Source code for psi4.driver.procrouting.proc_util

# Psi4: an open-source quantum chemistry software package
# Copyright (c) 2007-2019 The Psi4 Developers.
# The copyrights for code used from other parties are included in
# the corresponding files.
# This file is part of Psi4.
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# GNU Lesser General Public License for more details.
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.

import numpy as np

from psi4 import core
from psi4.driver import p4util
from psi4.driver.p4util.exceptions import *
from psi4.driver.procrouting.dft import functionals, build_superfunctional_from_dictionary

def scf_set_reference_local(name, is_dft=False):
    Figures out the correct SCF reference to set locally

    optstash = p4util.OptionsState(
        ['SCF', 'REFERENCE'])

    # Alter default algorithm
    if not core.has_global_option_changed('SCF_TYPE'):
        core.set_global_option('SCF_TYPE', 'DF')

    # Alter reference name if needed
    user_ref = core.get_option('SCF', 'REFERENCE')

    sup = build_superfunctional_from_dictionary(functionals[name], 1, 1, True)[0]
    if sup.needs_xc() or is_dft:
        if (user_ref == 'RHF'):
            core.set_local_option('SCF', 'REFERENCE', 'RKS')
        elif (user_ref == 'UHF'):
            core.set_local_option('SCF', 'REFERENCE', 'UKS')
        elif (user_ref == 'ROHF'):
            raise ValidationError('ROHF reference for DFT is not available.')
        elif (user_ref == 'CUHF'):
            raise ValidationError('CUHF reference for DFT is not available.')
    # else we are doing HF and nothing needs to be overloaded

    return optstash

def oeprop_validator(prop_list):
    Validations a list of OEProp computations. Throws if not found

    oeprop_methods = core.OEProp.valid_methods

    if not len(prop_list):
        raise ValidationnError("OEProp: No properties specified!")

    for prop in prop_list:
        prop = prop.upper()

        if 'MULTIPOLE(' in prop: continue

        if prop not in oeprop_methods:
            alt_method_name = p4util.text.find_approximate_string_matches(prop,
                                                                     oeprop_methods, 2)
            alternatives = ""
            if len(alt_method_name) > 0:
                alternatives = " Did you mean? %s" % (" ".join(alt_method_name))

            raise ValidationError("OEProp: Feature '%s' is not recognized. %s" % (prop, alternatives))

