Source code for psi4.driver.p4util.fcidump

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"""Module with utility function for dumping the Hamiltonian to file in FCIDUMP format."""

__all__ = [
    "compare_fcidumps",
    "energies_from_fcidump",
    "fcidump",
    "fcidump_from_file",
]

from typing import Any, Dict, List, Optional

import numpy as np

from psi4.driver import psifiles as psif
from psi4.driver.p4util.testing import compare_integers, compare_values, compare_recursive
from psi4.driver.procrouting.proc_util import check_iwl_file_from_scf_type

from psi4 import core
from .exceptions import ValidationError, TestComparisonError


[docs]def fcidump(wfn: core.Wavefunction, fname: str = 'INTDUMP', oe_ints: Optional[List] = None): """Save integrals to file in FCIDUMP format as defined in Comp. Phys. Commun. 54 75 (1989), https://doi.org/10.1016/0010-4655(89)90033-7 . Additional one-electron integrals, including orbital energies, can also be saved. This latter format can be used with the HANDE QMC code but is not standard. Parameters ---------- wfn Set of molecule, basis, orbitals from which to generate FCIDUMP file. fname Name of the integrals file, defaults to INTDUMP. oe_ints List of additional one-electron integrals to save to file. So far only EIGENVALUES is a valid option. Raises ------ ValidationError When SCF wavefunction is not RHF. Examples -------- >>> # [1] Save one- and two-electron integrals to standard FCIDUMP format >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn) >>> # [2] Save orbital energies, one- and two-electron integrals. >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn, oe_ints=['EIGENVALUES']) """ # Get some options reference = core.get_option('SCF', 'REFERENCE') ints_tolerance = core.get_global_option('INTS_TOLERANCE') # Some sanity checks if reference not in ['RHF', 'UHF']: raise ValidationError('FCIDUMP not implemented for {} references\n'.format(reference)) if oe_ints is None: oe_ints = [] molecule = wfn.molecule() docc = wfn.doccpi() frzcpi = wfn.frzcpi() frzvpi = wfn.frzvpi() active_docc = docc - frzcpi active_socc = wfn.soccpi() active_mopi = wfn.nmopi() - frzcpi - frzvpi nbf = active_mopi.sum() if wfn.same_a_b_orbs() else 2 * active_mopi.sum() nirrep = wfn.nirrep() nelectron = 2 * active_docc.sum() + active_socc.sum() irrep_map = _irrep_map(wfn) wfn_irrep = 0 for h, n_socc in enumerate(active_socc): if n_socc % 2 == 1: wfn_irrep ^= h core.print_out('Writing integrals in FCIDUMP format to ' + fname + '\n') # Generate FCIDUMP header header = '&FCI\n' header += 'NORB={:d},\n'.format(nbf) header += 'NELEC={:d},\n'.format(nelectron) header += 'MS2={:d},\n'.format(wfn.nalpha() - wfn.nbeta()) header += 'UHF=.{}.,\n'.format(not wfn.same_a_b_orbs()).upper() orbsym = '' for h in range(active_mopi.n()): for n in range(frzcpi[h], frzcpi[h] + active_mopi[h]): orbsym += '{:d},'.format(irrep_map[h]) if not wfn.same_a_b_orbs(): orbsym += '{:d},'.format(irrep_map[h]) header += 'ORBSYM={}\n'.format(orbsym) header += 'ISYM={:d},\n'.format(irrep_map[wfn_irrep]) header += '&END\n' with open(fname, 'w') as intdump: intdump.write(header) # Get an IntegralTransform object check_iwl_file_from_scf_type(core.get_global_option('SCF_TYPE'), wfn) spaces = [core.MOSpace.all()] trans_type = core.IntegralTransform.TransformationType.Restricted if not wfn.same_a_b_orbs(): trans_type = core.IntegralTransform.TransformationType.Unrestricted ints = core.IntegralTransform(wfn, spaces, trans_type) ints.transform_tei(core.MOSpace.all(), core.MOSpace.all(), core.MOSpace.all(), core.MOSpace.all()) core.print_out('Integral transformation complete!