def run_espx():
core.tstart()
p4util.banner('ESPX')
dimer_basis = ddhigh.basisset()
aux_basis = core.BasisSet.build(molecule, "DF_BASIS_SCF",
HIGH + '-JKFIT', "JKFIT", HIGH)
decomp = ESHLOVLPDecomposition(m1_basis=m1mhigh.basisset(),
m2_basis=m2mhigh.basisset(),
dimer_basis=dimer_basis,
dimer_aux_basis=aux_basis)
esovlpfunc = decomp.esovlp()
eshf, ovlhf = esovlpfunc(m1mhigh.reference_wavefunction(),
m2mhigh.reference_wavefunction())
esmp, ovlmp = esovlpfunc(m1mhigh, m2mhigh)
del esovlpfunc
hlfunc = decomp.hl()
hl = hlfunc(m1mhigh.reference_wavefunction(),
m2mhigh.reference_wavefunction())
core.tstop()
return {
'eshf': eshf,
'ovlhf': ovlhf,
'esmp': esmp,
'ovlmp': ovlmp,
'hl': hl
}, dimer_basis
def run_sf_sapt(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")
# Print out the title and some information
core.print_out("\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out(" " + "Spin-Flip SAPT Procedure".center(58) + "\n")
core.print_out("\n")
core.print_out(" " +
"by Daniel G. A. Smith and Konrad Patkowski".center(58) +
"\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out("\n")
core.print_out(" ==> Algorithm <==\n\n")
core.print_out(" JK Algorithm %12s\n" %
core.get_option("SCF", "SCF_TYPE"))
core.print_out("\n")
core.print_out(" Required computations:\n")
core.print_out(" HF (Monomer A)\n")
core.print_out(" HF (Monomer B)\n")
core.print_out("\n")
if (core.get_option('SCF', 'REFERENCE') != 'ROHF'):
raise ValidationError(
'Spin-Flip SAPT currently only supports restricted open-shell references.'
)
# Run the two monomer computations
core.IO.set_default_namespace('dimer')
data = {}
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.set_global_option('DF_INTS_IO', 'SAVE')
# Compute dimer wavefunction
wfn_A = scf_helper("SCF",
molecule=monomerA,
banner="SF-SAPT: HF Monomer A",
**kwargs)
core.set_global_option("SAVE_JK", True)
wfn_B = scf_helper("SCF",
molecule=monomerB,
banner="SF-SAPT: HF Monomer B",
**kwargs)
sapt_jk = wfn_B.jk()
core.set_global_option("SAVE_JK", False)
core.print_out("\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out(" " +
"Spin-Flip SAPT Exchange and Electrostatics".center(58) +
"\n")
core.print_out("\n")
core.print_out(" " +
"by Daniel G. A. Smith and Konrad Patkowski".center(58) +
"\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out("\n")
sf_data = sapt_sf_terms.compute_sapt_sf(sapt_dimer, sapt_jk, wfn_A, wfn_B)
# Print the results
core.print_out(" Spin-Flip SAPT Results\n")
core.print_out(" " + "-" * 103 + "\n")
for key, value in sf_data.items():
value = sf_data[key]
print_vals = (key, value * 1000, value * constants.hartree2kcalmol,
value * constants.hartree2kJmol)
string = " %-26s % 15.8f [mEh] % 15.8f [kcal/mol] % 15.8f [kJ/mol]\n" % print_vals
core.print_out(string)
core.print_out(" " + "-" * 103 + "\n\n")
dimer_wfn = core.Wavefunction.build(sapt_dimer, wfn_A.basisset())
# Set variables
psivar_tanslator = {
"Elst10": "SAPT ELST ENERGY",
"Exch10(S^2) [diagonal]": "SAPT EXCH10(S^2),DIAGONAL ENERGY",
"Exch10(S^2) [off-diagonal]": "SAPT EXCH10(S^2),OFF-DIAGONAL ENERGY",
"Exch10(S^2) [highspin]": "SAPT EXCH10(S^2),HIGHSPIN ENERGY",
}
for k, v in sf_data.items():
psi_k = psivar_tanslator[k]
dimer_wfn.set_variable(psi_k, v)
core.set_variable(psi_k, v)
# Copy over highspin
core.set_variable("SAPT EXCH ENERGY", sf_data["Exch10(S^2) [highspin]"])
core.tstop()
return dimer_wfn
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 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')
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")
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.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)
# 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 Segement".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)
# Electostatics
elst = sapt_jk_terms.electrostatics(hf_cache, True)
hf_data.update(elst)
# Exchange
exch = sapt_jk_terms.exchange(hf_cache, sapt_jk, True)
hf_data.update(exch)
# Induction
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)
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
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)
# Save the JK object
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)
# Compute Monomer B wavefunction
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)
# 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 run_sf_sapt(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")
# Print out the title and some information
core.print_out("\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out(" " + "Spin-Flip SAPT Procedure".center(58) + "\n")
core.print_out("\n")
core.print_out(" " + "by Daniel G. A. Smith and Konrad Patkowski".center(58) + "\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out("\n")
core.print_out(" ==> Algorithm <==\n\n")
core.print_out(" JK Algorithm %12s\n" % core.get_option("SCF", "SCF_TYPE"))
core.print_out("\n")
core.print_out(" Required computations:\n")
core.print_out(" HF (Monomer A)\n")
core.print_out(" HF (Monomer B)\n")
core.print_out("\n")
if (core.get_option('SCF', 'REFERENCE') != 'ROHF'):
raise ValidationError('Spin-Flip SAPT currently only supports restricted open-shell references.')
