def scf_initialize(self):
"""Specialized initialization, compute integrals and does everything to prepare for iterations"""
self.iteration_ = 0
efp_enabled = hasattr(self.molecule(), 'EFP')
if core.get_option('SCF', "PRINT") > 0:
core.print_out(" ==> Pre-Iterations <==\n\n")
self.print_preiterations()
if efp_enabled:
# EFP: Set QM system, options, and callback. Display efp geom in [A]
efpobj = self.molecule().EFP
core.print_out(efpobj.banner())
core.print_out(efpobj.geometry_summary(units_to_bohr=constants.bohr2angstroms))
efpptc, efpcoords, efpopts = get_qm_atoms_opts(self.molecule())
efpobj.set_point_charges(efpptc, efpcoords)
efpobj.set_opts(efpopts, label='psi', append='psi')
efpobj.set_electron_density_field_fn(field_fn)
if self.attempt_number_ == 1:
mints = core.MintsHelper(self.basisset())
if core.get_global_option('RELATIVISTIC') in ['X2C', 'DKH']:
mints.set_rel_basisset(self.get_basisset('BASIS_RELATIVISTIC'))
mints.one_electron_integrals()
self.integrals()
core.timer_on("HF: Form core H")
self.form_H()
core.timer_off("HF: Form core H")
if efp_enabled:
# EFP: Add in permanent moment contribution and cache
core.timer_on("HF: Form Vefp")
verbose = core.get_option('SCF', "PRINT")
Vefp = modify_Fock_permanent(self.molecule(), mints, verbose=verbose-1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
Horig = self.H().clone()
self.Horig = Horig
core.print_out(" QM/EFP: iterating Total Energy including QM/EFP Induction\n")
core.timer_off("HF: Form Vefp")
core.timer_on("HF: Form S/X")
self.form_Shalf()
core.timer_off("HF: Form S/X")
core.timer_on("HF: Guess")
self.guess()
core.timer_off("HF: Guess")
else:
# We're reading the orbitals from the previous set of iterations.
self.form_D()
self.set_energies("Total Energy", self.compute_initial_E())
def scf_initialize(self):
"""Specialized initialization, compute integrals and does everything to prepare for iterations"""
self.iteration_ = 0
efp_enabled = hasattr(self.molecule(), 'EFP')
if core.get_option('SCF', "PRINT") > 0:
core.print_out(" ==> Pre-Iterations <==\n\n")
self.print_preiterations()
if efp_enabled:
# EFP: Set QM system, options, and callback. Display efp geom in [A]
efpobj = self.molecule().EFP
core.print_out(efpobj.banner())
core.print_out(efpobj.geometry_summary(units_to_bohr=constants.bohr2angstroms))
efpptc, efpcoords, efpopts = get_qm_atoms_opts(self.molecule())
efpobj.set_point_charges(efpptc, efpcoords)
efpobj.set_opts(efpopts, label='psi', append='psi')
efpobj.set_electron_density_field_fn(field_fn)
if self.attempt_number_ == 1:
mints = core.MintsHelper(self.basisset())
if core.get_global_option('RELATIVISTIC') in ['X2C', 'DKH']:
mints.set_rel_basisset(self.get_basisset('BASIS_RELATIVISTIC'))
mints.one_electron_integrals()
self.integrals()
core.timer_on("HF: Form core H")
self.form_H()
core.timer_off("HF: Form core H")
if efp_enabled:
# EFP: Add in permanent moment contribution and cache
core.timer_on("HF: Form Vefp")
verbose = core.get_option('SCF', "PRINT")
Vefp = modify_Fock_permanent(self.molecule(), mints, verbose=verbose-1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
Horig = self.H().clone()
self.Horig = Horig
core.print_out(" QM/EFP: iterating Total Energy including QM/EFP Induction\n")
core.timer_off("HF: Form Vefp")
core.timer_on("HF: Form S/X")
self.form_Shalf()
core.timer_off("HF: Form S/X")
core.timer_on("HF: Guess")
self.guess()
core.timer_off("HF: Guess")
else:
# We're reading the orbitals from the previous set of iterations.
self.form_D()
self.set_energies("Total Energy", self.compute_initial_E())
def run_sapt_dft(name, **kwargs):
optstash = p4util.OptionsState(['SCF_TYPE'], ['SCF', 'REFERENCE'],
['SCF', 'DFT_GRAC_SHIFT'],
['SCF', 'SAVE_JK'])
core.tstart()
# Alter default algorithm
if not core.has_global_option_changed('SCF_TYPE'):
core.set_global_option('SCF_TYPE', 'DF')
core.prepare_options_for_module("SAPT")
# Get the molecule of interest
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
sapt_dimer = kwargs.pop('molecule', core.get_active_molecule())
else:
core.print_out(
'Warning! SAPT argument "ref_wfn" is only able to use molecule information.'
)
sapt_dimer = ref_wfn.molecule()
sapt_dimer, monomerA, monomerB = proc_util.prepare_sapt_molecule(
sapt_dimer, "dimer")
# Grab overall settings
mon_a_shift = core.get_option("SAPT", "SAPT_DFT_GRAC_SHIFT_A")
mon_b_shift = core.get_option("SAPT", "SAPT_DFT_GRAC_SHIFT_B")
do_delta_hf = core.get_option("SAPT", "SAPT_DFT_DO_DHF")
sapt_dft_functional = core.get_option("SAPT", "SAPT_DFT_FUNCTIONAL")
# Print out the title and some information
core.print_out("\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out(" " + "SAPT(DFT) Procedure".center(58) + "\n")
core.print_out("\n")
core.print_out(" " + "by Daniel G. A. Smith".center(58) + "\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out("\n")
core.print_out(
" !!! WARNING: SAPT(DFT) capability is in beta. Please use with caution. !!!\n\n"
)
core.print_out(" ==> Algorithm <==\n\n")
core.print_out(" SAPT DFT Functional %12s\n" %
str(sapt_dft_functional))
core.print_out(" Monomer A GRAC Shift %12.6f\n" % mon_a_shift)
core.print_out(" Monomer B GRAC Shift %12.6f\n" % mon_b_shift)
core.print_out(" Delta HF %12s\n" %
("True" if do_delta_hf else "False"))
core.print_out(" JK Algorithm %12s\n" %
core.get_global_option("SCF_TYPE"))
core.print_out("\n")
core.print_out(" Required computations:\n")
if (do_delta_hf):
core.print_out(" HF (Dimer)\n")
core.print_out(" HF (Monomer A)\n")
core.print_out(" HF (Monomer B)\n")
core.print_out(" DFT (Monomer A)\n")
core.print_out(" DFT (Monomer B)\n")
core.print_out("\n")
if (sapt_dft_functional != "HF") and ((mon_a_shift == 0.0) or
(mon_b_shift == 0.0)):
raise ValidationError(
'SAPT(DFT): must set both "SAPT_DFT_GRAC_SHIFT_A" and "B".')
if (core.get_option('SCF', 'REFERENCE') != 'RHF'):
raise ValidationError(
'SAPT(DFT) currently only supports restricted references.')
