def mr_dsrg_pt2(job_type, forte_objects, ints, options):
"""
Driver to perform a MCSRGPT2_MO computation.
:return: the computed energy
"""
final_energy = 0.0
ref_wfn, state_weights_map, mo_space_info, scf_info, fcidump = forte_objects
state = forte.make_state_info_from_psi(options)
# generate a list of states with their own weights
state_map = forte.to_state_nroots_map(state_weights_map)
cas_type = options.get_str("ACTIVE_SPACE_SOLVER")
actv_type = options.get_str("FCIMO_ACTV_TYPE")
if actv_type == "CIS" or actv_type == "CISD":
raise Exception('Forte: VCIS/VCISD is not supported for MR-DSRG-PT2')
max_rdm_level = 2 if options.get_str("THREEPDC") == "ZERO" else 3
as_ints = forte.make_active_space_ints(mo_space_info, ints, "ACTIVE",
["RESTRICTED_DOCC"])
ci = forte.make_active_space_solver(cas_type, state_map, scf_info,
mo_space_info, as_ints, options)
ci.compute_energy()
rdms = ci.compute_average_rdms(state_weights_map, max_rdm_level,
forte.RDMsType.spin_dependent)
semi = forte.SemiCanonical(mo_space_info, ints, options)
semi.semicanonicalize(rdms)
mcsrgpt2_mo = forte.MCSRGPT2_MO(rdms, options, ints, mo_space_info)
energy = mcsrgpt2_mo.compute_energy()
return energy
def prepare_ints_rdms(wfn,
mo_spaces,
rdm_level=3,
rdm_type=forte.RDMsType.spin_dependent):
"""
Preparation step for DSRG: compute a CAS and its RDMs.
:param wfn: reference wave function from psi4
:param mo_spaces: a dictionary {mo_space: occupation}, e.g., {'ACTIVE': [0,0,0,0]}
:param rdm_level: max RDM to be computed
:param rdm_type: RDMs type: spin_dependent or spin_free
:return: a tuple of (reference energy, MOSpaceInfo, ForteIntegrals, RDMs)
"""
forte_objects = prepare_forte_objects(wfn, mo_spaces)
ints = forte_objects['ints']
as_ints = forte_objects['as_ints']
scf_info = forte_objects['scf_info']
mo_space_info = forte_objects['mo_space_info']
state_weights_map = forte_objects['state_weights_map']
# build a map {StateInfo: a list of weights} for multi-state computations
state_weights_map = forte.make_state_weights_map(forte.forte_options,
mo_space_info)
# converts {StateInfo: weights} to {StateInfo: nroots}
state_map = forte.to_state_nroots_map(state_weights_map)
# create an active space solver object and compute the energy
as_solver_type = 'FCI'
as_solver = forte.make_active_space_solver(as_solver_type, state_map,
scf_info, mo_space_info,
as_ints, forte.forte_options)
state_energies_list = as_solver.compute_energy(
) # a map {StateInfo: a list of energies}
# compute averaged energy --- reference energy for DSRG
Eref = forte.compute_average_state_energy(state_energies_list,
state_weights_map)
# compute RDMs
rdms = as_solver.compute_average_rdms(state_weights_map, rdm_level,
rdm_type)
# semicanonicalize orbitals
semi = forte.SemiCanonical(mo_space_info, ints, forte.forte_options)
semi.semicanonicalize(rdms, rdm_level)
return {
'reference_energy': Eref,
'mo_space_info': mo_space_info,
'ints': ints,
'rdms': rdms
}
def _run(self):
"""Run an active space solver computation"""
# compute the guess orbitals
if not self.input_nodes[0].executed:
flog('info', 'ActiveSpaceSolver: MOs not available in mo_solver. Calling mo_solver run()')
self.input_nodes[0].run()
else:
flog('info', 'ActiveSpaceSolver: MOs read from mo_solver object')
# make the state_map
state_map = to_state_nroots_map(self._states)
# make the mo_space_info object
self.make_mo_space_info(self._mo_space_info_map)
# prepare the options
options = {'E_CONVERGENCE': self.e_convergence, 'R_CONVERGENCE': self.r_convergence}
# values from self._options (user specified) replace those from options
full_options = {**options, **self._options}
flog('info', 'ActiveSpaceSolver: adding options')
local_options = ForteOptions(forte_options)
local_options.set_from_dict(full_options)
flog('info', 'ActiveSpaceSolver: getting integral from the model object')
self.ints = self.model.ints(self.data, local_options)
# Make an active space integral object
flog('info', 'ActiveSpaceSolver: making active space integrals')
self.as_ints = make_active_space_ints(self.mo_space_info, self.ints, "ACTIVE", ["RESTRICTED_DOCC"])
# create an active space solver object and compute the energy
flog('info', 'ActiveSpaceSolver: creating active space solver object')
self._active_space_solver = make_active_space_solver(
self._type, state_map, self.scf_info, self.mo_space_info, self.as_ints, local_options
)
flog('info', 'ActiveSpaceSolver: calling compute_energy() on active space solver object')
state_energies_list = self._active_space_solver.compute_energy()
flog('info', 'ActiveSpaceSolver: compute_energy() done')
flog('info', f'ActiveSpaceSolver: active space energy = {state_energies_list}')
self._results.add('active space energy', state_energies_list, 'Active space energy', 'Eh')
return self
def forte_driver(state_weights_map, scf_info, options, ints, mo_space_info):
"""
Driver to perform a Forte calculation using new solvers.