\n') DPD_info = {'instance_id': ints.get_dpd_id(), 'alpha_MO': ints.DPD_ID('[A>=A]+'), 'beta_MO': 0} if not wfn.same_a_b_orbs(): DPD_info['beta_MO'] = ints.DPD_ID("[a>=a]+") # Write TEI to fname in FCIDUMP format core.fcidump_tei_helper(nirrep, wfn.same_a_b_orbs(), DPD_info, ints_tolerance, fname) # Read-in OEI and write them to fname in FCIDUMP format # Indexing functions to translate from zero-based (C and Python) to # one-based (Fortran) mo_idx = lambda x: x + 1 alpha_mo_idx = lambda x: 2 * x + 1 beta_mo_idx = lambda x: 2 * (x + 1) with open(fname, 'a') as intdump: core.print_out('Writing frozen core operator in FCIDUMP format to ' + fname + '\n') if reference == 'RHF': PSIF_MO_FZC = 'MO-basis Frozen-Core Operator' moH = core.Matrix(PSIF_MO_FZC, wfn.nmopi(), wfn.nmopi()) moH.load(core.IO.shared_object(), psif.PSIF_OEI) mo_slice = core.Slice(frzcpi, frzcpi+active_mopi) MO_FZC = moH.get_block(mo_slice, mo_slice) offset = 0 for h, block in enumerate(MO_FZC.nph): il = np.tril_indices(block.shape[0]) for index, x in np.ndenumerate(block[il]): row = mo_idx(il[0][index] + offset) col = mo_idx(il[1][index] + offset) if (abs(x) > ints_tolerance): intdump.write('{:28.20E}{:4d}{:4d}{:4d}{:4d}\n'.format(x, row, col, 0, 0)) offset += block.shape[0] # Additional one-electron integrals as requested in oe_ints # Orbital energies core.print_out('Writing orbital energies in FCIDUMP format to ' + fname + '\n') if 'EIGENVALUES' in oe_ints: eigs_dump = write_eigenvalues(wfn.epsilon_a().get_block(mo_slice).to_array(), mo_idx) intdump.write(eigs_dump) else: PSIF_MO_A_FZC = 'MO-basis Alpha Frozen-Core Oper' moH_A = core.Matrix(PSIF_MO_A_FZC, wfn.nmopi(), wfn.nmopi()) moH_A.load(core.IO.shared_object(), psif.PSIF_OEI) mo_slice = core.Slice(frzcpi, active_mopi) MO_FZC_A = moH_A.get_block(mo_slice, mo_slice) offset = 0 for h, block in enumerate(MO_FZC_A.nph): il = np.tril_indices(block.shape[0]) for index, x in np.ndenumerate(block[il]): row = alpha_mo_idx(il[0][index] + offset) col = alpha_mo_idx(il[1][index] + offset) if (abs(x) > ints_tolerance): intdump.write('{:28.20E}{:4d}{:4d}{:4d}{:4d}\n'.format(x, row, col, 0, 0)) offset += block.shape[0] PSIF_MO_B_FZC = 'MO-basis Beta Frozen-Core Oper' moH_B = core.Matrix(PSIF_MO_B_FZC, wfn.nmopi(), wfn.nmopi()) moH_B.load(core.IO.shared_object(), psif.PSIF_OEI) mo_slice = core.Slice(frzcpi, active_mopi) MO_FZC_B = moH_B.get_block(mo_slice, mo_slice) offset = 0 for h, block in enumerate(MO_FZC_B.nph): il = np.tril_indices(block.shape[0]) for index, x in np.ndenumerate(block[il]): row = beta_mo_idx(il[0][index] + offset) col = beta_mo_idx(il[1][index] + offset) if (abs(x) > ints_tolerance): intdump.write('{:28.20E}{:4d}{:4d}{:4d}{:4d}\n'.format(x, row, col, 0, 0)) offset += block.shape[0] # Additional one-electron integrals as requested in oe_ints # Orbital energies core.print_out('Writing