core.IO.set_default_namespace('dimer')
data = {}
if (core.get_global_option('SCF_TYPE') == 'DF'):
# core.set_global_option('DF_INTS_IO', 'LOAD')
core.set_global_option('DF_INTS_IO', 'SAVE')
# # Compute dimer wavefunction
hf_wfn_dimer = None
if do_delta_hf:
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.set_global_option('DF_INTS_IO', 'SAVE')
core.timer_on("SAPT(DFT): Dimer SCF")
hf_data = {}
hf_wfn_dimer = scf_helper("SCF",
molecule=sapt_dimer,
banner="SAPT(DFT): delta HF Dimer",
**kwargs)
hf_data["HF DIMER"] = core.variable("CURRENT ENERGY")
core.timer_off("SAPT(DFT): Dimer SCF")
core.timer_on("SAPT(DFT): Monomer A SCF")
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'dimer', 'monomerA')
hf_wfn_A = scf_helper("SCF",
molecule=monomerA,
banner="SAPT(DFT): delta HF Monomer A",
**kwargs)
hf_data["HF MONOMER A"] = core.variable("CURRENT ENERGY")
core.timer_off("SAPT(DFT): Monomer A SCF")
core.timer_on("SAPT(DFT): Monomer B SCF")
core.set_global_option("SAVE_JK", True)
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'monomerA', 'monomerB')
hf_wfn_B = scf_helper("SCF",
molecule=monomerB,
banner="SAPT(DFT): delta HF Monomer B",
**kwargs)
hf_data["HF MONOMER B"] = core.variable("CURRENT ENERGY")
core.set_global_option("SAVE_JK", False)
core.timer_off("SAPT(DFT): Monomer B SCF")
# Grab JK object and set to A (so we do not save many JK objects)
sapt_jk = hf_wfn_B.jk()
hf_wfn_A.set_jk(sapt_jk)
core.set_global_option("SAVE_JK", False)
# Move it back to monomer A
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'monomerB', 'dimer')
core.print_out("\n")
core.print_out(
" ---------------------------------------------------------\n"
)
core.print_out(" " + "SAPT(DFT): delta HF Segment".center(58) +
"\n")
core.print_out("\n")
core.print_out(" " +
"by Daniel G. A. Smith and Rob Parrish".center(58) +
"\n")
core.print_out(
" ---------------------------------------------------------\n"
)
core.print_out("\n")
# Build cache
hf_cache = sapt_jk_terms.build_sapt_jk_cache(hf_wfn_A, hf_wfn_B,
sapt_jk, True)
# Electrostatics
core.timer_on("SAPT(DFT):SAPT:elst")
elst = sapt_jk_terms.electrostatics(hf_cache, True)
hf_data.update(elst)
core.timer_off("SAPT(DFT):SAPT:elst")
# Exchange
core.timer_on("SAPT(DFT):SAPT:exch")
exch = sapt_jk_terms.exchange(hf_cache, sapt_jk, True)
hf_data.update(exch)
core.timer_off("SAPT(DFT):SAPT:exch")
# Induction
core.timer_on("SAPT(DFT):SAPT:ind")
ind = sapt_jk_terms.induction(
hf_cache,
sapt_jk,
True,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT", "D_CONVERGENCE"),
Sinf=core.get_option("SAPT", "DO_IND_EXCH_SINF"))
hf_data.update(ind)
core.timer_off("SAPT(DFT):SAPT:ind")
dhf_value = hf_data["HF DIMER"] - hf_data["HF MONOMER A"] - hf_data[
"HF MONOMER B"]
core.print_out("\n")
core.print_out(
print_sapt_hf_summary(hf_data, "SAPT(HF)", delta_hf=dhf_value))
data["Delta HF Correction"] = core.variable("SAPT(DFT) Delta HF")
sapt_jk.finalize()
del hf_wfn_A, hf_wfn_B, sapt_jk
if hf_wfn_dimer is None:
dimer_wfn = core.Wavefunction.build(sapt_dimer,
core.get_global_option("BASIS"))
else:
dimer_wfn = hf_wfn_dimer
# Set the primary functional
core.set_local_option('SCF', 'REFERENCE', 'RKS')
# Compute Monomer A wavefunction
core.timer_on("SAPT(DFT): Monomer A DFT")
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'dimer', 'monomerA')
if mon_a_shift:
core.set_global_option("DFT_GRAC_SHIFT", mon_a_shift)
core.IO.set_default_namespace('monomerA')
wfn_A = scf_helper(sapt_dft_functional,
post_scf=False,
molecule=monomerA,
banner="SAPT(DFT): DFT Monomer A",
**kwargs)
data["DFT MONOMERA"] = core.variable("CURRENT ENERGY")
core.set_global_option("DFT_GRAC_SHIFT", 0.0)
core.timer_off("SAPT(DFT): Monomer A DFT")
# Compute Monomer B wavefunction
core.timer_on("SAPT(DFT): Monomer B DFT")
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'monomerA', 'monomerB')
if mon_b_shift:
core.set_global_option("DFT_GRAC_SHIFT", mon_b_shift)
core.set_global_option("SAVE_JK", True)
core.IO.set_default_namespace('monomerB')
wfn_B = scf_helper(sapt_dft_functional,
post_scf=False,
molecule=monomerB,
banner="SAPT(DFT): DFT Monomer B",
**kwargs)
data["DFT MONOMERB"] = core.variable("CURRENT ENERGY")
# Save JK object
sapt_jk = wfn_B.jk()
wfn_A.set_jk(sapt_jk)
core.set_global_option("SAVE_JK", False)
core.set_global_option("DFT_GRAC_SHIFT", 0.0)
core.timer_off("SAPT(DFT): Monomer B DFT")
# Write out header
scf_alg = core.get_global_option("SCF_TYPE")
sapt_dft_header(sapt_dft_functional, mon_a_shift, mon_b_shift,
bool(do_delta_hf), scf_alg)
# Call SAPT(DFT)
sapt_jk = wfn_B.jk()
sapt_dft(dimer_wfn,
wfn_A,
wfn_B,
sapt_jk=sapt_jk,
data=data,
print_header=False)
# Copy data back into globals
for k, v in data.items():
core.set_variable(k, v)
core.tstop()
return dimer_wfn
def sapt_dft(dimer_wfn,
wfn_A,
wfn_B,
sapt_jk=None,
sapt_jk_B=None,
data=None,
print_header=True,
cleanup_jk=True):
"""
The primary SAPT(DFT) algorithm to compute the interaction energy once the wavefunctions have been built.
Example
-------
dimer = psi4.geometry('''
Ne
--
Ar 1 6.5
units bohr
''')
psi4.set_options({"BASIS": "aug-cc-pVDZ"})
# Prepare the fragments
sapt_dimer, monomerA, monomerB = psi4.proc_util.prepare_sapt_molecule(sapt_dimer, "dimer")
# Run the first monomer
set DFT_GRAC_SHIFT 0.203293
wfnA, energyA = psi4.energy("PBE0", monomer=monomerA, return_wfn=True)
# Run the second monomer
set DFT_GRAC_SHIFT 0.138264
wfnB, energyB = psi4.energy("PBE0", monomer=monomerB, return_wfn=True)
# Build the dimer wavefunction
wfnD = psi4.core.Wavefunction.build(sapt_dimer)
# Compute SAPT(DFT) from the provided wavefunctions
data = psi4.procrouting.sapt.sapt_dft(wfnD, wfnA, wfnB)
"""
# Handle the input options
core.timer_on("SAPT(DFT):SAPT(DFT):JK")
if print_header:
sapt_dft_header()
if sapt_jk is None:
core.print_out("\n => Building SAPT JK object <= \n\n")
sapt_jk = core.JK.build(dimer_wfn.basisset())
sapt_jk.set_do_J(True)
sapt_jk.set_do_K(True)
if wfn_A.functional().is_x_lrc():
sapt_jk.set_do_wK(True)
sapt_jk.set_omega(wfn_A.functional().x_omega())
sapt_jk.initialize()
sapt_jk.print_header()
if wfn_B.functional().is_x_lrc() and (wfn_A.functional().x_omega() !=
wfn_B.functional().x_omega()):
core.print_out(" => Monomer B: Building SAPT JK object <= \n\n")
core.print_out(
" Reason: MonomerA Omega != MonomerB Omega\n\n")
sapt_jk_B = core.JK.build(dimer_wfn.basisset())
sapt_jk_B.set_do_J(True)
sapt_jk_B.set_do_K(True)
sapt_jk_B.set_do_wK(True)
sapt_jk_B.set_omega(wfn_B.functional().x_omega())
sapt_jk_B.initialize()
sapt_jk_B.print_header()
else:
sapt_jk.set_do_K(True)
if data is None:
data = {}
# Build SAPT cache
cache = sapt_jk_terms.build_sapt_jk_cache(wfn_A, wfn_B, sapt_jk, True)
core.timer_off("SAPT(DFT):SAPT(DFT):JK")
# Electrostatics
core.timer_on("SAPT(DFT):SAPT(DFT):elst")
elst = sapt_jk_terms.electrostatics(cache, True)
data.update(elst)
core.timer_off("SAPT(DFT):SAPT(DFT):elst")
# Exchange
core.timer_on("SAPT(DFT):SAPT(DFT):exch")
exch = sapt_jk_terms.exchange(cache, sapt_jk, True)
data.update(exch)
core.timer_off("SAPT(DFT):SAPT(DFT):exch")
# Induction
core.timer_on("SAPT(DFT):SAPT(DFT):ind")
ind = sapt_jk_terms.induction(cache,
sapt_jk,
True,
sapt_jk_B=sapt_jk_B,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT",
"D_CONVERGENCE"),
Sinf=core.get_option("SAPT",
"DO_IND_EXCH_SINF"))
data.update(ind)
core.timer_off("SAPT(DFT):SAPT(DFT):ind")
# Blow away JK object before doing MP2 for memory considerations
if cleanup_jk:
sapt_jk.finalize()
# Dispersion
core.timer_on("SAPT(DFT):SAPT(DFT):disp")
primary_basis = wfn_A.basisset()
core.print_out("\n")
aux_basis = core.BasisSet.build(dimer_wfn.molecule(), "DF_BASIS_MP2",
core.get_option("DFMP2", "DF_BASIS_MP2"),
"RIFIT", core.get_global_option('BASIS'))
fdds_disp = sapt_mp2_terms.df_fdds_dispersion(primary_basis, aux_basis,
cache)
data.update(fdds_disp)
if core.get_option("SAPT", "SAPT_DFT_MP2_DISP_ALG") == "FISAPT":
mp2_disp = sapt_mp2_terms.df_mp2_fisapt_dispersion(wfn_A,
primary_basis,
aux_basis,
cache,
do_print=True)
else:
mp2_disp = sapt_mp2_terms.df_mp2_sapt_dispersion(dimer_wfn,
wfn_A,
wfn_B,
primary_basis,
aux_basis,
cache,
do_print=True)
data.update(mp2_disp)
core.timer_off("SAPT(DFT):SAPT(DFT):disp")
# Print out final data
core.print_out("\n")
core.print_out(print_sapt_dft_summary(data, "SAPT(DFT)"))
return data
def scf_iterate(self, e_conv=None, d_conv=None):
is_dfjk = core.get_global_option('SCF_TYPE').endswith('DF')
verbose = core.get_option('SCF', "PRINT")
reference = core.get_option('SCF', "REFERENCE")
# self.member_data_ signals are non-local, used internally by c-side fns
self.diis_enabled_ = _validate_diis()
self.MOM_excited_ = _validate_MOM()
self.diis_start_ = core.get_option('SCF', 'DIIS_START')
damping_enabled = _validate_damping()
soscf_enabled = _validate_soscf()
frac_enabled = _validate_frac()
efp_enabled = hasattr(self.molecule(), 'EFP')
if self.iteration_ < 2:
core.print_out(" ==> Iterations <==\n\n")
core.print_out(
"%s Total Energy Delta E RMS |[F,P]|\n\n"
% (" " if is_dfjk else ""))