:param state_weights_map: dictionary of {state: weights}
:param scf_info: a SCFInfo object of Forte
:param options: a ForteOptions object of Forte
:param ints: a ForteIntegrals object of Forte
:param mo_space_info: a MOSpaceInfo object of Forte
:return: the computed energy
"""
# map state to number of roots
state_map = forte.to_state_nroots_map(state_weights_map)
# create an active space solver object and compute the energy
active_space_solver_type = options.get_str('ACTIVE_SPACE_SOLVER')
as_ints = forte.make_active_space_ints(mo_space_info, ints, "ACTIVE",
["RESTRICTED_DOCC"])
active_space_solver = forte.make_active_space_solver(
active_space_solver_type, state_map, scf_info, mo_space_info, as_ints,
options)
state_energies_list = active_space_solver.compute_energy()
if options.get_bool('SPIN_ANALYSIS'):
rdms = active_space_solver.compute_average_rdms(
state_weights_map, 2, forte.RDMsType.spin_dependent)
forte.perform_spin_analysis(rdms, options, mo_space_info, as_ints)
# solver for dynamical correlation from DSRG
correlation_solver_type = options.get_str('CORRELATION_SOLVER')
if correlation_solver_type != 'NONE':
dsrg_proc = ProcedureDSRG(active_space_solver, state_weights_map,
mo_space_info, ints, options, scf_info)
return_en = dsrg_proc.compute_energy()
dsrg_proc.print_summary()
dsrg_proc.push_to_psi4_environment()
else:
average_energy = forte.compute_average_state_energy(
state_energies_list, state_weights_map)
return_en = average_energy
return return_en
def test_aci1():
import math
import psi4
import forte
from forte import forte_options
ref_aci = -75.010199198896
rel_tol = 1e-9
abs_tol = 1e-8
h2o = psi4.geometry("""
O
H 1 0.96
H 1 0.96 2 104.5
""")
psi4.set_options({'basis': "sto-3g"})
E_scf, wfn = psi4.energy('scf', return_wfn=True)
state = forte.StateInfo(na=5, nb=5, multiplicity=1, twice_ms=0, irrep=0)
dim = psi4.core.Dimension([4, 0, 1, 2])
options = psi4.core.get_options()
options.set_current_module('FORTE')
forte_options.update_psi_options(options)
forte.startup()
forte.banner()
mo_space_info = forte.make_mo_space_info(wfn, forte_options)
ints = forte.make_forte_integrals(wfn, options, mo_space_info)
scf_info = forte.SCFInfo(wfn)
solver = forte.make_active_space_solver('ACI', state, scf_info,
mo_space_info, ints, forte_options)
energy = solver.compute_energy()
assert math.isclose(energy, ref_aci, abs_tol=abs_tol, rel_tol=rel_tol)
print("\n\nACI Energy = {}".format(energy))
forte.cleanup()
def test_aci1():
import math
import psi4
import forte
from forte import forte_options
ref_aci = -75.010199198896
rel_tol = 1e-9
abs_tol = 1e-8
h2o = psi4.geometry("""
O
H 1 0.96
H 1 0.96 2 104.5
""")
psi4.set_options({'basis': "sto-3g"})
E_scf, wfn = psi4.energy('scf', return_wfn=True)
state = forte.StateInfo(na=5, nb=5, multiplicity=1, twice_ms=0, irrep=0)
dim = psi4.core.Dimension([4, 0, 1, 2])
options = psi4.core.get_options()
options.set_current_module('FORTE')
forte_options.update_psi_options(options)
forte.startup()
forte.banner()
mo_space_info = forte.make_mo_space_info(wfn, forte_options)
ints = forte.make_forte_integrals(wfn, options, mo_space_info)
scf_info = forte.SCFInfo(wfn)
solver = forte.make_active_space_solver('ACI',state,scf_info,mo_space_info, ints, forte_options)
energy = solver.compute_energy()
assert math.isclose(energy,ref_aci,abs_tol=abs_tol, rel_tol=rel_tol)