[docs]def check_iwl_file_from_scf_type(scf_type, wfn): """ Ensures that a IWL file has been written based on input SCF type. """ if scf_type in ['DF', 'DISK_DF', 'MEM_DF', 'CD', 'PK', 'DIRECT']: mints = core.MintsHelper(wfn.basisset()) if core.get_global_option("RELATIVISTIC") in ["X2C", "DKH"]: rel_bas =, "BASIS_RELATIVISTIC", core.get_option("SCF", "BASIS_RELATIVISTIC"), "DECON", core.get_global_option('BASIS'), puream=wfn.basisset().has_puream()) mints.set_rel_basisset(rel_bas) mints.set_print(1) mints.integrals()
def check_non_symmetric_jk_density(name): """ Ensure non-symmetric density matrices are supported for the selected JK routine. """ scf_type = core.get_global_option('SCF_TYPE') supp_jk_type = ['DF', 'DISK_DF', 'MEM_DF', 'CD', 'PK', 'DIRECT', 'OUT_OF_CORE'] supp_string = ', '.join(supp_jk_type[:-1]) + ', or ' + supp_jk_type[-1] + '.' if scf_type not in supp_jk_type: raise ValidationError("Method %s: Requires support for non-symmetric density matrices.\n" " Please set SCF_TYPE to %s" % (name, supp_string)) def check_disk_df(name, optstash): optstash.add_option(['SCF_TYPE']) # Alter default algorithm if not core.has_global_option_changed('SCF_TYPE'): core.set_global_option('SCF_TYPE', 'DISK_DF') core.print_out(""" Method '%s' requires SCF_TYPE = DISK_DF, setting.\n""" % name) elif core.get_global_option('SCF_TYPE') == "DF": core.set_global_option('SCF_TYPE', 'DISK_DF') core.print_out(""" Method '%s' requires SCF_TYPE = DISK_DF, setting.\n""" % name) else: if core.get_global_option('SCF_TYPE') != "DISK_DF": raise ValidationError(" %s requires SCF_TYPE = DISK_DF, please use SCF_TYPE = DF to automatically choose the correct DFJK implementation." % name) def print_ci_results(ciwfn, rname, scf_e, ci_e, print_opdm_no=False): """ Printing for all CI Wavefunctions """ # Print out energetics core.print_out("\n ==> Energetics <==\n\n") core.print_out(" SCF energy = %20.15f\n" % scf_e) if "CI" in rname: core.print_out(" Total CI energy = %20.15f\n" % ci_e) elif "MP" in rname: core.print_out(" Total MP energy = %20.15f\n" % ci_e) elif "ZAPT" in rname: core.print_out(" Total ZAPT energy = %20.15f\n" % ci_e) else: core.print_out(" Total MCSCF energy = %20.15f\n" % ci_e) # Nothing to be done for ZAPT or MP if ("MP" in rname) or ("ZAPT" in rname): core.print_out("\n") return # Initial info ci_nroots = core.get_option("DETCI", "NUM_ROOTS") irrep_labels = ciwfn.molecule().irrep_labels() # Grab the D-vector dvec = ciwfn.D_vector() dvec.init_io_files(True) for root in range(ci_nroots): core.print_out("\n ==> %s root %d information <==\n\n" % (rname, root)) # Print total energy root_e = core.variable("CI ROOT %d TOTAL ENERGY" % (root)) core.print_out(" %s Root %d energy = %20.15f\n" % (rname, root, root_e)) # Print natural occupations if print_opdm_no: core.print_out("\n Active Space Natural occupation numbers:\n\n") occs_list = [] r_opdm = ciwfn.get_opdm(root, root, "SUM", False) for h in range(len(r_opdm.nph)): if 0 in r_opdm.nph[h].shape: continue nocc, rot = np.linalg.eigh(r_opdm.nph[h]) for e in nocc: occs_list.append((e, irrep_labels[h])) occs_list.sort(key=lambda x: -x[0]) cnt = 0 for value, label in occs_list: value, label = occs_list[cnt] core.print_out(" %4s % 8.6f" % (label, value)) cnt += 1 if (cnt % 3) == 0: core.print_out("\n") if (cnt % 3): core.print_out("\n") # Print CIVector information ciwfn.print_vector(dvec, root) # True to keep the file dvec.close_io_files(True) def prepare_sapt_molecule(sapt_dimer, sapt_basis): """ Prepares a dimer molecule for a SAPT computations. Returns the dimer, monomerA, and monomerB. """ # Shifting to C1 so we need to copy the active molecule sapt_dimer = sapt_dimer.clone() if sapt_dimer.schoenflies_symbol() != 'c1': core.print_out(' SAPT does not make use of molecular symmetry, further calculations in C1 point group.\n') sapt_dimer.reset_point_group('c1') sapt_dimer.fix_orientation(True) sapt_dimer.fix_com(True) sapt_dimer.update_geometry() else: sapt_dimer.update_geometry() # make sure since mol from wfn, kwarg, or P::e sapt_dimer.fix_orientation(True) sapt_dimer.fix_com(True) nfrag = sapt_dimer.nfragments() if nfrag == 3: # Midbond case if sapt_basis == 'monomer': raise ValidationError("SAPT basis cannot both be monomer centered and have midbond functions.") midbond = sapt_dimer.extract_subsets(3) ztotal = 0 for n in range(midbond.natom()): ztotal += midbond.Z(n) if ztotal > 0: raise ValidationError("SAPT third monomr must be a midbond function (all ghosts).") ghosts = ([2, 3], [1, 3]) elif nfrag == 2: # Classical dimer case ghosts = (2, 1) else: raise ValidationError('SAPT requires active molecule to have 2 fragments, not %s.' % (nfrag)) if sapt_basis == 'dimer': monomerA = sapt_dimer.extract_subsets(1, ghosts[0]) monomerA.set_name('monomerA') monomerB = sapt_dimer.extract_subsets(2, ghosts[1]) monomerB.set_name('monomerB') elif sapt_basis == 'monomer': monomerA = sapt_dimer.extract_subsets(1) monomerA.set_name('monomerA') monomerB = sapt_dimer.extract_subsets(2) monomerB.set_name('monomerB') else: raise ValidationError("SAPT basis %s not recognized" % sapt_basis) return (sapt_dimer, monomerA, monomerB)