# SCF iterations!
SCFE_old = 0.0
SCFE = 0.0
Drms = 0.0
while True:
self.iteration_ += 1
diis_performed = False
soscf_performed = False
self.frac_performed_ = False
#self.MOM_performed_ = False # redundant from common_init()
self.save_density_and_energy()
if efp_enabled:
# EFP: Add efp contribution to Fock matrix
self.H().copy(self.Horig)
global mints_psi4_yo
mints_psi4_yo = core.MintsHelper(self.basisset())
Vefp = modify_Fock_induced(self.molecule().EFP,
mints_psi4_yo,
verbose=verbose - 1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
SCFE = 0.0
self.clear_external_potentials()
core.timer_on("HF: Form G")
self.form_G()
core.timer_off("HF: Form G")
# reset fractional SAD occupation
if (self.iteration_ == 0) and self.reset_occ_:
self.reset_occupation()
upcm = 0.0
if core.get_option('SCF', 'PCM'):
calc_type = core.PCM.CalcType.Total
if core.get_option("PCM", "PCM_SCF_TYPE") == "SEPARATE":
calc_type = core.PCM.CalcType.NucAndEle
Dt = self.Da().clone()
Dt.add(self.Db())
upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)
SCFE += upcm
self.push_back_external_potential(Vpcm)
self.set_variable("PCM POLARIZATION ENERGY", upcm)
self.set_energies("PCM Polarization", upcm)
core.timer_on("HF: Form F")
self.form_F()
core.timer_off("HF: Form F")
if verbose > 3:
self.Fa().print_out()
self.Fb().print_out()
SCFE += self.compute_E()
if efp_enabled:
global efp_Dt_psi4_yo
# EFP: Add efp contribution to energy
efp_Dt_psi4_yo = self.Da().clone()
efp_Dt_psi4_yo.add(self.Db())
SCFE += self.molecule().EFP.get_wavefunction_dependent_energy()
self.set_energies("Total Energy", SCFE)
Ediff = SCFE - SCFE_old
SCFE_old = SCFE
status = []
# We either do SOSCF or DIIS
if (soscf_enabled and (self.iteration_ > 3) and
(Drms < core.get_option('SCF', 'SOSCF_START_CONVERGENCE'))):
Drms = self.compute_orbital_gradient(
False, core.get_option('SCF', 'DIIS_MAX_VECS'))
diis_performed = False
if self.functional().needs_xc():
base_name = "SOKS, nmicro="
else:
base_name = "SOSCF, nmicro="
if not _converged(Ediff, Drms, e_conv=e_conv, d_conv=d_conv):
nmicro = self.soscf_update(
core.get_option('SCF', 'SOSCF_CONV'),
core.get_option('SCF', 'SOSCF_MIN_ITER'),
core.get_option('SCF', 'SOSCF_MAX_ITER'),
core.get_option('SCF', 'SOSCF_PRINT'))
if nmicro > 0:
# if zero, the soscf call bounced for some reason
self.find_occupation()
status.append(base_name + str(nmicro))
soscf_performed = True # Stops DIIS
else:
if verbose > 0:
core.print_out(
"Did not take a SOSCF step, using normal convergence methods\n"
)
soscf_performed = False # Back to DIIS
else:
# need to ensure orthogonal orbitals and set epsilon
status.append(base_name + "conv")
core.timer_on("HF: Form C")
self.form_C()
core.timer_off("HF: Form C")
soscf_performed = True # Stops DIIS
if not soscf_performed:
# Normal convergence procedures if we do not do SOSCF
core.timer_on("HF: DIIS")
diis_performed = False
add_to_diis_subspace = False
if self.diis_enabled_ and self.iteration_ >= self.diis_start_:
add_to_diis_subspace = True
Drms = self.compute_orbital_gradient(
add_to_diis_subspace, core.get_option('SCF', 'DIIS_MAX_VECS'))
if (self.diis_enabled_ and self.iteration_ >= self.diis_start_ +
core.get_option('SCF', 'DIIS_MIN_VECS') - 1):
diis_performed = self.diis()
if diis_performed:
status.append("DIIS")
core.timer_off("HF: DIIS")
if verbose > 4 and diis_performed:
core.print_out(" After DIIS:\n")
self.Fa().print_out()
self.Fb().print_out()
# frac, MOM invoked here from Wfn::HF::find_occupation
core.timer_on("HF: Form C")
self.form_C()
core.timer_off("HF: Form C")
if self.MOM_performed_:
status.append("MOM")
if self.frac_performed_:
status.append("FRAC")
core.timer_on("HF: Form D")
self.form_D()
core.timer_off("HF: Form D")
core.set_variable("SCF ITERATION ENERGY", SCFE)
# After we've built the new D, damp the update
if (damping_enabled and self.iteration_ > 1
and Drms > core.get_option('SCF', 'DAMPING_CONVERGENCE')):
damping_percentage = core.get_option('SCF', "DAMPING_PERCENTAGE")
self.damping_update(damping_percentage * 0.01)
status.append("DAMP={}%".format(round(damping_percentage)))
if verbose > 3:
self.Ca().print_out()
self.Cb().print_out()
self.Da().print_out()
self.Db().print_out()
# Print out the iteration
core.print_out(" @%s%s iter %3d: %20.14f %12.5e %-11.5e %s\n" %
("DF-" if is_dfjk else "", reference, self.iteration_,
SCFE, Ediff, Drms, '/'.join(status)))
# if a an excited MOM is requested but not started, don't stop yet
if self.MOM_excited_ and not self.MOM_performed_:
continue
# if a fractional occupation is requested but not started, don't stop yet
if frac_enabled and not self.frac_performed_:
continue
# Call any postiteration callbacks
if _converged(Ediff, Drms, e_conv=e_conv, d_conv=d_conv):
break
if self.iteration_ >= core.get_option('SCF', 'MAXITER'):
raise SCFConvergenceError("""SCF iterations""", self.iteration_,
self, Ediff, Drms)
def scf_initialize(self):
"""Specialized initialization, compute integrals and does everything to prepare for iterations"""
# Figure out memory distributions
# Get memory in terms of doubles
total_memory = (core.get_memory() /
8) * core.get_global_option("SCF_MEM_SAFETY_FACTOR")
# Figure out how large the DFT collocation matrices are
vbase = self.V_potential()
if vbase:
collocation_size = vbase.grid().collocation_size()
if vbase.functional().ansatz() == 1:
collocation_size *= 4 # First derivs
elif vbase.functional().ansatz() == 2:
collocation_size *= 10 # Second derivs
else:
collocation_size = 0
# Change allocation for collocation matrices based on DFT type
scf_type = core.get_global_option('SCF_TYPE').upper()
nbf = self.get_basisset("ORBITAL").nbf()
naux = self.get_basisset("DF_BASIS_SCF").nbf()
if "DIRECT" == scf_type:
jk_size = total_memory * 0.1
elif scf_type.endswith('DF'):
jk_size = naux * nbf * nbf
else:
jk_size = nbf**4
# Give remaining to collocation
if total_memory > jk_size:
collocation_memory = total_memory - jk_size
# Give up to 10% to collocation
elif (total_memory * 0.1) > collocation_size:
collocation_memory = collocation_size
else:
collocation_memory = total_memory * 0.1
if collocation_memory > collocation_size:
collocation_memory = collocation_size
# Set constants
self.iteration_ = 0
self.memory_jk_ = int(total_memory - collocation_memory)
self.memory_collocation_ = int(collocation_memory)
# Print out initial docc/socc/etc data
if core.get_option('SCF', "PRINT") > 0:
core.print_out(" ==> Pre-Iterations <==\n\n")
self.print_preiterations()
# Initialize EFP
efp_enabled = hasattr(self.molecule(), 'EFP')
if efp_enabled:
# EFP: Set QM system, options, and callback. Display efp geom in [A]
efpobj = self.molecule().EFP
core.print_out(efpobj.banner())
core.print_out(
efpobj.geometry_summary(units_to_bohr=constants.bohr2angstroms))
efpptc, efpcoords, efpopts = get_qm_atoms_opts(self.molecule())
efpobj.set_point_charges(efpptc, efpcoords)
efpobj.set_opts(efpopts, label='psi', append='psi')
efpobj.set_electron_density_field_fn(field_fn)
# Initilize all integratals and perform the first guess
if self.attempt_number_ == 1:
mints = core.MintsHelper(self.basisset())
if core.get_global_option('RELATIVISTIC') in ['X2C', 'DKH']:
mints.set_rel_basisset(self.get_basisset('BASIS_RELATIVISTIC'))
mints.one_electron_integrals()
self.initialize_jk(self.memory_jk_)
if self.V_potential():
self.V_potential().build_collocation_cache(
self.memory_collocation_)
core.timer_on("HF: Form core H")
self.form_H()
core.timer_off("HF: Form core H")
if efp_enabled:
# EFP: Add in permanent moment contribution and cache
core.timer_on("HF: Form Vefp")
verbose = core.get_option('SCF', "PRINT")
Vefp = modify_Fock_permanent(self.molecule(),
mints,
verbose=verbose - 1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
Horig = self.H().clone()
self.Horig = Horig
core.print_out(
" QM/EFP: iterating Total Energy including QM/EFP Induction\n"
)
core.timer_off("HF: Form Vefp")
core.timer_on("HF: Form S/X")
self.form_Shalf()
core.timer_off("HF: Form S/X")
core.timer_on("HF: Guess")
self.guess()
core.timer_off("HF: Guess")
else:
# We're reading the orbitals from the previous set of iterations.
self.form_D()
self.set_energies("Total Energy", self.compute_initial_E())
# turn off VV10 for iterations
if core.get_option(
'SCF', "DFT_VV10_POSTSCF") and self.functional().vv10_b() > 0.0:
core.print_out(" VV10: post-SCF option active \n \n")
self.functional().set_lock(False)
self.functional().set_do_vv10(False)
self.functional().set_lock(True)
def scf_iterate(self, e_conv=None, d_conv=None):
is_dfjk = core.get_global_option('SCF_TYPE').endswith('DF')
verbose = core.get_option('SCF', "PRINT")
reference = core.get_option('SCF', "REFERENCE")
# self.member_data_ signals are non-local, used internally by c-side fns
self.diis_enabled_ = self.validate_diis()
self.MOM_excited_ = _validate_MOM()
self.diis_start_ = core.get_option('SCF', 'DIIS_START')
damping_enabled = _validate_damping()
soscf_enabled = _validate_soscf()
frac_enabled = _validate_frac()
efp_enabled = hasattr(self.molecule(), 'EFP')
# SCF iterations!
SCFE_old = 0.0
Dnorm = 0.0
while True:
self.iteration_ += 1
diis_performed = False
soscf_performed = False
self.frac_performed_ = False
#self.MOM_performed_ = False # redundant from common_init()
self.save_density_and_energy()
if efp_enabled:
# EFP: Add efp contribution to Fock matrix
self.H().copy(self.Horig)
global mints_psi4_yo
mints_psi4_yo = core.MintsHelper(self.basisset())
Vefp = modify_Fock_induced(self.molecule().EFP,
mints_psi4_yo,
verbose=verbose - 1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
SCFE = 0.0
self.clear_external_potentials()
core.timer_on("HF: Form G")
self.form_G()
core.timer_off("HF: Form G")
incfock_performed = hasattr(
self.jk(), "do_incfock_iter") and self.jk().do_incfock_iter()
upcm = 0.0
if core.get_option('SCF', 'PCM'):
calc_type = core.PCM.CalcType.Total
if core.get_option("PCM", "PCM_SCF_TYPE") == "SEPARATE":
calc_type = core.PCM.CalcType.NucAndEle
Dt = self.Da().clone()
Dt.add(self.Db())
upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)
SCFE += upcm
self.push_back_external_potential(Vpcm)
self.set_variable("PCM POLARIZATION ENERGY", upcm) # P::e PCM
self.set_energies("PCM Polarization", upcm)
upe = 0.0
if core.get_option('SCF', 'PE'):
Dt = self.Da().clone()
Dt.add(self.Db())
upe, Vpe = self.pe_state.get_pe_contribution(Dt, elec_only=False)
SCFE += upe
self.push_back_external_potential(Vpe)
self.set_variable("PE ENERGY", upe) # P::e PE
self.set_energies("PE Energy", upe)
core.timer_on("HF: Form F")
# SAD: since we don't have orbitals yet, we might not be able
# to form the real Fock matrix. Instead, build an initial one
if (self.iteration_ == 0) and self.sad_:
self.form_initial_F()
else:
self.form_F()
core.timer_off("HF: Form F")
if verbose > 3:
self.Fa().print_out()
self.Fb().print_out()
SCFE += self.compute_E()
if efp_enabled:
global efp_Dt_psi4_yo
# EFP: Add efp contribution to energy
efp_Dt_psi4_yo = self.Da().clone()
efp_Dt_psi4_yo.add(self.Db())
SCFE += self.molecule().EFP.get_wavefunction_dependent_energy()
self.set_energies("Total Energy", SCFE)
core.set_variable("SCF ITERATION ENERGY", SCFE)
Ediff = SCFE - SCFE_old
SCFE_old = SCFE
status = []
# Check if we are doing SOSCF
if (soscf_enabled and (self.iteration_ >= 3) and
(Dnorm < core.get_option('SCF', 'SOSCF_START_CONVERGENCE'))):
Dnorm = self.compute_orbital_gradient(
False, core.get_option('SCF', 'DIIS_MAX_VECS'))
diis_performed = False
if self.functional().needs_xc():
base_name = "SOKS, nmicro="
else:
base_name = "SOSCF, nmicro="
if not _converged(Ediff, Dnorm, e_conv=e_conv, d_conv=d_conv):
nmicro = self.soscf_update(
core.get_option('SCF', 'SOSCF_CONV'),
core.get_option('SCF', 'SOSCF_MIN_ITER'),
core.get_option('SCF', 'SOSCF_MAX_ITER'),
core.get_option('SCF', 'SOSCF_PRINT'))
# if zero, the soscf call bounced for some reason
soscf_performed = (nmicro > 0)
if soscf_performed:
self.find_occupation()
status.append(base_name + str(nmicro))
else:
if verbose > 0:
core.print_out(
"Did not take a SOSCF step, using normal convergence methods\n"
)
else:
# need to ensure orthogonal orbitals and set epsilon
status.append(base_name + "conv")
core.timer_on("HF: Form C")
self.form_C()
core.timer_off("HF: Form C")
soscf_performed = True # Stops DIIS
if not soscf_performed:
# Normal convergence procedures if we do not do SOSCF
# SAD: form initial orbitals from the initial Fock matrix, and
# reset the occupations. The reset is necessary because SAD
# nalpha_ and nbeta_ are not guaranteed physical.
# From here on, the density matrices are correct.
if (self.iteration_ == 0) and self.sad_:
self.form_initial_C()
self.reset_occupation()
self.find_occupation()
else:
# Run DIIS
core.timer_on("HF: DIIS")
diis_performed = False
add_to_diis_subspace = self.diis_enabled_ and self.iteration_ >= self.diis_start_
Dnorm = self.compute_orbital_gradient(
add_to_diis_subspace,
core.get_option('SCF', 'DIIS_MAX_VECS'))
if add_to_diis_subspace:
for engine_used in self.diis(Dnorm):
status.append(engine_used)
core.timer_off("HF: DIIS")
if verbose > 4 and diis_performed:
core.print_out(" After DIIS:\n")
self.Fa().print_out()
self.Fb().print_out()
# frac, MOM invoked here from Wfn::HF::find_occupation
core.timer_on("HF: Form C")
level_shift = core.get_option("SCF", "LEVEL_SHIFT")
if level_shift > 0 and Dnorm > core.get_option(
'SCF', 'LEVEL_SHIFT_CUTOFF'):
status.append("SHIFT")
self.form_C(level_shift)
else:
self.form_C()
core.timer_off("HF: Form C")
if self.MOM_performed_:
status.append("MOM")
if self.frac_performed_:
status.append("FRAC")
if incfock_performed:
status.append("INCFOCK")
# Reset occupations if necessary
if (self.iteration_ == 0) and self.reset_occ_:
self.reset_occupation()
self.find_occupation()
# Form new density matrix
core.timer_on("HF: Form D")
self.form_D()
core.timer_off("HF: Form D")
self.set_variable("SCF ITERATION ENERGY", SCFE)
core.set_variable("SCF D NORM", Dnorm)
# After we've built the new D, damp the update
if (damping_enabled and self.iteration_ > 1
and Dnorm > core.get_option('SCF', 'DAMPING_CONVERGENCE')):
damping_percentage = core.get_option('SCF', "DAMPING_PERCENTAGE")
self.damping_update(damping_percentage * 0.01)
status.append("DAMP={}%".format(round(damping_percentage)))
if core.has_option_changed("SCF", "ORBITALS_WRITE"):
filename = core.get_option("SCF", "ORBITALS_WRITE")
self.to_file(filename)
if verbose > 3:
self.Ca().print_out()
self.Cb().print_out()
self.Da().print_out()
self.Db().print_out()
# Print out the iteration
core.print_out(
" @%s%s iter %3s: %20.14f %12.5e %-11.5e %s\n" %
("DF-" if is_dfjk else "", reference, "SAD" if
((self.iteration_ == 0) and self.sad_) else self.iteration_, SCFE,
Ediff, Dnorm, '/'.join(status)))
# if a an excited MOM is requested but not started, don't stop yet
# Note that MOM_performed_ just checks initialization, and our convergence measures used the pre-MOM orbitals
if self.MOM_excited_ and ((not self.MOM_performed_) or self.iteration_
== core.get_option('SCF', "MOM_START")):
continue
# if a fractional occupation is requested but not started, don't stop yet
if frac_enabled and not self.frac_performed_:
continue
# Call any postiteration callbacks
if not ((self.iteration_ == 0) and self.sad_) and _converged(
Ediff, Dnorm, e_conv=e_conv, d_conv=d_conv):
break
if self.iteration_ >= core.get_option('SCF', 'MAXITER'):
raise SCFConvergenceError("""SCF iterations""", self.iteration_,
self, Ediff, Dnorm)
def scf_initialize(self):
"""Specialized initialization, compute integrals and does everything to prepare for iterations"""
# Figure out memory distributions
# Get memory in terms of doubles
total_memory = (core.get_memory() /
8) * core.get_global_option("SCF_MEM_SAFETY_FACTOR")
# Figure out how large the DFT collocation matrices are
vbase = self.V_potential()
if vbase:
collocation_size = vbase.grid().collocation_size()
if vbase.functional().ansatz() == 1:
collocation_size *= 4 # First derivs
elif vbase.functional().ansatz() == 2:
collocation_size *= 10 # Second derivs
else:
collocation_size = 0
# Change allocation for collocation matrices based on DFT type
jk = _build_jk(self, total_memory)
