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 run_vibronic(state1,state2,method1='ccsd',method2='eom-ccsd'):
"""
Performs the different steps needed to compute the spectrum
"""
lowermethod1 = method1.lower()
lowermethod2 = method2.lower()
# Perform optimizations and save states
psi4.set_active_molecule(state1)
print "Optimizing Ground State..."
optimize(lowermethod1)
E1=psi4.get_variable("CURRENT ENERGY")
psi4.set_active_molecule(state2)
print "Optimizing Excited State..."
optimize(lowermethod2)
E2=psi4.get_variable("CURRENT ENERGY")
# Compute Hessian on first state (for AS model)
psi4.set_active_molecule(state1)
frequencies(lowermethod1)
# Select states for vibronic:
# active molecule is initial state
# secondary molecule is final state
psi4.set_active_molecule(state1)
psi4.set_secondary_molecule(state2)
# Compute adiavatic energy
DE = (E2-E1)
psi4.set_variable("CURRENT ENERGY",DE)
# Call the plugin
psi4.plugin('vibronic.so')
def run_plugin_fragment(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
plugin_fragment can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('plugin_fragment')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.plugin('plugin_fragment.so')
def run_plugin_fragment(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
plugin_fragment can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('plugin_fragment')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.plugin('plugin_fragment.so')
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(
['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
scf_wfn = scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF","RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if ( filename != "" ):
molname = psi4.wavefunction().molecule().name()
p4util.copy_file_to_scratch(filename,'psi',molname,269,False)
returnvalue = psi4.plugin('v2rdm_casscf.so',scf_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return psi4.get_variable('CURRENT ENERGY')
def run_plugin_mp2(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
mollerplesset2 can be called via :py:func:`~driver.energy`.
>>> energy('mollerplesset2')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_local_option('MOLLERPLESSET2', 'PRINT', 1)
scf_wfn = scf_helper(lowername)
# Need to semicanonicalize the ROHF orbitals
if psi4.get_global_option('REFERENCE') == 'ROHF':
scf_wfn.semicanonicalize()
# Ensure IWL files have been written when not using DF/CD
proc_util.check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'), scf_wfn)
#psi4.set_legacy_wavefunction(scf_wfn)
returnvalue = psi4.plugin('mollerplesset2.so', scf_wfn)
return returnvalue
def run_plugin_mp2(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
mollerplesset2 can be called via :py:func:`~driver.energy`.
>>> energy('mollerplesset2')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_local_option('MOLLERPLESSET2', 'PRINT', 1)
scf_wfn = scf_helper(lowername)
# Need to semicanonicalize the ROHF orbitals
if psi4.get_global_option('REFERENCE') == 'ROHF':
scf_wfn.semicanonicalize()
# Ensure IWL files have been written when not using DF/CD
proc_util.check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'),
scf_wfn)
#psi4.set_legacy_wavefunction(scf_wfn)
returnvalue = psi4.plugin('mollerplesset2.so', scf_wfn)
return returnvalue
def run_paralleldf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
paralleldf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('paralleldf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
#psi4.set_global_option('BASIS', 'sto-3g')
psi4.set_local_option('MYPLUGIN', 'PRINT', 1)
# Compute a SCF reference, a wavefunction is return which holds the molecule used, orbitals
# Fock matrices, and more
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
ref_wfn = driver.scf_helper(name, **kwargs)
# Call the Psi4 plugin
# Please note that setting the reference wavefunction in this way is ONLY for plugins
paralleldf_wfn = psi4.plugin('paralleldf.so', ref_wfn)
return paralleldf_wfn
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
scf_wfn = scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF", "RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if (filename != ""):
molname = psi4.wavefunction().molecule().name()
p4util.copy_file_to_scratch(filename, 'psi', molname, 269, False)
returnvalue = psi4.plugin('v2rdm_casscf.so', scf_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return psi4.get_variable('CURRENT ENERGY')
def run_prop(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
blah can be called via :py:func:`~driver.energy`.
>>> energy('blah')
"""
returnvalue = psi4.plugin('/Users/kevinhannon/Programs/PsiPlugins_psi4public/plugin_prop/plugin_prop.so')
return returnvalue
def run_cis(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
cis can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('cis')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_local_option('CIS', 'PRINT', 1)
scf_helper(name, **kwargs)
returnvalue = psi4.plugin('cis.so')
psi4.set_variable('CURRENT ENERGY', returnvalue)
def run_fasnocis(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
OCDFT can be called via :py:func:`~driver.energy`.