print("\n\nACI Energy = {}".format(energy))
forte.cleanup()
def forte_driver(state_weights_map, scf_info, options, ints, mo_space_info):
max_rdm_level = 3 # TODO: set this (Francesco)
return_en = 0.0
state_map = forte.to_state_nroots_map(state_weights_map)
# Create an active space solver object and compute the energy
active_space_solver_type = options.get_str('ACTIVE_SPACE_SOLVER')
as_ints = forte.make_active_space_ints(mo_space_info, ints, "ACTIVE",
["RESTRICTED_DOCC"])
active_space_solver = forte.make_active_space_solver(
active_space_solver_type, state_map, scf_info, mo_space_info, as_ints,
options)
active_space_solver.set_max_rdm_level(max_rdm_level)
state_energies_list = active_space_solver.compute_energy()
# Notes (York):
# cases to run active space solver: reference relaxation, state-average dsrg
# cases to run contracted ci solver (will be put in ActiveSpaceSolver): contracted state-average dsrg
Etemp1, Etemp2 = 0.0, 0.0
# Create a dynamical correlation solver object
correlation_solver_type = options.get_str('CORRELATION_SOLVER')
if correlation_solver_type != 'NONE':
# Grab the reference
reference = active_space_solver.compute_average_reference(
state_weights_map) # TODO: this should be chosen in a smart way
# Compute unitary matrices Ua and Ub that rotate the orbitals to the semicanonical basis
semi = forte.SemiCanonical(mo_space_info, ints, options)
if options.get_bool("SEMI_CANONICAL"):
semi.semicanonicalize(reference, max_rdm_level)
Ua = semi.Ua_t()
Ub = semi.Ub_t()
dsrg = forte.make_dsrg_method(correlation_solver_type, reference,
scf_info, options, ints, mo_space_info)
dsrg.set_Uactv(Ua, Ub)
Edsrg = dsrg.compute_energy()
psi4.core.set_scalar_variable('UNRELAXED ENERGY', Edsrg)
# dipole moment related
do_dipole = options.get_bool("DSRG_DIPOLE")
if do_dipole:
if correlation_solver_type == 'MRDSRG' or correlation_solver_type == 'THREE-DSRG-MRPT2':
do_dipole = False
psi4.core.print_out(
"\n !Dipole moment is not implemented for {}.".format(
correlation_solver_type))
warnings.warn("Dipole moment is not implemented for MRDSRG.",
UserWarning)
udm_x = psi4.core.variable('UNRELAXED DIPOLE X')
udm_y = psi4.core.variable('UNRELAXED DIPOLE Y')
udm_z = psi4.core.variable('UNRELAXED DIPOLE Z')
udm_t = psi4.core.variable('UNRELAXED DIPOLE')
def dipole_routine(dsrg_method, reference):
dipole_moments = dsrg_method.nuclear_dipole()
dipole_dressed = dsrg_method.deGNO_DMbar_actv()
for i in range(3):
dipole_moments[i] += dipole_dressed[i].contract_with_densities(
reference)
dm_total = math.sqrt(sum([i * i for i in dipole_moments]))
dipole_moments.append(dm_total)
return dipole_moments
# determine the relaxation procedure
relax_mode = options.get_str("RELAX_REF")
is_multi_state = True if options.get_str(
"CALC_TYPE") != "SS" else False
if relax_mode == 'NONE' and is_multi_state:
relax_mode = 'ONCE'
if relax_mode == 'NONE':
return Edsrg
elif relax_mode == 'ONCE':
maxiter = 1
elif relax_mode == 'TWICE':
maxiter = 2
else:
maxiter = options.get_int('MAXITER_RELAX_REF')
# filter out some ms-dsrg algorithms
ms_dsrg_algorithm = options.get_str("DSRG_MULTI_STATE")
if is_multi_state and ("SA" not in ms_dsrg_algorithm):
raise NotImplementedError(
"MS or XMS is disabled due to the reconstruction.")
if ms_dsrg_algorithm == "SA_SUB" and relax_mode != 'ONCE':
raise NotImplementedError(
"Need to figure out how to compute relaxed SA density.")