jk_size = jk.memory_estimate()
# Give remaining to collocation
if total_memory > jk_size:
collocation_memory = total_memory - jk_size
# Give up to 10% to collocation
elif (total_memory * 0.1) > collocation_size:
collocation_memory = collocation_size
else:
collocation_memory = total_memory * 0.1
if collocation_memory > collocation_size:
collocation_memory = collocation_size
# Set constants
self.iteration_ = 0
self.memory_jk_ = int(total_memory - collocation_memory)
self.memory_collocation_ = int(collocation_memory)
if self.get_print():
core.print_out(" ==> Integral Setup <==\n\n")
# Initialize EFP
efp_enabled = hasattr(self.molecule(), 'EFP')
if efp_enabled:
# EFP: Set QM system, options, and callback. Display efp geom in [A]
efpobj = self.molecule().EFP
core.print_out(efpobj.banner())
core.print_out(
efpobj.geometry_summary(units_to_bohr=constants.bohr2angstroms))
efpptc, efpcoords, efpopts = get_qm_atoms_opts(self.molecule())
efpobj.set_point_charges(efpptc, efpcoords)
efpobj.set_opts(efpopts, label='psi', append='psi')
efpobj.set_electron_density_field_fn(efp_field_fn)
# Initialize all integrals and perform the first guess
if self.attempt_number_ == 1:
mints = core.MintsHelper(self.basisset())
self.initialize_jk(self.memory_jk_, jk=jk)
if self.V_potential():
self.V_potential().build_collocation_cache(
self.memory_collocation_)
core.timer_on("HF: Form core H")
self.form_H()
core.timer_off("HF: Form core H")
if efp_enabled:
# EFP: Add in permanent moment contribution and cache
core.timer_on("HF: Form Vefp")
verbose = core.get_option('SCF', "PRINT")
Vefp = modify_Fock_permanent(self.molecule(),
mints,
verbose=verbose - 1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
Horig = self.H().clone()
self.Horig = Horig
core.print_out(
" QM/EFP: iterating Total Energy including QM/EFP Induction\n"
)
core.timer_off("HF: Form Vefp")
core.timer_on("HF: Form S/X")
self.form_Shalf()
core.timer_off("HF: Form S/X")
core.print_out("\n ==> Pre-Iterations <==\n\n")
core.timer_on("HF: Guess")
self.guess()
core.timer_off("HF: Guess")
# Print out initial docc/socc/etc data
if self.get_print():
lack_occupancy = core.get_local_option('SCF', 'GUESS') in ['SAD']
if core.get_global_option('GUESS') in ['SAD']:
lack_occupancy = core.get_local_option('SCF',
'GUESS') in ['AUTO']
self.print_preiterations(small=lack_occupancy)
else:
self.print_preiterations(small=lack_occupancy)
else:
# We're reading the orbitals from the previous set of iterations.
self.form_D()
self.set_energies("Total Energy", self.compute_initial_E())
# turn off VV10 for iterations
if core.get_option(
'SCF', "DFT_VV10_POSTSCF") and self.functional().vv10_b() > 0.0:
core.print_out(" VV10: post-SCF option active \n \n")
self.functional().set_lock(False)
self.functional().set_do_vv10(False)
self.functional().set_lock(True)
# Print iteration header
is_dfjk = core.get_global_option('SCF_TYPE').endswith('DF')
diis_rms = core.get_option('SCF', 'DIIS_RMS_ERROR')
core.print_out(" ==> Iterations <==\n\n")
core.print_out(
"%s Total Energy Delta E %s |[F,P]|\n\n"
% (" " if is_dfjk else "", "RMS" if diis_rms else "MAX"))
def fisapt_compute_energy(self, external_potentials=None):
"""Computes the FSAPT energy. FISAPT::compute_energy"""
# => Header <=
self.print_header()
# => Zero-th Order Wavefunction <=
core.timer_on("FISAPT: Setup")
self.localize()
self.partition()
self.overlap()
self.kinetic()
self.nuclear()
self.coulomb()
core.timer_off("FISAPT: Setup")
core.timer_on("FISAPT: Monomer SCF")
self.scf()
core.timer_off("FISAPT: Monomer SCF")
self.freeze_core()
self.unify()
core.timer_on("FISAPT: Subsys E")
self.dHF()
core.timer_off("FISAPT: Subsys E")
# => SAPT0 <=
core.timer_on("FISAPT:SAPT:elst")
self.elst()
core.timer_off("FISAPT:SAPT:elst")
core.timer_on("FISAPT:SAPT:exch")
self.exch()
core.timer_off("FISAPT:SAPT:exch")
core.timer_on("FISAPT:SAPT:ind")
self.ind()
core.timer_off("FISAPT:SAPT:ind")
if not core.get_option("FISAPT", "FISAPT_DO_FSAPT"):
core.timer_on("FISAPT:SAPT:disp")
self.disp(
self.matrices(), self.vectors(), True
) # Expensive, only do if needed # unteseted translation of below
# self.disp(matrices_, vectors_, true) # Expensive, only do if needed
core.timer_off("FISAPT:SAPT:disp")
# => F-SAPT0 <=
if core.get_option("FISAPT", "FISAPT_DO_FSAPT"):
core.timer_on("FISAPT:FSAPT:loc")
self.flocalize()
core.timer_off("FISAPT:FSAPT:loc")
core.timer_on("FISAPT:FSAPT:elst")
self.felst()
core.timer_off("FISAPT:FSAPT:elst")
core.timer_on("FISAPT:FSAPT:exch")
self.fexch()
core.timer_off("FISAPT:FSAPT:exch")
core.timer_on("FISAPT:FSAPT:ind")
self.find()
core.timer_off("FISAPT:FSAPT:ind")
if core.get_option("FISAPT", "FISAPT_DO_FSAPT_DISP"):
core.timer_on("FISAPT:FSAPT:disp")
self.fdisp()
core.timer_off("FISAPT:FSAPT:disp")
#else:
# # Build Empirical Dispersion
# dashD = empirical_dispersion.EmpiricalDispersion(name_hint='SAPT0-D3M')
# dashD.print_out()
# # Compute -D
# Edisp = dashD.compute_energy(core.get_active_molecule())
# core.set_variable('{} DISPERSION CORRECTION ENERGY'.format(dashD.fctldash), Edisp) # Printing
# text = []
# text.append(" => {}: Empirical Dispersion <=".format(dashD.fctldash.upper()))
# text.append(" ")
# text.append(dashD.description)
# text.append(dashD.dashlevel_citation.rstrip())
# text.append("\n Empirical Dispersion Energy [Eh] = {:24.16f}\n".format(Edisp))
# text.append('\n')
# core.print_out('\n'.join(text))
self.fdrop(external_potentials)
# => Scalar-Field Analysis <=
if core.get_option("FISAPT", "FISAPT_DO_PLOT"):
core.timer_on("FISAPT:FSAPT:cubeplot")
self.plot()
core.timer_off("FISAPT:FSAPT:cubeplot")
# => Summary <=
self.print_trailer()
def fisapt_compute_energy(self):
"""Computes the FSAPT energy. FISAPT::compute_energy"""
# => Header <=
self.print_header()
# => Zero-th Order Wavefunction <=
core.timer_on("FISAPT: Setup")
self.localize()
self.partition()
self.overlap()
self.kinetic()
self.nuclear()
self.coulomb()
core.timer_off("FISAPT: Setup")
core.timer_on("FISAPT: Monomer SCF")
self.scf()
core.timer_off("FISAPT: Monomer SCF")
self.freeze_core()
self.unify()
core.timer_on("FISAPT: Subsys E")
self.dHF()
core.timer_off("FISAPT: Subsys E")
# => SAPT0 <=
core.timer_on("FISAPT:SAPT:elst")
self.elst()
core.timer_off("FISAPT:SAPT:elst")
core.timer_on("FISAPT:SAPT:exch")
self.exch()
core.timer_off("FISAPT:SAPT:exch")
core.timer_on("FISAPT:SAPT:ind")
self.ind()
core.timer_off("FISAPT:SAPT:ind")
if not core.get_option("FISAPT", "FISAPT_DO_FSAPT"):
core.timer_on("FISAPT:SAPT:disp")
self.disp(matrices_, vectors_, true) # Expensive, only do if needed
core.timer_off("FISAPT:SAPT:disp")
# => F-SAPT0 <=
if core.get_option("FISAPT", "FISAPT_DO_FSAPT"):
core.timer_on("FISAPT:FSAPT:loc")
self.flocalize()
core.timer_off("FISAPT:FSAPT:loc")
core.timer_on("FISAPT:FSAPT:elst")
self.felst()
core.timer_off("FISAPT:FSAPT:elst")
core.timer_on("FISAPT:FSAPT:exch")
self.fexch()
core.timer_off("FISAPT:FSAPT:exch")
core.timer_on("FISAPT:FSAPT:ind")
self.find()
core.timer_off("FISAPT:FSAPT:ind")
core.timer_on("FISAPT:FSAPT:disp")
self.fdisp()
core.timer_off("FISAPT:FSAPT:disp")
self.fdrop()
# => Scalar-Field Analysis <=
if core.get_option("FISAPT", "FISAPT_DO_PLOT"):
core.timer_on("FISAPT:FSAPT:cubeplot")
self.plot()
core.timer_off("FISAPT:FSAPT:cubeplot")
# => Summary <=
self.print_trailer()
def scf_iterate(self, e_conv=None, d_conv=None):
is_dfjk = core.get_global_option('SCF_TYPE').endswith('DF')
verbose = core.get_option('SCF', "PRINT")
reference = core.get_option('SCF', "REFERENCE")
# self.member_data_ signals are non-local, used internally by c-side fns
self.diis_enabled_ = _validate_diis()
self.MOM_excited_ = _validate_MOM()
self.diis_start_ = core.get_option('SCF', 'DIIS_START')
damping_enabled = _validate_damping()
soscf_enabled = _validate_soscf()
frac_enabled = _validate_frac()
efp_enabled = hasattr(self.molecule(), 'EFP')
if self.iteration_ < 2:
core.print_out(" ==> Iterations <==\n\n")
core.print_out("%s Total Energy Delta E RMS |[F,P]|\n\n" % (" "
if is_dfjk else ""))