# Run the two monomer computations
core.IO.set_default_namespace('dimer')
data = {}
if (core.get_global_option('SCF_TYPE') == 'DF'):
core.set_global_option('DF_INTS_IO', 'SAVE')
# Compute dimer wavefunction
wfn_A = scf_helper("SCF", molecule=monomerA, banner="SF-SAPT: HF Monomer A", **kwargs)
core.set_global_option("SAVE_JK", True)
wfn_B = scf_helper("SCF", molecule=monomerB, banner="SF-SAPT: HF Monomer B", **kwargs)
sapt_jk = wfn_B.jk()
core.set_global_option("SAVE_JK", False)
core.print_out("\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out(" " + "Spin-Flip SAPT Exchange and Electrostatics".center(58) + "\n")
core.print_out("\n")
core.print_out(" " + "by Daniel G. A. Smith and Konrad Patkowski".center(58) + "\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out("\n")
sf_data = sapt_sf_terms.compute_sapt_sf(sapt_dimer, sapt_jk, wfn_A, wfn_B)
# Print the results
core.print_out(" Spin-Flip SAPT Results\n")
core.print_out(" " + "-" * 103 + "\n")
for key, value in sf_data.items():
value = sf_data[key]
print_vals = (key, value * 1000, value * constants.hartree2kcalmol, value * constants.hartree2kJmol)
string = " %-26s % 15.8f [mEh] % 15.8f [kcal/mol] % 15.8f [kJ/mol]\n" % print_vals
core.print_out(string)
core.print_out(" " + "-" * 103 + "\n\n")
dimer_wfn = core.Wavefunction.build(sapt_dimer, wfn_A.basisset())
# Set variables
psivar_tanslator = {
"Elst10": "SAPT ELST ENERGY",
"Exch10(S^2) [diagonal]": "SAPT EXCH10(S^2),DIAGONAL ENERGY",
"Exch10(S^2) [off-diagonal]": "SAPT EXCH10(S^2),OFF-DIAGONAL ENERGY",
"Exch10(S^2) [highspin]": "SAPT EXCH10(S^2),HIGHSPIN ENERGY",
}
for k, v in sf_data.items():
psi_k = psivar_tanslator[k]
dimer_wfn.set_variable(psi_k, v)
core.set_variable(psi_k, v)
# Copy over highspin
core.set_variable("SAPT EXCH ENERGY", sf_data["Exch10(S^2) [highspin]"])
core.tstop()
return dimer_wfn
def run_sns_mp2(name, molecule, **kwargs):
"""Run the SNS-MP2 calculation
"""
if len(kwargs) > 0:
core.print_out('Unrecognized options: %s' % str(kwargs))
if parse_version(psi4.__version__) < parse_version('1.3rc2'):
raise ImportError(
'Psi4 {:s} is not compatible (v1.3+ necessary)'.format(
psi4.__version__))
# Force to c1
molecule = molecule.clone()
molecule.reset_point_group('c1')
molecule.fix_orientation(True)
molecule.fix_com(True)
molecule.update_geometry()
nfrag = molecule.nfragments()
if nfrag != 2:
raise ValueError(
'NN-MP2 requires active molecule to have 2 fragments, not %s.' %
(nfrag))
LOW = 'DESAVTZ'
HIGH = 'DESAVQZ'
inject_desres_basis()
with WavefunctionCache(molecule, low=LOW, high=HIGH) as c:
m1mlow = c.compute('m1', 'm', 'low', mp2=False)
m2mlow = c.compute('m2', 'm', 'low', mp2=False)
m1mhigh = c.compute('m1', 'm', 'high', mp2=True, mp2_dm=True)
m2mhigh = c.compute('m2', 'm', 'high', mp2=True, mp2_dm=True)
m1dlow = c.compute('m1', 'd', 'low', mp2=True)
m2dlow = c.compute('m2', 'd', 'low', mp2=True)
m1dhigh = c.compute('m1', 'd', 'high', mp2=True)
m2dhigh = c.compute('m2', 'd', 'high', mp2=True)
ddlow = c.compute('d', 'd', 'low', mp2=True)
ddhigh = c.compute('d', 'd', 'high', mp2=True)
@psiopts(
'SCF_TYPE DF',
'BASIS %s' % HIGH,
'DF_BASIS_SCF %s-jkfit' % HIGH,
'DF_BASIS_MP2 %s-ri' % HIGH,
'DF_INTS_IO LOAD',
)
def run_espx():
core.tstart()
p4util.banner('ESPX')