>>> energy('fasnocis')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Run OCDFT
psi4.set_local_option('CDFT','METHOD','FASNOCIS')
returnvalue = psi4.plugin('cdft.so')
return returnvalue
def run_dpd_unit_test(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
dpd_unit_test can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('dpd_unit_test')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_global_option('BASIS', 'sto-3g')
psi4.set_local_option('DPD_UNIT_TEST', 'PRINT', 1)
scf_helper(name, **kwargs)
returnvalue = psi4.plugin('dpd_unit_test.so')
psi4.set_variable('CURRENT ENERGY', returnvalue)
def run_main(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
main can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('main')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
# psi4.set_global_option('BASIS', 'sto-3g')
# psi4.set_local_option('MAIN', 'PRINT', 1)
scf_helper(name, **kwargs)
returnvalue = psi4.plugin('main.so')
psi4.set_variable('CURRENT ENERGY', returnvalue)
def run_plugin_mp2(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
mollerplesset2 can be called via :py:func:`~driver.energy`.
>>> energy('mollerplesset2')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_local_option('MOLLERPLESSET2', 'PRINT', 1)
psi4.scf()
returnvalue = psi4.plugin('mollerplesset2.so')
return returnvalue
def run_myplugin1(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
myplugin1 can be called via :py:func:`~driver.energy`.
>>> energy('myplugin1')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_global_option('BASIS', 'sto-3g')
psi4.set_local_option('MYPLUGIN1', 'PRINT', 1)
energy('scf', **kwargs)
returnvalue = psi4.plugin('myplugin1.so')
return returnvalue
def run_dfdcft(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
dfdcft can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('dfdcft')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# psi4.set_local_option('SCF', 'REFERENCE', 'UHF')
# psi4.set_local_option('DFDCFT', 'REFERENCE', 'UHF')
# Your plugin's psi4 run sequence goes here
scf_helper(name, **kwargs)
returnvalue = psi4.plugin('dfdcft.so')
psi4.set_variable('CURRENT ENERGY', returnvalue)
def run_fvno(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
fvno can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('fvno')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
if ('wfn' in kwargs):
if (kwargs['wfn'] == 'ccsd'):
psi4.set_global_option('WFN', 'CCSD')
elif (kwargs['wfn'] == 'ccsd(t)'):
psi4.set_global_option('WFN', 'CCSD_T')
scf_helper(name, **kwargs)
psi4.transqt2()
returnvalue = psi4.plugin('fvno.so')
def run_fvno(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
fvno can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('fvno')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
if ('wfn' in kwargs):
if (kwargs['wfn'] == 'ccsd'):
psi4.set_global_option('WFN', 'CCSD')
elif (kwargs['wfn'] == 'ccsd(t)'):
psi4.set_global_option('WFN', 'CCSD_T')
scf_helper(name, **kwargs)
psi4.transqt2()
returnvalue = psi4.plugin('fvno.so')
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(
['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
ref_wfn = driver.scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF","RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if ( filename != "" ):
molname = ref_wfn.molecule().name()
p4util.copy_file_to_scratch(filename,'psi',molname,269,False)
# Ensure IWL files have been written when not using DF/CD
scf_type = psi4.get_option('SCF', 'SCF_TYPE')
if ( scf_type == 'PK' or scf_type == 'DIRECT' ):
proc_util.check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'), ref_wfn)
returnvalue = psi4.plugin('v2rdm_casscf.so', ref_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
#return psi4.get_variable('CURRENT ENERGY')
return returnvalue
def run_aomp2(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
aomp2 can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('aomp2')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
ref_wfn = driver.scf_helper(name, **kwargs)
# Your plugin's psi4 run sequence goes here
#psi4.set_local_option('AOMP2', 'PRINT', 1)
#scf_helper(name, **kwargs)
returnvalue = psi4.plugin("aomp2.so", ref_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return returnvalue
def run_ccambit(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
ccambit can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('ccambit')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
if ('wfn' in kwargs):
if (kwargs['wfn'] == 'ccsd'):
psi4.set_global_option('WFN', 'CCSD')
elif (kwargs['wfn'] == 'ccsd(t)'):
psi4.set_global_option('WFN', 'CCSD_T')
scf_wfn = kwargs.get('ref_wfn', None)
if scf_wfn is None:
scf_wfn = driver.scf_helper(name, **kwargs)
check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'), scf_wfn)
return psi4.plugin('ccambit.so', scf_wfn)
def localize():
psi4.plugin('plugin_fragment.so')
pass
def spectrum():
# Simple call to the plugin
psi4.plugin('vibronic.so')
def localize():
psi4.plugin('plugin_fragment.so')
pass
def fit():
psi4.plugin('resp2.so')
def fit():
psi4.plugin('resp2.so')