# prepare for reference relaxation iteration
relax_conv = options.get_double("RELAX_E_CONVERGENCE")
e_conv = options.get_double("E_CONVERGENCE")
converged = False if relax_mode != 'ONCE' and relax_mode != 'TWICE' else True
# store (unrelaxed, relaxed) quantities
dsrg_energies = []
dsrg_dipoles = []
for N in range(maxiter):
# Grab the effective Hamiltonian in the actice space
ints_dressed = dsrg.compute_Heff_actv()
# Compute the energy
if is_multi_state and ms_dsrg_algorithm == "SA_SUB":
state_energies_list = active_space_solver.compute_contracted_energy(
ints_dressed)
Erelax = forte.compute_average_state_energy(
state_energies_list, state_weights_map)
return Erelax
else:
# Make a new ActiveSpaceSolver with the new ints
as_solver_relaxed = forte.make_active_space_solver(
active_space_solver_type, state_map, scf_info,
mo_space_info, ints_dressed, options)
as_solver_relaxed.set_max_rdm_level(max_rdm_level)
state_energies_list = as_solver_relaxed.compute_energy()
Erelax = forte.compute_average_state_energy(
state_energies_list, state_weights_map)
dsrg_energies.append((Edsrg, Erelax))
if do_dipole:
if is_multi_state:
psi4.core.print_out(
"\n !DSRG transition dipoles are disabled temporarily."
)
warnings.warn(
"DSRG transition dipoles are disabled temporarily.",
UserWarning)
else:
reference = as_solver_relaxed.compute_average_reference(
state_weights_map)
x, y, z, t = dipole_routine(dsrg, reference)
dsrg_dipoles.append(
((udm_x, udm_y, udm_z, udm_t), (x, y, z, t)))
psi4.core.print_out(
"\n\n {} partially relaxed dipole moment:".format(
correlation_solver_type))
psi4.core.print_out(
"\n X: {:10.6f} Y: {:10.6f}"
" Z: {:10.6f} Total: {:10.6f}\n".format(x, y, z, t))
# test convergence and break loop
if abs(Edsrg - Etemp1) < relax_conv and abs(Erelax - Etemp2) < relax_conv \
and abs(Edsrg - Erelax) < e_conv:
converged = True
break
Etemp1, Etemp2 = Edsrg, Erelax
# continue iterations
if N + 1 != maxiter:
# Compute the reference in the original basis
# reference available if done relaxed dipole
if do_dipole and (not is_multi_state):
reference = semi.transform_reference(
Ua, Ub, reference, max_rdm_level)
else:
reference = semi.transform_reference(
Ua, Ub,
as_solver_relaxed.compute_average_reference(
state_weights_map), max_rdm_level)
# Now semicanonicalize the reference and orbitals
semi.semicanonicalize(reference, max_rdm_level)
Ua = semi.Ua_t()
Ub = semi.Ub_t()
# Compute DSRG in the semicanonical basis
dsrg = forte.make_dsrg_method(correlation_solver_type,
reference, scf_info, options,
ints, mo_space_info)
dsrg.set_Uactv(Ua, Ub)
Edsrg = dsrg.compute_energy()
if do_dipole:
udm_x = psi4.core.variable('UNRELAXED DIPOLE X')
udm_y = psi4.core.variable('UNRELAXED DIPOLE Y')
udm_z = psi4.core.variable('UNRELAXED DIPOLE Z')
udm_t = psi4.core.variable('UNRELAXED DIPOLE')
# printing
if (not is_multi_state) or maxiter > 1:
psi4.core.print_out(
"\n\n => {} Reference Relaxation Energy Summary <=\n".format(
correlation_solver_type))
indent = ' ' * 4
dash = '-' * 71
title = indent + "{:5} {:>31} {:>31}\n".format(
' ', "Fixed Ref. (a.u.)", "Relaxed Ref. (a.u.)")