dimer_basis = ddhigh.basisset()
aux_basis = core.BasisSet.build(molecule, "DF_BASIS_SCF",
HIGH + '-JKFIT', "JKFIT", HIGH)
decomp = ESHLOVLPDecomposition(m1_basis=m1mhigh.basisset(),
m2_basis=m2mhigh.basisset(),
dimer_basis=dimer_basis,
dimer_aux_basis=aux_basis)
esovlpfunc = decomp.esovlp()
eshf, ovlhf = esovlpfunc(m1mhigh.reference_wavefunction(),
m2mhigh.reference_wavefunction())
esmp, ovlmp = esovlpfunc(m1mhigh, m2mhigh)
del esovlpfunc
hlfunc = decomp.hl()
hl = hlfunc(m1mhigh.reference_wavefunction(),
m2mhigh.reference_wavefunction())
core.tstop()
return {
'eshf': eshf,
'ovlhf': ovlhf,
'esmp': esmp,
'ovlmp': ovlmp,
'hl': hl
}, dimer_basis
###################################################################
@psiopts(
'SAPT SAPT_LEVEL SAPT0',
'SAPT E_CONVERGENCE 10e-10',
'SAPT D_CONVERGENCE 10e-10',
'SAPT NAT_ORBS_T2 TRUE',
'SCF_TYPE DF',
'BASIS %s' % LOW,
'DF_BASIS_SAPT %s-RI' % LOW,
)
def run_sapt():
if ddlow.name() == 'SCF':
dimer_wfn = ddlow
else:
dimer_wfn = ddlow.reference_wavefunction()
aux_basis = core.BasisSet.build(
dimer_wfn.molecule(), "DF_BASIS_SAPT",
core.get_global_option("DF_BASIS_SAPT"), "RIFIT",
core.get_global_option("BASIS"))
dimer_wfn.set_basisset("DF_BASIS_SAPT", aux_basis)
dimer_wfn.set_basisset("DF_BASIS_ELST", aux_basis)
core.sapt(dimer_wfn, m1mlow, m2mlow)
return {
k: core.variable(k)
for k in (
'SAPT ELST10,R ENERGY',
'SAPT EXCH10 ENERGY',
'SAPT EXCH10(S^2) ENERGY',
'SAPT IND20,R ENERGY',
'SAPT EXCH-IND20,R ENERGY',
'SAPT EXCH-DISP20 ENERGY',
'SAPT DISP20 ENERGY',
'SAPT SAME-SPIN EXCH-DISP20 ENERGY',
'SAPT SAME-SPIN DISP20 ENERGY',
'SAPT HF TOTAL ENERGY',
)
}
###################################################################
# Run the three previously defined functions
espx_data, dimer_high_basis = run_espx()
sapt_data = run_sapt()
data = format_espx_human(HIGH, espx_data)
data.update(sapt_data)
data.update(format_intene_human(c))
core.tstart()
e, lines = sns_mp2_model(data)
core.set_variable('SNS-MP2 TOTAL ENERGY', e * KCAL2MEH * 0.001)
core.set_variable('CURRENT ENERGY', e * KCAL2MEH * 0.001)
if os.environ.get('TEST_SNSMP2', False):
for k, v in data.items():
core.set_variable(k, v)
core.print_out(lines)
core.tstop()
return e
def run_sapt_dft(name, **kwargs):
optstash = p4util.OptionsState(['SCF', 'SCF_TYPE'], ['SCF', 'REFERENCE'],
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'DFT_GRAC_SHIFT'],
['SCF', 'SAVE_JK'])
core.tstart()
# Alter default algorithm
if not core.has_option_changed('SCF', 'SCF_TYPE'):
core.set_local_option('SCF', '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()
# Shifting to C1 so we need to copy the active molecule
if sapt_dimer.schoenflies_symbol() != 'c1':
core.print_out(
' SAPT does not make use of molecular symmetry, further calculations in C1 point group.\n'
)
# Make sure the geometry doesnt shift or rotate
sapt_dimer = sapt_dimer.clone()
sapt_dimer.reset_point_group('c1')
sapt_dimer.fix_orientation(True)
sapt_dimer.fix_com(True)
sapt_dimer.update_geometry()
# 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(" ==> 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_option("SCF", "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 (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.')
