS")
if not ribasisChanged:
psi4.revoke_option_changed("DF_BASIS_SCF")
if not scftypeChanged:
psi4.revoke_option_changed("SCF_TYPE")
def fitScf(self):
"""Function to run scf and fit a system of diffuse charges to
resulting density.
"""
basisChanged = psi4.has_option_changed("BASIS")
ribasisChanged = psi4.has_option_changed("DF_BASIS_SCF")
scftypeChanged = psi4.has_option_changed("SCF_TYPE")
basis = psi4.get_option("BASIS")
ribasis = psi4.get_option("DF_BASIS_SCF")
scftype = psi4.get_option("SCF_TYPE")
psi4.print_out(" => Diffuse SCF (Determines Da) <=\n\n")
activate(self.molecule)
psi4.set_global_option("BASIS", self.basisname)
psi4.set_global_option("DF_BASIS_SCF", self.ribasisname)
psi4.set_global_option("SCF_TYPE", "DF")
energy('scf')
psi4.print_out("\n")
self.fitGeneral()
psi4.clean()
psi4.set_global_option("BASIS", basis)
psi4.set_global_option("DF_BASIS_SCF", ribasis)
psi4.set_global_option("SCF_TYPE", scftype)
if not basisChanged:
psi4.revoke_option_changed("BASIS")
if not ribasisChanged:
psi4.revoke_option_changed("DF_BASIS_SCF")
if not scftypeChanged:
psi4.revoke_option_changed("SCF_TYPE")
def __init__(self, option, module=None):
self.option = option.upper()
if module:
self.module = module.upper()
else:
self.module = None
self.value_global = psi4.get_global_option(option)
self.haschanged_global = psi4.has_global_option_changed(option)
if self.module:
self.value_local = psi4.get_local_option(self.module, option)
self.haschanged_local = psi4.has_local_option_changed(self.module, option)
self.value_used = psi4.get_option(self.module, option)
self.haschanged_used = psi4.has_option_changed(self.module, option)
else:
self.value_local = None
self.haschanged_local = None
self.value_used = None
self.haschanged_used = None
def _set_convergence_criterion(ptype, method_name, scf_Ec, pscf_Ec, scf_Dc, pscf_Dc, gen_Ec, verbose=1):
r"""
This function will set local SCF and global energy convergence criterion
to the defaults listed at:
http://www.psicode.org/psi4manual/master/scf.html#convergence-and-
algorithm-defaults. SCF will be converged more tightly if a post-SCF
method is select (pscf_Ec, and pscf_Dc) else the looser (scf_Ec, and
scf_Dc convergence criterion will be used).
ptype - Procedure type (energy, gradient, etc). Nearly always test on
procedures['energy'] since that's guaranteed to exist for a method.
method_name - Name of the method
scf_Ec - E convergence criterion for scf target method
pscf_Ec - E convergence criterion for scf of post-scf target method
scf_Dc - D convergence criterion for scf target method
pscf_Dc - D convergence criterion for scf of post-scf target method
gen_Ec - E convergence criterion for post-scf target method
"""
optstash = p4util.OptionsState(
['SCF', 'E_CONVERGENCE'],
['SCF', 'D_CONVERGENCE'],
['E_CONVERGENCE'])
# Kind of want to move this out of here
_method_exists(ptype, method_name)
if verbose >= 2:
print(' Setting convergence', end=' ')
# Set method-dependent scf convergence criteria, check against energy routines
if not psi4.has_option_changed('SCF', 'E_CONVERGENCE'):
if procedures['energy'][method_name] in [proc.run_scf, proc.run_dft]:
psi4.set_local_option('SCF', 'E_CONVERGENCE', scf_Ec)
if verbose >= 2:
print(scf_Ec, end=' ')
else:
psi4.set_local_option('SCF', 'E_CONVERGENCE', pscf_Ec)
if verbose >= 2:
print(pscf_Ec, end=' ')
else:
if verbose >= 2:
print('CUSTOM', psi4.get_option('SCF', 'E_CONVERGENCE'), end=' ')
if not psi4.has_option_changed('SCF', 'D_CONVERGENCE'):
if procedures['energy'][method_name] in [proc.run_scf, proc.run_dft]:
psi4.set_local_option('SCF', 'D_CONVERGENCE', scf_Dc)
if verbose >= 2:
print(scf_Dc, end=' ')
else:
psi4.set_local_option('SCF', 'D_CONVERGENCE', pscf_Dc)
if verbose >= 2:
print(pscf_Dc, end=' ')
else:
if verbose >= 2:
print('CUSTOM', psi4.get_option('SCF', 'D_CONVERGENCE'), end=' ')
# Set post-scf convergence criteria (global will cover all correlated modules)
if not psi4.has_global_option_changed('E_CONVERGENCE'):
if procedures['energy'][method_name] not in [proc.run_scf, proc.run_dft]:
psi4.set_global_option('E_CONVERGENCE', gen_Ec)
if verbose >= 2:
print(gen_Ec, end=' ')
else:
if procedures['energy'][method_name] not in [proc.run_scf, proc.run_dft]:
if verbose >= 2:
print('CUSTOM', psi4.get_global_option('E_CONVERGENCE'), end=' ')
if verbose >= 2:
print('')
return optstash