# SCF iterations!
SCFE_old = 0.0
SCFE = 0.0
Drms = 0.0
while True:
self.iteration_ += 1
diis_performed = False
soscf_performed = False
self.frac_performed_ = False
#self.MOM_performed_ = False # redundant from common_init()
self.save_density_and_energy()
if efp_enabled:
# EFP: Add efp contribution to Fock matrix
self.H().copy(self.Horig)
global mints
mints = core.MintsHelper(self.basisset())
Vefp = modify_Fock_induced(self.molecule().EFP, mints, verbose=verbose-1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
SCFE = 0.0
self.clear_external_potentials()
core.timer_on("HF: Form G")
self.form_G()
core.timer_off("HF: Form G")
# reset fractional SAD occupation
if (self.iteration_ == 0) and self.reset_occ_:
self.reset_occupation()
upcm = 0.0
if core.get_option('SCF', 'PCM'):
calc_type = core.PCM.CalcType.Total
if core.get_option("PCM", "PCM_SCF_TYPE") == "SEPARATE":
calc_type = core.PCM.CalcType.NucAndEle
Dt = self.Da().clone()
Dt.add(self.Db())
upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)
SCFE += upcm
self.push_back_external_potential(Vpcm)
self.set_variable("PCM POLARIZATION ENERGY", upcm)
self.set_energies("PCM Polarization", upcm)
core.timer_on("HF: Form F")
self.form_F()
core.timer_off("HF: Form F")
if verbose > 3:
self.Fa().print_out()
self.Fb().print_out()
SCFE += self.compute_E()
if efp_enabled:
global efp_Dt
# EFP: Add efp contribution to energy
efp_Dt = self.Da().clone()
efp_Dt.add(self.Db())
SCFE += self.molecule().EFP.get_wavefunction_dependent_energy()
self.set_energies("Total Energy", SCFE)
Ediff = SCFE - SCFE_old
SCFE_old = SCFE
status = []
# We either do SOSCF or DIIS
if (soscf_enabled and (self.iteration_ > 3) and (Drms < core.get_option('SCF', 'SOSCF_START_CONVERGENCE'))):
Drms = self.compute_orbital_gradient(False, core.get_option('SCF', 'DIIS_MAX_VECS'))
diis_performed = False
if self.functional().needs_xc():
base_name = "SOKS, nmicro="
else:
base_name = "SOSCF, nmicro="
if not _converged(Ediff, Drms, e_conv=e_conv, d_conv=d_conv):
nmicro = self.soscf_update(
core.get_option('SCF', 'SOSCF_CONV'),
core.get_option('SCF', 'SOSCF_MIN_ITER'),
core.get_option('SCF', 'SOSCF_MAX_ITER'), core.get_option('SCF', 'SOSCF_PRINT'))
if nmicro > 0:
# if zero, the soscf call bounced for some reason
self.find_occupation()
status.append(base_name + str(nmicro))
soscf_performed = True # Stops DIIS
else:
if verbose > 0:
core.print_out("Did not take a SOSCF step, using normal convergence methods\n")
soscf_performed = False # Back to DIIS
else:
# need to ensure orthogonal orbitals and set epsilon
status.append(base_name + "conv")
core.timer_on("HF: Form C")
self.form_C()
core.timer_off("HF: Form C")
soscf_performed = True # Stops DIIS
if not soscf_performed:
# Normal convergence procedures if we do not do SOSCF
core.timer_on("HF: DIIS")
diis_performed = False
add_to_diis_subspace = False
if self.diis_enabled_ and self.iteration_ >= self.diis_start_:
add_to_diis_subspace = True
Drms = self.compute_orbital_gradient(add_to_diis_subspace, core.get_option('SCF', 'DIIS_MAX_VECS'))
if (self.diis_enabled_
and self.iteration_ >= self.diis_start_ + core.get_option('SCF', 'DIIS_MIN_VECS') - 1):
diis_performed = self.diis()
if diis_performed:
status.append("DIIS")
core.timer_off("HF: DIIS")
if verbose > 4 and diis_performed:
core.print_out(" After DIIS:\n")
self.Fa().print_out()
self.Fb().print_out()
# frac, MOM invoked here from Wfn::HF::find_occupation
core.timer_on("HF: Form C")
self.form_C()
core.timer_off("HF: Form C")
if self.MOM_performed_:
status.append("MOM")
if self.frac_performed_:
status.append("FRAC")
core.timer_on("HF: Form D")
self.form_D()
core.timer_off("HF: Form D")
core.set_variable("SCF ITERATION ENERGY", SCFE)
# After we've built the new D, damp the update
if (damping_enabled and self.iteration_ > 1 and Drms > core.get_option('SCF', 'DAMPING_CONVERGENCE')):
damping_percentage = core.get_option('SCF', "DAMPING_PERCENTAGE")
self.damping_update(damping_percentage * 0.01)
status.append("DAMP={}%".format(round(damping_percentage)))
if verbose > 3:
self.Ca().print_out()
self.Cb().print_out()
self.Da().print_out()
self.Db().print_out()
# Print out the iteration
core.print_out(" @%s%s iter %3d: %20.14f %12.5e %-11.5e %s\n" %
("DF-" if is_dfjk else "", reference, self.iteration_, SCFE, Ediff, Drms, '/'.join(status)))
# if a an excited MOM is requested but not started, don't stop yet
if self.MOM_excited_ and not self.MOM_performed_:
continue
# if a fractional occupation is requested but not started, don't stop yet
if frac_enabled and not self.frac_performed_:
continue
# Call any postiteration callbacks
if _converged(Ediff, Drms, e_conv=e_conv, d_conv=d_conv):
break
if self.iteration_ >= core.get_option('SCF', 'MAXITER'):
raise ConvergenceError("""SCF iterations""", self.iteration_)
def run_sapt_dft(name, **kwargs):
optstash = p4util.OptionsState(['SCF_TYPE'], ['SCF', 'REFERENCE'], ['SCF', 'DFT_GRAC_SHIFT'],
['SCF', 'SAVE_JK'])
core.tstart()
# Alter default algorithm
if not core.has_global_option_changed('SCF_TYPE'):
core.set_global_option('SCF_TYPE', 'DF')
core.prepare_options_for_module("SAPT")
# Get the molecule of interest
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
sapt_dimer = kwargs.pop('molecule', core.get_active_molecule())
else:
core.print_out('Warning! SAPT argument "ref_wfn" is only able to use molecule information.')