nfrag = sapt_dimer.nfragments()
if nfrag != 2:
raise ValidationError(
'SAPT requires active molecule to have 2 fragments, not %s.' %
(nfrag))
monomerA = sapt_dimer.extract_subsets(1, 2)
monomerA.set_name('monomerA')
monomerB = sapt_dimer.extract_subsets(2, 1)
monomerB.set_name('monomerB')
core.IO.set_default_namespace('dimer')
data = {}
core.set_global_option("SAVE_JK", True)
if (core.get_option('SCF', 'SCF_TYPE') == 'DF'):
# core.set_global_option('DF_INTS_IO', 'LOAD')
core.set_global_option('DF_INTS_IO', 'SAVE')
# # Compute dimer wavefunction
hf_cache = {}
hf_wfn_dimer = None
if do_delta_hf:
if (core.get_option('SCF', 'SCF_TYPE') == 'DF'):
core.set_global_option('DF_INTS_IO', 'SAVE')
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")
if (core.get_option('SCF', '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")
if (core.get_option('SCF', '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")
# Move it back to monomer A
if (core.get_option('SCF', '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 Segement".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 and JK
sapt_jk = hf_wfn_B.jk()
hf_cache = sapt_jk_terms.build_sapt_jk_cache(hf_wfn_A, hf_wfn_B,
sapt_jk, True)
# Electostatics
elst = sapt_jk_terms.electrostatics(hf_cache, True)
hf_data.update(elst)
# Exchange
exch = sapt_jk_terms.exchange(hf_cache, sapt_jk, True)
hf_data.update(exch)
# Induction
ind = sapt_jk_terms.induction(
hf_cache,
sapt_jk,
True,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT", "D_CONVERGENCE"))
hf_data.update(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")
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_global_option("DFT_FUNCTIONAL",
core.get_option("SAPT", "SAPT_DFT_FUNCTIONAL"))
core.set_local_option('SCF', 'REFERENCE', 'RKS')
# Compute Monomer A wavefunction
if (core.get_option('SCF', '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)
# Save the JK object
core.IO.set_default_namespace('monomerA')
wfn_A = scf_helper("SCF",
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)
# Compute Monomer B wavefunction
if (core.get_option('SCF', '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.IO.set_default_namespace('monomerB')
wfn_B = scf_helper("SCF",
molecule=monomerB,
banner="SAPT(DFT): DFT Monomer B",
**kwargs)
data["DFT MONOMERB"] = core.get_variable("CURRENT ENERGY")
core.set_global_option("DFT_GRAC_SHIFT", 0.0)
# Print out the title and some information
core.print_out("\n")
core.print_out(
" ---------------------------------------------------------\n")
core.print_out(" " +
"SAPT(DFT): Intermolecular Interaction 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")
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_option("SCF", "SCF_TYPE"))
# Build cache and JK
sapt_jk = wfn_B.jk()
cache = sapt_jk_terms.build_sapt_jk_cache(wfn_A, wfn_B, sapt_jk, True)
# Electostatics
elst = sapt_jk_terms.electrostatics(cache, True)
data.update(elst)
# Exchange
exch = sapt_jk_terms.exchange(cache, sapt_jk, True)
data.update(exch)
# Induction
ind = sapt_jk_terms.induction(cache,
sapt_jk,
True,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT",
"D_CONVERGENCE"))
data.update(ind)
# Dispersion
primary_basis = wfn_A.basisset()
core.print_out("\n")
aux_basis = core.BasisSet.build(sapt_dimer, "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)
# Print out final data
core.print_out("\n")
core.print_out(print_sapt_dft_summary(data, "SAPT(DFT)"))
core.tstop()
return dimer_wfn
def run_sapt_dft(name, **kwargs):
optstash = p4util.OptionsState(['SCF', 'SCF_TYPE'],
['SCF', 'REFERENCE'],
