def gradient_forte(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
forte can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> gradient('forte')
available for : CASSCF
"""
# # Start Forte, initialize ambit
# my_proc_n_nodes = forte.startup()
# my_proc, n_nodes = my_proc_n_nodes
# Get the psi4 option object
optstash = p4util.OptionsState(['GLOBALS', 'DERTYPE'])
psi4.core.set_global_option('DERTYPE', 'FIRST')
# Build Forte options
options = prepare_forte_options()
# Print the banner
forte.banner()
# Run a method
job_type = options.get_str('JOB_TYPE')
if job_type not in {"CASSCF", "MCSCF_TWO_STEP"}:
raise Exception(
'Analytic energy gradients are only implemented for job_types CASSCF and MCSCF_TWO_STEP.'
)
# Prepare Forte objects: state_weights_map, mo_space_info, scf_info
forte_objects = prepare_forte_objects(options, name, **kwargs)
ref_wfn, state_weights_map, mo_space_info, scf_info, fcidump = forte_objects
# Make an integral object
time_pre_ints = time.time()
ints = forte.make_ints_from_psi4(ref_wfn, options, mo_space_info)
start = time.time()
# Rotate orbitals before computation
orb_type = options.get_str("ORBITAL_TYPE")
if orb_type != 'CANONICAL':
orb_t = forte.make_orbital_transformation(orb_type, scf_info, options,
ints, mo_space_info)
orb_t.compute_transformation()
Ua = orb_t.get_Ua()
Ub = orb_t.get_Ub()
ints.rotate_orbitals(Ua, Ub)
if job_type == "CASSCF":
casscf = forte.make_casscf(state_weights_map, scf_info, options,
mo_space_info, ints)
energy = casscf.compute_energy()
casscf.compute_gradient()
if job_type == "MCSCF_TWO_STEP":
casscf = forte.make_mcscf_two_step(state_weights_map, scf_info,
options, mo_space_info, ints)
energy = casscf.compute_energy()
time_pre_deriv = time.time()
derivobj = psi4.core.Deriv(ref_wfn)
derivobj.set_deriv_density_backtransformed(True)
derivobj.set_ignore_reference(True)
grad = derivobj.compute(psi4.core.DerivCalcType.Correlated)
ref_wfn.set_gradient(grad)
optstash.restore()
end = time.time()
# Close ambit, etc.
# forte.cleanup()
# Print timings
psi4.core.print_out('\n\n ==> Forte Timings <==\n')
times = [('prepare integrals', start - time_pre_ints),
('run forte energy', time_pre_deriv - start),
('compute derivative integrals', end - time_pre_deriv)]
max_key_size = max(len(k) for k, v in times)
for key, value in times:
psi4.core.print_out(f'\n Time to {key:{max_key_size}} :'
f' {value:12.3f} seconds')
psi4.core.print_out(f'\n {"Total":{max_key_size + 8}} :'
f' {end - time_pre_ints:12.3f} seconds\n')
# Dump orbitals if needed
if options.get_bool('DUMP_ORBITALS'):
dump_orbitals(ref_wfn)
return ref_wfn
def run_forte(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
forte can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('forte')
"""
# # Start Forte, initialize ambit
# my_proc_n_nodes = forte.startup()
# my_proc, n_nodes = my_proc_n_nodes
# Build Forte options
options = prepare_forte_options()
# Print the banner
forte.banner()
# Prepare Forte objects: state_weights_map, mo_space_info, scf_info
forte_objects = prepare_forte_objects(options, name, **kwargs)
ref_wfn, state_weights_map, mo_space_info, scf_info, fcidump = forte_objects
job_type = options.get_str('JOB_TYPE')
if job_type == 'NONE' and options.get_str("ORBITAL_TYPE") == 'CANONICAL':
psi4.core.set_scalar_variable('CURRENT ENERGY', 0.0)
return ref_wfn
start_pre_ints = time.time()
if 'FCIDUMP' in options.get_str('INT_TYPE'):
psi4.core.print_out('\n Forte will use custom integrals')
# Make an integral object from the psi4 wavefunction object
ints = make_ints_from_fcidump(fcidump, options, mo_space_info)
else:
psi4.core.print_out('\n Forte will use psi4 integrals')
# Make an integral object from the psi4 wavefunction object
ints = forte.make_ints_from_psi4(ref_wfn, options, mo_space_info)
start = time.time()
# Rotate orbitals before computation (e.g. localization, MP2 natural orbitals, etc.)
orb_type = options.get_str("ORBITAL_TYPE")
if orb_type != 'CANONICAL':
orb_t = forte.make_orbital_transformation(orb_type, scf_info, options,
ints, mo_space_info)
orb_t.compute_transformation()
Ua = orb_t.get_Ua()
Ub = orb_t.get_Ub()
ints.rotate_orbitals(Ua, Ub, job_type != 'NONE')
# Run a method
if job_type == 'NONE':
psi4.core.set_scalar_variable('CURRENT ENERGY', 0.0)
# forte.cleanup()
return ref_wfn
energy = 0.0
if (options.get_bool("CASSCF_REFERENCE") or job_type == "CASSCF"):
if options.get_str('INT_TYPE') == 'FCIDUMP':
raise Exception('Forte: the CASSCF code cannot use integrals read'
' from a FCIDUMP file')
casscf = forte.make_casscf(state_weights_map, scf_info, options,
mo_space_info, ints)
energy = casscf.compute_energy()
if (job_type == "MCSCF_TWO_STEP"):
casscf = forte.make_mcscf_two_step(state_weights_map, scf_info,
options, mo_space_info, ints)
energy = casscf.compute_energy()
if (job_type == 'NEWDRIVER'):
energy = forte_driver(state_weights_map, scf_info, options, ints,
mo_space_info)
elif (job_type == 'MR-DSRG-PT2'):
energy = mr_dsrg_pt2(job_type, forte_objects, ints, options)
end = time.time()
# Close ambit, etc.
# forte.cleanup()
psi4.core.set_scalar_variable('CURRENT ENERGY', energy)
psi4.core.print_out(
f'\n\n Time to prepare integrals: {start - start_pre_ints:12.3f} seconds'
)
psi4.core.print_out(
f'\n Time to run job : {end - start:12.3f} seconds')
psi4.core.print_out(
f'\n Total : {end - start_pre_ints:12.3f} seconds\n'
)
if 'FCIDUMP' not in options.get_str('INT_TYPE'):
if options.get_bool('DUMP_ORBITALS'):
dump_orbitals(ref_wfn)
return ref_wfn