sapt_dimer = ref_wfn.molecule()
sapt_dimer, monomerA, monomerB = proc_util.prepare_sapt_molecule(sapt_dimer, "dimer")
# Grab overall settings
mon_a_shift = core.get_option("SAPT", "SAPT_DFT_GRAC_SHIFT_A")
mon_b_shift = core.get_option("SAPT", "SAPT_DFT_GRAC_SHIFT_B")
do_delta_hf = core.get_option("SAPT", "SAPT_DFT_DO_DHF")
sapt_dft_functional = core.get_option("SAPT", "SAPT_DFT_FUNCTIONAL")
# Print out the title and some information
core.print_out("\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out(" " + "SAPT(DFT) Procedure".center(58) + "\n")
core.print_out("\n")
core.print_out(" " + "by Daniel G. A. Smith".center(58) + "\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out("\n")
core.print_out(" !!! WARNING: SAPT(DFT) capability is in beta. Please use with caution. !!!\n\n")
core.print_out(" ==> Algorithm <==\n\n")
core.print_out(" SAPT DFT Functional %12s\n" % str(sapt_dft_functional))
core.print_out(" Monomer A GRAC Shift %12.6f\n" % mon_a_shift)
core.print_out(" Monomer B GRAC Shift %12.6f\n" % mon_b_shift)
core.print_out(" Delta HF %12s\n" % ("True" if do_delta_hf else "False"))
core.print_out(" JK Algorithm %12s\n" % core.get_global_option("SCF_TYPE"))
core.print_out("\n")
core.print_out(" Required computations:\n")
if (do_delta_hf):
core.print_out(" HF (Dimer)\n")
core.print_out(" HF (Monomer A)\n")
core.print_out(" HF (Monomer B)\n")
core.print_out(" DFT (Monomer A)\n")
core.print_out(" DFT (Monomer B)\n")
core.print_out("\n")
if (sapt_dft_functional != "HF") and ((mon_a_shift == 0.0) or (mon_b_shift == 0.0)):
raise ValidationError('SAPT(DFT): must set both "SAPT_DFT_GRAC_SHIFT_A" and "B".')
if (core.get_option('SCF', 'REFERENCE') != 'RHF'):
raise ValidationError('SAPT(DFT) currently only supports restricted references.')
core.IO.set_default_namespace('dimer')
data = {}
if (core.get_global_option('SCF_TYPE') == 'DF'):
# core.set_global_option('DF_INTS_IO', 'LOAD')
core.set_global_option('DF_INTS_IO', 'SAVE')
# # Compute dimer wavefunction
hf_wfn_dimer = None
if do_delta_hf:
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.set_global_option('DF_INTS_IO', 'SAVE')
core.timer_on("SAPT(DFT): Dimer SCF")
hf_data = {}
hf_wfn_dimer = scf_helper("SCF", molecule=sapt_dimer, banner="SAPT(DFT): delta HF Dimer", **kwargs)
hf_data["HF DIMER"] = core.get_variable("CURRENT ENERGY")
core.timer_off("SAPT(DFT): Dimer SCF")
core.timer_on("SAPT(DFT): Monomer A SCF")
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'dimer', 'monomerA')
hf_wfn_A = scf_helper("SCF", molecule=monomerA, banner="SAPT(DFT): delta HF Monomer A", **kwargs)
hf_data["HF MONOMER A"] = core.get_variable("CURRENT ENERGY")
core.timer_off("SAPT(DFT): Monomer A SCF")
core.timer_on("SAPT(DFT): Monomer B SCF")
core.set_global_option("SAVE_JK", True)
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'monomerA', 'monomerB')
hf_wfn_B = scf_helper("SCF", molecule=monomerB, banner="SAPT(DFT): delta HF Monomer B", **kwargs)
hf_data["HF MONOMER B"] = core.get_variable("CURRENT ENERGY")
core.set_global_option("SAVE_JK", False)
core.timer_off("SAPT(DFT): Monomer B SCF")
# Grab JK object and set to A (so we do not save many JK objects)
sapt_jk = hf_wfn_B.jk()
hf_wfn_A.set_jk(sapt_jk)
core.set_global_option("SAVE_JK", False)
# Move it back to monomer A
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'monomerB', 'dimer')
core.print_out("\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out(" " + "SAPT(DFT): delta HF Segment".center(58) + "\n")
core.print_out("\n")
core.print_out(" " + "by Daniel G. A. Smith and Rob Parrish".center(58) + "\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out("\n")
# Build cache
hf_cache = sapt_jk_terms.build_sapt_jk_cache(hf_wfn_A, hf_wfn_B, sapt_jk, True)
# Electrostatics
core.timer_on("SAPT(DFT):SAPT:elst")
elst = sapt_jk_terms.electrostatics(hf_cache, True)
hf_data.update(elst)
core.timer_off("SAPT(DFT):SAPT:elst")
# Exchange
core.timer_on("SAPT(DFT):SAPT:exch")
exch = sapt_jk_terms.exchange(hf_cache, sapt_jk, True)
hf_data.update(exch)
core.timer_off("SAPT(DFT):SAPT:exch")
# Induction
core.timer_on("SAPT(DFT):SAPT:ind")
ind = sapt_jk_terms.induction(
hf_cache,
sapt_jk,
True,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT", "D_CONVERGENCE"),
Sinf=core.get_option("SAPT", "DO_IND_EXCH_SINF"))
hf_data.update(ind)
core.timer_off("SAPT(DFT):SAPT:ind")
dhf_value = hf_data["HF DIMER"] - hf_data["HF MONOMER A"] - hf_data["HF MONOMER B"]
core.print_out("\n")
core.print_out(print_sapt_hf_summary(hf_data, "SAPT(HF)", delta_hf=dhf_value))
data["Delta HF Correction"] = core.get_variable("SAPT(DFT) Delta HF")
sapt_jk.finalize()
del hf_wfn_A, hf_wfn_B, sapt_jk
if hf_wfn_dimer is None:
dimer_wfn = core.Wavefunction.build(sapt_dimer, core.get_global_option("BASIS"))
else:
dimer_wfn = hf_wfn_dimer
# Set the primary functional
core.set_local_option('SCF', 'REFERENCE', 'RKS')
# Compute Monomer A wavefunction
core.timer_on("SAPT(DFT): Monomer A DFT")
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'dimer', 'monomerA')
if mon_a_shift:
core.set_global_option("DFT_GRAC_SHIFT", mon_a_shift)
core.IO.set_default_namespace('monomerA')
wfn_A = scf_helper(
sapt_dft_functional, post_scf=False, molecule=monomerA, banner="SAPT(DFT): DFT Monomer A", **kwargs)
data["DFT MONOMERA"] = core.get_variable("CURRENT ENERGY")
core.set_global_option("DFT_GRAC_SHIFT", 0.0)
core.timer_off("SAPT(DFT): Monomer A DFT")
# Compute Monomer B wavefunction
core.timer_on("SAPT(DFT): Monomer B DFT")
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.IO.change_file_namespace(97, 'monomerA', 'monomerB')
if mon_b_shift:
core.set_global_option("DFT_GRAC_SHIFT", mon_b_shift)
core.set_global_option("SAVE_JK", True)
core.IO.set_default_namespace('monomerB')
wfn_B = scf_helper(
sapt_dft_functional, post_scf=False, molecule=monomerB, banner="SAPT(DFT): DFT Monomer B", **kwargs)
data["DFT MONOMERB"] = core.get_variable("CURRENT ENERGY")
# Save JK object
sapt_jk = wfn_B.jk()
wfn_A.set_jk(sapt_jk)
core.set_global_option("SAVE_JK", False)
core.set_global_option("DFT_GRAC_SHIFT", 0.0)
core.timer_off("SAPT(DFT): Monomer B DFT")
# Write out header
scf_alg = core.get_global_option("SCF_TYPE")
sapt_dft_header(sapt_dft_functional, mon_a_shift, mon_b_shift, bool(do_delta_hf), scf_alg)
# Call SAPT(DFT)
sapt_jk = wfn_B.jk()
sapt_dft(dimer_wfn, wfn_A, wfn_B, sapt_jk=sapt_jk, data=data, print_header=False)
# Copy data back into globals
for k, v in data.items():
core.set_variable(k, v)
core.tstop()
return dimer_wfn
def sapt_dft(dimer_wfn, wfn_A, wfn_B, sapt_jk=None, sapt_jk_B=None, data=None, print_header=True, cleanup_jk=True):
"""
The primary SAPT(DFT) algorithm to compute the interaction energy once the wavefunctions have been built.