['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'DFT_GRAC_SHIFT'],
['SCF', 'SAVE_JK'])
core.tstart()
# Alter default algorithm
if not core.has_option_changed('SCF', 'SCF_TYPE'):
core.set_local_option('SCF', '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(" ==> 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_option("SCF", "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 = {}
core.set_global_option("SAVE_JK", True)
if (core.get_option('SCF', 'SCF_TYPE') == 'DF'):
# core.set_global_option('DF_INTS_IO', 'LOAD')
core.set_global_option('DF_INTS_IO', 'SAVE')
# # Compute dimer wavefunction
hf_cache = {}
hf_wfn_dimer = None
if do_delta_hf:
if (core.get_option('SCF', 'SCF_TYPE') == 'DF'):
core.set_global_option('DF_INTS_IO', 'SAVE')
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")
if (core.get_option('SCF', '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")
if (core.get_option('SCF', '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")
# Move it back to monomer A
if (core.get_option('SCF', '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 Segement".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 and JK
sapt_jk = hf_wfn_B.jk()
hf_cache = sapt_jk_terms.build_sapt_jk_cache(hf_wfn_A, hf_wfn_B, sapt_jk, True)
# Electostatics
elst = sapt_jk_terms.electrostatics(hf_cache, True)
hf_data.update(elst)
# Exchange
exch = sapt_jk_terms.exchange(hf_cache, sapt_jk, True)
hf_data.update(exch)
# Induction
ind = sapt_jk_terms.induction(
hf_cache,
sapt_jk,
True,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT", "D_CONVERGENCE"))
hf_data.update(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")
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_global_option("DFT_FUNCTIONAL", core.get_option("SAPT", "SAPT_DFT_FUNCTIONAL"))
core.set_local_option('SCF', 'REFERENCE', 'RKS')
# Compute Monomer A wavefunction
if (core.get_option('SCF', '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)
# Save the JK object
core.IO.set_default_namespace('monomerA')
wfn_A = scf_helper("SCF", 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)
# Compute Monomer B wavefunction
if (core.get_option('SCF', '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.IO.set_default_namespace('monomerB')
wfn_B = scf_helper("SCF", molecule=monomerB, banner="SAPT(DFT): DFT Monomer B", **kwargs)
data["DFT MONOMERB"] = core.get_variable("CURRENT ENERGY")
core.set_global_option("DFT_GRAC_SHIFT", 0.0)
# Print out the title and some information
core.print_out("\n")
core.print_out(" ---------------------------------------------------------\n")
core.print_out(" " + "SAPT(DFT): Intermolecular Interaction 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")
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_option("SCF", "SCF_TYPE"))
# Build cache and JK
sapt_jk = wfn_B.jk()
cache = sapt_jk_terms.build_sapt_jk_cache(wfn_A, wfn_B, sapt_jk, True)
# Electostatics
elst = sapt_jk_terms.electrostatics(cache, True)
data.update(elst)
# Exchange
exch = sapt_jk_terms.exchange(cache, sapt_jk, True)
data.update(exch)
# Induction
ind = sapt_jk_terms.induction(
cache,
sapt_jk,
True,
maxiter=core.get_option("SAPT", "MAXITER"),
conv=core.get_option("SAPT", "D_CONVERGENCE"))
data.update(ind)
# Dispersion
primary_basis = wfn_A.basisset()
core.print_out("\n")
aux_basis = core.BasisSet.build(sapt_dimer, "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)
# Print out final data
core.print_out("\n")
core.print_out(print_sapt_dft_summary(data, "SAPT(DFT)"))
# Copy data back into globals
for k, v in data.items():
core.set_variable(k, v)
core.tstop()
return dimer_wfn