title += indent + "{} {} {}\n".format(' ' * 5, '-' * 31,
'-' * 31)
title += indent + "{:5} {:>20} {:>10} {:>20} {:>10}\n".format(
"Iter.", "Total Energy", "Delta", "Total Energy", "Delta")
psi4.core.print_out("\n{}".format(title + indent + dash))
E0_old, E1_old = 0.0, 0.0
for n, pair in enumerate(dsrg_energies):
E0, E1 = pair
psi4.core.print_out("\n{}{:>5} {:>20.12f} {:>10.3e}"
" {:>20.12f} {:>10.3e}".format(
indent, n + 1, E0, E0 - E0_old, E1,
E1 - E1_old))
E0_old, E1_old = E0, E1
psi4.core.print_out("\n{}{}".format(indent, dash))
if do_dipole and (not is_multi_state):
psi4.core.print_out(
"\n\n => {} Reference Relaxation Dipole Summary <=\n".format(
correlation_solver_type))
psi4.core.print_out("\n {} unrelaxed dipole moment:".format(
correlation_solver_type))
psi4.core.print_out(
"\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(*dsrg_dipoles[0][0]))
psi4.core.set_scalar_variable('UNRELAXED DIPOLE',
dsrg_dipoles[0][0][-1])
psi4.core.print_out(
"\n {} partially relaxed dipole moment:".format(
correlation_solver_type))
psi4.core.print_out(
"\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(*dsrg_dipoles[0][1]))
psi4.core.set_scalar_variable('PARTIALLY RELAXED DIPOLE',
dsrg_dipoles[0][1][-1])
if maxiter > 1:
psi4.core.print_out("\n {} relaxed dipole moment:".format(
correlation_solver_type))
psi4.core.print_out("\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(
*dsrg_dipoles[1][0]))
psi4.core.set_scalar_variable('RELAXED DIPOLE',
dsrg_dipoles[1][0][-1])
# set energies to environment
psi4.core.set_scalar_variable('PARTIALLY RELAXED ENERGY',
dsrg_energies[0][1])
if maxiter > 1:
psi4.core.set_scalar_variable('RELAXED ENERGY',
dsrg_energies[1][0])
# throw not converging error if relaxation not converged
if not converged:
psi4.core.set_scalar_variable('CURRENT UNRELAXED ENERGY',
dsrg_energies[-1][0])
psi4.core.set_scalar_variable('CURRENT RELAXED ENERGY',
dsrg_energies[-1][1])
psi4.core.set_scalar_variable('CURRENT ENERGY',
dsrg_energies[-1][1])
raise psi4.core.ConvergenceError(
"DSRG relaxation does not converge in {} cycles".format(
maxiter))
else:
if relax_mode != 'ONCE' and relax_mode != 'TWICE':
psi4.core.set_scalar_variable('FULLY RELAXED ENERGY',
dsrg_energies[-1][1])
psi4.core.set_scalar_variable('CURRENT ENERGY',
dsrg_energies[-1][1])
if do_dipole and (not is_multi_state):
psi4.core.print_out(
"\n {} fully relaxed dipole moment:".format(
correlation_solver_type))
psi4.core.print_out(
"\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(
*dsrg_dipoles[-1][1]))
psi4.core.set_scalar_variable('FULLY RELAXED DIPOLE',
dsrg_dipoles[-1][1][-1])
return Erelax
else:
average_energy = forte.compute_average_state_energy(
state_energies_list, state_weights_map)
return_en = average_energy
return return_en
def forte_driver(state_weights_map, scf_info, options, ints, mo_space_info):
max_rdm_level = 3 # TODO: set this (Francesco)
return_en = 0.0
state_map = forte.to_state_nroots_map(state_weights_map)
# Create an active space solver object and compute the energy
active_space_solver_type = options.get_str('ACTIVE_SPACE_SOLVER')
as_ints = forte.make_active_space_ints(mo_space_info, ints, "ACTIVE", ["RESTRICTED_DOCC"]);
active_space_solver = forte.make_active_space_solver(active_space_solver_type,state_map,scf_info,mo_space_info,as_ints,options)
state_energies_list = active_space_solver.compute_energy()
# Notes (York):
# cases to run active space solver: reference relaxation, state-average dsrg
# cases to run contracted ci solver (will be put in ActiveSpaceSolver): contracted state-average dsrg
Etemp1, Etemp2 = 0.0, 0.0