Example
-------
dimer = psi4.geometry('''
Ne
--
Ar 1 6.5
units bohr
''')
psi4.set_options({"BASIS": "aug-cc-pVDZ"})
# Prepare the fragments
sapt_dimer, monomerA, monomerB = psi4.proc_util.prepare_sapt_molecule(sapt_dimer, "dimer")
# Run the first monomer
set DFT_GRAC_SHIFT 0.203293
wfnA, energyA = psi4.energy("PBE0", monomer=monomerA, return_wfn=True)
# Run the second monomer
set DFT_GRAC_SHIFT 0.138264
wfnB, energyB = psi4.energy("PBE0", monomer=monomerB, return_wfn=True)
# Build the dimer wavefunction
wfnD = psi4.core.Wavefunction.build(sapt_dimer)
# Compute SAPT(DFT) from the provided wavefunctions
data = psi4.procrouting.sapt.sapt_dft(wfnD, wfnA, wfnB)
"""
# Handle the input options
core.timer_on("SAPT(DFT):SAPT(DFT):JK")
if print_header:
sapt_dft_header()
if sapt_jk is None:
core.print_out("\n => Building SAPT JK object <= \n\n")
sapt_jk = core.JK.build(dimer_wfn.basisset())
sapt_jk.set_do_J(True)
sapt_jk.set_do_K(True)
if wfn_A.functional().is_x_lrc():
sapt_jk.set_do_wK(True);
sapt_jk.set_omega(wfn_A.functional().x_omega());
sapt_jk.initialize()
sapt_jk.print_header()
if wfn_B.functional().is_x_lrc() and (wfn_A.functional().x_omega() != wfn_B.functional().x_omega()):
core.print_out(" => Monomer B: Building SAPT JK object <= \n\n")
core.print_out(" Reason: MonomerA Omega != MonomerB Omega\n\n")
sapt_jk_B = core.JK.build(dimer_wfn.basisset())
sapt_jk_B.set_do_J(True)
sapt_jk_B.set_do_K(True)
sapt_jk_B.set_do_wK(True);
sapt_jk_B.set_omega(wfn_B.functional().x_omega());
sapt_jk_B.initialize()
sapt_jk_B.print_header()
else:
sapt_jk.set_do_K(True)
if data is None:
data = {}
# Build SAPT cache
cache = sapt_jk_terms.build_sapt_jk_cache(wfn_A, wfn_B, sapt_jk, True)
core.timer_off("SAPT(DFT):SAPT(DFT):JK")
# Electrostatics
core.timer_on("SAPT(DFT):SAPT(DFT):elst")
elst = sapt_jk_terms.electrostatics(cache, True)
data.update(elst)
core.timer_off("SAPT(DFT):SAPT(DFT):elst")
# Exchange
core.timer_on("SAPT(DFT):SAPT(DFT):exch")
exch = sapt_jk_terms.exchange(cache, sapt_jk, True)
data.update(exch)
core.timer_off("SAPT(DFT):SAPT(DFT):exch")
# Induction
core.timer_on("SAPT(DFT):SAPT(DFT):ind")
ind = sapt_jk_terms.induction(
cache,
sapt_jk,
True,
sapt_jk_B=sapt_jk_B,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT", "D_CONVERGENCE"),
Sinf=core.get_option("SAPT", "DO_IND_EXCH_SINF"))
data.update(ind)
core.timer_off("SAPT(DFT):SAPT(DFT):ind")
# Blow away JK object before doing MP2 for memory considerations
if cleanup_jk:
sapt_jk.finalize()
# Dispersion
core.timer_on("SAPT(DFT):SAPT(DFT):disp")
primary_basis = wfn_A.basisset()
core.print_out("\n")
aux_basis = core.BasisSet.build(dimer_wfn.molecule(), "DF_BASIS_MP2",
core.get_option("DFMP2", "DF_BASIS_MP2"), "RIFIT", core.get_global_option('BASIS'))
fdds_disp = sapt_mp2_terms.df_fdds_dispersion(primary_basis, aux_basis, cache)
data.update(fdds_disp)
if core.get_option("SAPT", "SAPT_DFT_MP2_DISP_ALG") == "FISAPT":
mp2_disp = sapt_mp2_terms.df_mp2_fisapt_dispersion(wfn_A, primary_basis, aux_basis, cache, do_print=True)
else:
mp2_disp = sapt_mp2_terms.df_mp2_sapt_dispersion(
dimer_wfn, wfn_A, wfn_B, primary_basis, aux_basis, cache, do_print=True)
data.update(mp2_disp)
core.timer_off("SAPT(DFT):SAPT(DFT):disp")
# Print out final data
core.print_out("\n")
core.print_out(print_sapt_dft_summary(data, "SAPT(DFT)"))
return data
def fisapt_compute_energy(self):
"""Computes the FSAPT energy. FISAPT::compute_energy"""
# => Header <=
self.print_header()
# => Zero-th Order Wavefunction <=
core.timer_on("FISAPT: Setup")
self.localize()
self.partition()
self.overlap()
self.kinetic()
self.nuclear()
self.coulomb()
core.timer_off("FISAPT: Setup")
core.timer_on("FISAPT: Monomer SCF")
self.scf()
core.timer_off("FISAPT: Monomer SCF")
self.freeze_core()
self.unify()
core.timer_on("FISAPT: Subsys E")
self.dHF()
core.timer_off("FISAPT: Subsys E")
# => SAPT0 <=
core.timer_on("FISAPT:SAPT:elst")
self.elst()
core.timer_off("FISAPT:SAPT:elst")
core.timer_on("FISAPT:SAPT:exch")
self.exch()
core.timer_off("FISAPT:SAPT:exch")
core.timer_on("FISAPT:SAPT:ind")
self.ind()
core.timer_off("FISAPT:SAPT:ind")
if not core.get_option("FISAPT", "FISAPT_DO_FSAPT"):
core.timer_on("FISAPT:SAPT:disp")
self.disp(matrices_, vectors_, true) # Expensive, only do if needed
core.timer_off("FISAPT:SAPT:disp")
# => F-SAPT0 <=
if core.get_option("FISAPT", "FISAPT_DO_FSAPT"):
core.timer_on("FISAPT:FSAPT:loc")
self.flocalize()
core.timer_off("FISAPT:FSAPT:loc")
core.timer_on("FISAPT:FSAPT:elst")
self.felst()
core.timer_off("FISAPT:FSAPT:elst")
core.timer_on("FISAPT:FSAPT:exch")
self.fexch()
core.timer_off("FISAPT:FSAPT:exch")
core.timer_on("FISAPT:FSAPT:ind")
self.find()
core.timer_off("FISAPT:FSAPT:ind")
core.timer_on("FISAPT:FSAPT:disp")
self.fdisp()
core.timer_off("FISAPT:FSAPT:disp")
self.fdrop()
# => Scalar-Field Analysis <=
if core.get_option("FISAPT", "FISAPT_DO_PLOT"):
core.timer_on("FISAPT:FSAPT:cubeplot")
self.plot()
core.timer_off("FISAPT:FSAPT:cubeplot")
# => Summary <=
self.print_trailer()
def scf_initialize(self):
"""Specialized initialization, compute integrals and does everything to prepare for iterations"""
# Figure out memory distributions
# Get memory in terms of doubles
total_memory = (core.get_memory() / 8) * core.get_global_option("SCF_MEM_SAFETY_FACTOR")
# Figure out how large the DFT collocation matrices are
vbase = self.V_potential()
if vbase:
collocation_size = vbase.grid().collocation_size()
if vbase.functional().ansatz() == 1:
collocation_size *= 4 # First derivs
elif vbase.functional().ansatz() == 2:
collocation_size *= 10 # Second derivs
else:
collocation_size = 0
# Change allocation for collocation matrices based on DFT type
jk = _build_jk(self, total_memory)
jk_size = jk.memory_estimate()
# Give remaining to collocation
if total_memory > jk_size:
collocation_memory = total_memory - jk_size
# Give up to 10% to collocation
elif (total_memory * 0.1) > collocation_size:
collocation_memory = collocation_size
else:
collocation_memory = total_memory * 0.1
if collocation_memory > collocation_size:
collocation_memory = collocation_size
# Set constants
self.iteration_ = 0
self.memory_jk_ = int(total_memory - collocation_memory)
self.memory_collocation_ = int(collocation_memory)
# Print out initial docc/socc/etc data
if self.get_print():
core.print_out(" ==> Pre-Iterations <==\n\n")
self.print_preiterations()
if self.get_print():
core.print_out(" ==> Integral Setup <==\n\n")
# Initialize EFP
efp_enabled = hasattr(self.molecule(), 'EFP')
if efp_enabled:
# EFP: Set QM system, options, and callback. Display efp geom in [A]
efpobj = self.molecule().EFP
core.print_out(efpobj.banner())
core.print_out(efpobj.geometry_summary(units_to_bohr=constants.bohr2angstroms))
efpptc, efpcoords, efpopts = get_qm_atoms_opts(self.molecule())
efpobj.set_point_charges(efpptc, efpcoords)
efpobj.set_opts(efpopts, label='psi', append='psi')
efpobj.set_electron_density_field_fn(field_fn)
# Initilize all integratals and perform the first guess
if self.attempt_number_ == 1:
mints = core.MintsHelper(self.basisset())
if core.get_global_option('RELATIVISTIC') in ['X2C', 'DKH']:
mints.set_rel_basisset(self.get_basisset('BASIS_RELATIVISTIC'))
mints.one_electron_integrals()
self.initialize_jk(self.memory_jk_, jk=jk)
if self.V_potential():
self.V_potential().build_collocation_cache(self.memory_collocation_)
core.timer_on("HF: Form core H")
self.form_H()
core.timer_off("HF: Form core H")
if efp_enabled:
# EFP: Add in permanent moment contribution and cache
core.timer_on("HF: Form Vefp")
verbose = core.get_option('SCF', "PRINT")
Vefp = modify_Fock_permanent(self.molecule(), mints, verbose=verbose-1)
Vefp = core.Matrix.from_array(Vefp)
self.H().add(Vefp)
Horig = self.H().clone()
self.Horig = Horig
core.print_out(" QM/EFP: iterating Total Energy including QM/EFP Induction\n")
core.timer_off("HF: Form Vefp")
core.timer_on("HF: Form S/X")
self.form_Shalf()
core.timer_off("HF: Form S/X")
core.timer_on("HF: Guess")
self.guess()
core.timer_off("HF: Guess")
else:
# We're reading the orbitals from the previous set of iterations.
self.form_D()
self.set_energies("Total Energy", self.compute_initial_E())
# turn off VV10 for iterations
if core.get_option('SCF', "DFT_VV10_POSTSCF") and self.functional().vv10_b() > 0.0:
core.print_out(" VV10: post-SCF option active \n \n")
self.functional().set_lock(False)
self.functional().set_do_vv10(False)
self.functional().set_lock(True)