# Create a dynamical correlation solver object
correlation_solver_type = options.get_str('CORRELATION_SOLVER')
if correlation_solver_type != 'NONE':
# Grab the reference
rdms = active_space_solver.compute_average_rdms(state_weights_map, 3) # TODO: max_rdm_level should be chosen in a smart way
# Compute unitary matrices Ua and Ub that rotate the orbitals to the semicanonical basis
semi = forte.SemiCanonical(mo_space_info, ints, options)
if options.get_bool("SEMI_CANONICAL"):
semi.semicanonicalize(rdms, max_rdm_level)
Ua = semi.Ua_t()
Ub = semi.Ub_t()
dsrg = forte.make_dsrg_method(correlation_solver_type, rdms,
scf_info, options, ints, mo_space_info)
dsrg.set_Uactv(Ua, Ub)
Edsrg = dsrg.compute_energy()
psi4.core.set_scalar_variable('UNRELAXED ENERGY', Edsrg)
# dipole moment related
do_dipole = options.get_bool("DSRG_DIPOLE")
if do_dipole:
if correlation_solver_type == 'MRDSRG' or correlation_solver_type == 'THREE-DSRG-MRPT2':
do_dipole = False
psi4.core.print_out("\n !Dipole moment is not implemented for {}.".format(correlation_solver_type))
warnings.warn("Dipole moment is not implemented for MRDSRG.", UserWarning)
udm_x = psi4.core.variable('UNRELAXED DIPOLE X')
udm_y = psi4.core.variable('UNRELAXED DIPOLE Y')
udm_z = psi4.core.variable('UNRELAXED DIPOLE Z')
udm_t = psi4.core.variable('UNRELAXED DIPOLE')
def dipole_routine(dsrg_method, rdms):
dipole_moments = dsrg_method.nuclear_dipole()
dipole_dressed = dsrg_method.deGNO_DMbar_actv()
for i in range(3):
dipole_moments[i] += dipole_dressed[i].contract_with_rdms(rdms)
dm_total = math.sqrt(sum([i * i for i in dipole_moments]))
dipole_moments.append(dm_total)
return dipole_moments
# determine the relaxation procedure
relax_mode = options.get_str("RELAX_REF")
is_multi_state = True if options.get_str("CALC_TYPE") != "SS" else False
if relax_mode == 'NONE' and is_multi_state:
relax_mode = 'ONCE'
if relax_mode == 'NONE':
return Edsrg
elif relax_mode == 'ONCE':
maxiter = 1
elif relax_mode == 'TWICE':
maxiter = 2
else:
maxiter = options.get_int('MAXITER_RELAX_REF')
# filter out some ms-dsrg algorithms
ms_dsrg_algorithm = options.get_str("DSRG_MULTI_STATE")
if is_multi_state and ("SA" not in ms_dsrg_algorithm):
raise NotImplementedError("MS or XMS is disabled due to the reconstruction.")
if ms_dsrg_algorithm == "SA_SUB" and relax_mode != 'ONCE':
raise NotImplementedError("Need to figure out how to compute relaxed SA density.")
# prepare for reference relaxation iteration
relax_conv = options.get_double("RELAX_E_CONVERGENCE")
e_conv = options.get_double("E_CONVERGENCE")
converged = False if relax_mode != 'ONCE' and relax_mode != 'TWICE' else True
# store (unrelaxed, relaxed) quantities
dsrg_energies = []
dsrg_dipoles = []
for N in range(maxiter):
# Grab the effective Hamiltonian in the actice space
ints_dressed = dsrg.compute_Heff_actv()
# Compute the energy
if is_multi_state and ms_dsrg_algorithm == "SA_SUB":
sa_sub_max_rdm = 2 # TODO: This should be 3 if do_hbar3 is true
state_energies_list = active_space_solver.compute_contracted_energy(ints_dressed, sa_sub_max_rdm)
Erelax = forte.compute_average_state_energy(state_energies_list,state_weights_map)
return Erelax
else:
# Make a new ActiveSpaceSolver with the new ints
as_solver_relaxed = forte.make_active_space_solver(active_space_solver_type,
state_map,scf_info,
mo_space_info,ints_dressed,
options)
state_energies_list = as_solver_relaxed.compute_energy()
Erelax = forte.compute_average_state_energy(state_energies_list,state_weights_map)
dsrg_energies.append((Edsrg, Erelax))
if do_dipole:
if is_multi_state:
psi4.core.print_out("\n !DSRG transition dipoles are disabled temporarily.")
warnings.warn("DSRG transition dipoles are disabled temporarily.", UserWarning)
else:
rdms = as_solver_relaxed.compute_average_rdms(state_weights_map, 3)
x, y, z, t = dipole_routine(dsrg, rdms)
dsrg_dipoles.append(((udm_x, udm_y, udm_z, udm_t), (x, y, z, t)))
psi4.core.print_out("\n\n {} partially relaxed dipole moment:".format(correlation_solver_type))
psi4.core.print_out("\n X: {:10.6f} Y: {:10.6f}"
" Z: {:10.6f} Total: {:10.6f}\n".format(x, y, z, t))
# test convergence and break loop
if abs(Edsrg - Etemp1) < relax_conv and abs(Erelax - Etemp2) < relax_conv \
and abs(Edsrg - Erelax) < e_conv:
converged = True
break
Etemp1, Etemp2 = Edsrg, Erelax
# continue iterations
if N + 1 != maxiter:
# Compute the rdms in the original basis
# rdms available if done relaxed dipole
if do_dipole and (not is_multi_state):
rdms = semi.transform_rdms(Ua, Ub, rdms, max_rdm_level)
else:
rdms = semi.transform_rdms(Ua, Ub, as_solver_relaxed.compute_average_rdms(state_weights_map, 3),
max_rdm_level)
# Now semicanonicalize the reference and orbitals
semi.semicanonicalize(rdms, max_rdm_level)
Ua = semi.Ua_t()
Ub = semi.Ub_t()
# Compute DSRG in the semicanonical basis
dsrg = forte.make_dsrg_method(correlation_solver_type, rdms,
scf_info, options, ints, mo_space_info)
dsrg.set_Uactv(Ua, Ub)
Edsrg = dsrg.compute_energy()
if do_dipole:
udm_x = psi4.core.variable('UNRELAXED DIPOLE X')
udm_y = psi4.core.variable('UNRELAXED DIPOLE Y')
udm_z = psi4.core.variable('UNRELAXED DIPOLE Z')
udm_t = psi4.core.variable('UNRELAXED DIPOLE')
# printing
if (not is_multi_state) or maxiter > 1:
psi4.core.print_out("\n\n => {} Reference Relaxation Energy Summary <=\n".format(correlation_solver_type))
indent = ' ' * 4
dash = '-' * 71
title = indent + "{:5} {:>31} {:>31}\n".format(' ', "Fixed Ref. (a.u.)",
"Relaxed Ref. (a.u.)")
title += indent + "{} {} {}\n".format(' ' * 5, '-' * 31, '-' * 31)
title += indent + "{:5} {:>20} {:>10} {:>20} {:>10}\n".format("Iter.", "Total Energy", "Delta",
"Total Energy", "Delta")
psi4.core.print_out("\n{}".format(title + indent + dash))
E0_old, E1_old = 0.0, 0.0
for n, pair in enumerate(dsrg_energies):
E0, E1 = pair
psi4.core.print_out("\n{}{:>5} {:>20.12f} {:>10.3e}"
" {:>20.12f} {:>10.3e}".format(indent, n + 1,
E0, E0 - E0_old, E1, E1 - E1_old))
E0_old, E1_old = E0, E1
psi4.core.print_out("\n{}{}".format(indent, dash))
if do_dipole and (not is_multi_state):
psi4.core.print_out("\n\n => {} Reference Relaxation Dipole Summary <=\n".format(correlation_solver_type))
psi4.core.print_out("\n {} unrelaxed dipole moment:".format(correlation_solver_type))
psi4.core.print_out("\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(*dsrg_dipoles[0][0]))
psi4.core.set_scalar_variable('UNRELAXED DIPOLE', dsrg_dipoles[0][0][-1])
psi4.core.print_out("\n {} partially relaxed dipole moment:".format(correlation_solver_type))
psi4.core.print_out("\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(*dsrg_dipoles[0][1]))
psi4.core.set_scalar_variable('PARTIALLY RELAXED DIPOLE', dsrg_dipoles[0][1][-1])
if maxiter > 1:
psi4.core.print_out("\n {} relaxed dipole moment:".format(correlation_solver_type))
psi4.core.print_out("\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(*dsrg_dipoles[1][0]))
psi4.core.set_scalar_variable('RELAXED DIPOLE', dsrg_dipoles[1][0][-1])
# set energies to environment
psi4.core.set_scalar_variable('PARTIALLY RELAXED ENERGY', dsrg_energies[0][1])
if maxiter > 1:
psi4.core.set_scalar_variable('RELAXED ENERGY', dsrg_energies[1][0])
# throw not converging error if relaxation not converged
if not converged:
psi4.core.set_scalar_variable('CURRENT UNRELAXED ENERGY', dsrg_energies[-1][0])
psi4.core.set_scalar_variable('CURRENT RELAXED ENERGY', dsrg_energies[-1][1])
psi4.core.set_scalar_variable('CURRENT ENERGY', dsrg_energies[-1][1])
raise psi4.core.ConvergenceError("DSRG relaxation does not converge in {} cycles".format(maxiter))
else:
if relax_mode != 'ONCE' and relax_mode != 'TWICE':
psi4.core.set_scalar_variable('FULLY RELAXED ENERGY', dsrg_energies[-1][1])
psi4.core.set_scalar_variable('CURRENT ENERGY', dsrg_energies[-1][1])
if do_dipole and (not is_multi_state):
psi4.core.print_out("\n {} fully relaxed dipole moment:".format(correlation_solver_type))
psi4.core.print_out("\n X: {:10.6f} Y: {:10.6f} "
"Z: {:10.6f} Total: {:10.6f}\n".format(*dsrg_dipoles[-1][1]))
psi4.core.set_scalar_variable('FULLY RELAXED DIPOLE', dsrg_dipoles[-1][1][-1])
return Erelax
else :
average_energy = forte.compute_average_state_energy(state_energies_list,state_weights_map)
return_en = average_energy
return return_en
def run_sci(ints, scf_info, wfn, selector):
mo_space_map = {
'RESTRICTED_DOCC': selector.restricted_docc,
'ACTIVE': selector.active,
'RESTRICTED_UOCC': selector.restricted_uocc
}
mo_reordering = selector.mo_reorder
# print(mo_space_map)
# print(mo_reordering)
mo_space_info = forte.make_mo_space_info_from_map(wfn,
mo_space_map,
reorder=mo_reordering)
# print(mo_space_info.get_corr_abs_mo('ACTIVE'))
# print(mo_space_info.get_corr_abs_mo('RESTRICTED_DOCC'))
# print(mo_space_info.get_corr_abs_mo('RESTRICTED_UOCC'))
nact = 0
for n in mo_space_map['ACTIVE']:
nact += n
nactv = sum(mo_space_map['ACTIVE'])
nrdocc = sum(mo_space_map['RESTRICTED_DOCC'])
# options = psi4.core.get_options()
# options.set_current_module('FORTE')
# forte.forte_options.update_psi_options(options)
options = forte.forte_options
options.set_str('ACTIVE_REF_TYPE', 'CISD')
options.set_int('SCI_MAX_CYCLE', 3)
options.set_str('SCI_EXCITED_ALGORITHM', 'AVERAGE')
options.set_str('INT_TYPE', 'CHOLESKY')
options.set_int('ASCI_CDET', 50)
options.set_int('ASCI_TDET', 200)
as_ints = forte.make_active_space_ints(mo_space_info, ints, "ACTIVE",
["RESTRICTED_DOCC"])
na = wfn.nalpha()
nb = wfn.nbeta()
npair = (na + nb) // 2
nunpair = na + nb - 2 * npair
na = npair + nunpair
na = npair
state_vec = []
state_map = {}
lowest_twice_ms = abs(na - nb)
for k in range(2):
na_act = na - nrdocc + k
nb_act = nb - nrdocc - k
# print("k = ", k)
# print("na_act = ", na_act)
# print("nb_act = ", nb_act)
# print("binom({},{}) = {}".format(na_act,nactv,scipy.special.binom(nactv,na_act)))
# print("binom({},{}) = {}".format(nb_act,nactv,scipy.special.binom(nactv,nb_act)))
num_dets = min(
3,
int(
scipy.special.binom(nactv, na_act) *
scipy.special.binom(nactv, nb_act)))
# print(k, num_dets)
twice_ms = na - nb + 2 * k
multiplicity = twice_ms + 1
state = forte.StateInfo(na=na + k,
nb=nb - k,
multiplicity=multiplicity,
twice_ms=twice_ms,
irrep=0)
# state_vec.append((,num_dets))
if num_dets > 0:
state_map[state] = num_dets
# state_1 = forte.StateInfo(na=na+1,nb=nb-1,multiplicity=3,twice_ms=1,irrep=0)
# num_states = 3
# if nact <= 2:
# num_states = 1
# state_map = {state_vec[0][0] : state_vec[0][1], state_vec[1][0] : state_vec[1][1]} #, state_1 : num_states}
as_solver = forte.make_active_space_solver('ASCI', state_map, scf_info,
mo_space_info, as_ints,
forte.forte_options)
en = as_solver.compute_energy()
energies = []
occs = []
for key, val in en.items():
for n, energy in enumerate(val):
ref = as_solver.rdms({(key, key): [(n, n)]}, 1)
# ordm = forte.get_rdm_data(ref[0], 1) # TODO-PR reintroduce
# occs.append(get_occ(ordm, nact)) # TODO-PR reintroduce
occs.append(0.0)
label = "{}-{}".format(n + 1, key.multiplicity_label())
energies.append((en[key][n], label, key.multiplicity()))
return energies, occs