orbital energies in FCIDUMP format to ' + fname + '\n') if 'EIGENVALUES' in oe_ints: alpha_eigs_dump = write_eigenvalues(wfn.epsilon_a().get_block(mo_slice).to_array(), alpha_mo_idx) beta_eigs_dump = write_eigenvalues(wfn.epsilon_b().get_block(mo_slice).to_array(), beta_mo_idx) intdump.write(alpha_eigs_dump + beta_eigs_dump) # Dipole integrals #core.print_out('Writing dipole moment OEI in FCIDUMP format to ' + fname + '\n') # Traceless quadrupole integrals #core.print_out('Writing traceless quadrupole moment OEI in FCIDUMP format to ' + fname + '\n') # Frozen core + nuclear repulsion energy core.print_out('Writing frozen core + nuclear repulsion energy in FCIDUMP format to ' + fname + '\n') e_fzc = ints.get_frozen_core_energy() e_nuc = molecule.nuclear_repulsion_energy(wfn.get_dipole_field_strength()) intdump.write('{:28.20E}{:4d}{:4d}{:4d}{:4d}\n'.format(e_fzc + e_nuc, 0, 0, 0, 0)) core.print_out('Done generating {} with integrals in FCIDUMP format.\n'.format(fname))
def write_eigenvalues(eigs, mo_idx): """Prepare multi-line string with one-particle eigenvalues to be written to the FCIDUMP file. """ eigs_dump = '' iorb = 0 for h, block in enumerate(eigs): for idx, x in np.ndenumerate(block): eigs_dump += '{:28.20E}{:4d}{:4d}{:4d}{:4d}\n'.format(x, mo_idx(iorb), 0, 0, 0) iorb += 1 return eigs_dump def _irrep_map(wfn): """Returns an array of irrep indices that maps from Psi4's ordering convention to the standard FCIDUMP convention. """ symm = wfn.molecule().point_group().symbol() psi2dump = {'c1' : [1], # A 'ci' : [1,2], # Ag Au 'c2' : [1,2], # A B 'cs' : [1,2], # A' A" 'd2' : [1,4,3,2], # A B1 B2 B3 'c2v' : [1,4,2,3], # A1 A2 B1 B2 'c2h' : [1,4,2,3], # Ag Bg Au Bu 'd2h' : [1,4,6,7,8,5,3,2] # Ag B1g B2g B3g Au B1u B2u B3u } irrep_map = psi2dump[symm] return np.array(irrep_map, dtype='int')
[docs]def fcidump_from_file(fname: str) -> Dict[str, Any]: """Function to read in a FCIDUMP file. :returns: a dictionary with FCIDUMP header and integrals - 'norb' : number of basis functions - 'nelec' : number of electrons - 'ms2' : spin polarization of the system - 'isym' : symmetry of state (if present in FCIDUMP) - 'orbsym' : list of symmetry labels of each orbital - 'uhf' : whether restricted or unrestricted - 'enuc' : nuclear repulsion plus frozen core energy - 'epsilon' : orbital energies - 'hcore' : core Hamiltonian - 'eri' : electron-repulsion integrals :param fname: FCIDUMP file name """ intdump = {} with open(fname, 'r') as handle: firstline = handle.readline().strip() assert '&FCI' == firstline, firstline skiplines = 1 read = True while True: skiplines += 1 line = handle.readline() if 'END' in line: break key, value = line.split('=') value = value.strip().rstrip(',') if key == 'UHF': value = 'TRUE' in value elif key == 'ORBSYM': value = [int(x) for x in value.split(',')] else: value = int(value.replace(',', '')) intdump[key.lower()] = value # Read the data and index, skip header raw_ints = np.genfromtxt(fname, skip_header=skiplines) # Read last line, i.e. Enuc + Efzc intdump['enuc'] = raw_ints[-1, 0] # Read in integrals and indices ints = raw_ints[:-1, 0] # Get dimensions and indices nbf = intdump['norb'] idxs = raw_ints[:, 1:].astype(int) - 1 # Slices sl = slice(ints.shape[0] - nbf, ints.shape[0]) # Extract orbital energies epsilon = np.zeros(nbf) epsilon[idxs[sl, 0]] = ints[sl] intdump['epsilon'] = epsilon # Count how many 2-index intdump we have sl = slice(sl.start - nbf * nbf, sl.stop - nbf) two_index = np.all(idxs[sl, 2:] == -1, axis=1).sum() sl = slice(sl.stop - two_index, sl.stop) # Extract Hcore Hcore = np.zeros((nbf, nbf)) Hcore[(idxs[sl, 0], idxs[sl, 1])] = ints[sl] Hcore[(idxs[sl, 1], idxs[sl, 0])] = ints[sl] intdump['hcore'] = Hcore # Extract ERIs sl = slice(0, sl.start) eri = np.zeros((nbf, nbf, nbf, nbf)) eri[(idxs[sl, 0], idxs[sl, 1], idxs[sl, 2], idxs[sl, 3])] = ints[sl] eri[(idxs[sl, 0], idxs[sl, 1], idxs[sl, 3], idxs[sl, 2])] = ints[sl] eri[(idxs[sl, 1], idxs[sl, 0], idxs[sl, 2], idxs[sl, 3])] = ints[sl] eri[(idxs[sl, 1], idxs[sl, 0], idxs[sl, 3], idxs[sl, 2])] = ints[sl] eri[(idxs[sl, 2], idxs[sl, 3], idxs[sl, 0], idxs[sl, 1])] = ints[sl] eri[(idxs[sl, 3], idxs[sl, 2], idxs[sl, 0], idxs[sl, 1])] = ints[sl] eri[(idxs[sl, 2], idxs[sl, 3], idxs[sl, 1], idxs[sl, 0])] = ints[sl] eri[(idxs[sl, 3], idxs[sl, 2], idxs[sl, 1], idxs[sl, 0])] = ints[sl] intdump['eri'] = eri return intdump
[docs]def compare_fcidumps(expected: str, computed: str, label: str): """Comparison function for FCIDUMP files. Compares the first six below, then computes energies from MO integrals and compares the last four. - 'norb' : number of basis functions - 'nelec' : number of electrons - 'ms2' : spin polarization of the system - 'isym' : symmetry of state (if present in FCIDUMP) - 'orbsym' : list of symmetry labels of each orbital - 'uhf' : whether restricted or unrestricted - 'ONE-ELECTRON ENERGY' : SCF one-electron energy - 'TWO-ELECTRON ENERGY' : SCF two-electron energy - 'SCF TOTAL ENERGY' : SCF total energy - 'MP2 CORRELATION ENERGY' : MP2 correlation energy :param expected: Reference FCIDUMP file against which `computed` is compared. :param computed: Input FCIDUMP file to compare against `expected`. :param label: string labeling the test """ # Grab expected header and integrals ref_intdump = fcidump_from_file(expected) intdump = fcidump_from_file(computed) # Compare headers compare_recursive( ref_intdump, intdump, 'FCIDUMP header', forgive=['enuc', 'hcore', 'eri', 'epsilon']) ref_energies = energies_from_fcidump(ref_intdump) energies = energies_from_fcidump(intdump) pass_1el = compare_values(ref_energies['ONE-ELECTRON ENERGY'], energies['ONE-ELECTRON ENERGY'], 7, label + '. 1-electron energy') pass_2el = compare_values(ref_energies['TWO-ELECTRON ENERGY'], energies['TWO-ELECTRON ENERGY'], 7, label + '. 2-electron energy') pass_scf = compare_values(ref_energies['SCF TOTAL ENERGY'], energies['SCF TOTAL ENERGY'], 10, label + '. SCF total energy') pass_mp2 = compare_values(ref_energies['MP2 CORRELATION ENERGY'], energies['MP2 CORRELATION ENERGY'], 10, label + '. MP2 correlation energy') compare_integers(True, (pass_1el and pass_2el and pass_scf and pass_mp2), label)
[docs]def energies_from_fcidump(intdump) -> Dict[str, float]: """From integrals dictionary generated from :py:func:`fcidump_from_file`, compute energies. :returns: a dictionary with energies - 'NUCLEAR REPULSION ENERGY' - 'ONE-ELECTRON ENERGY' - 'TWO-ELECTRON ENERGY' - 'SCF TOTAL ENERGY' - 'MP2 CORRELATION ENERGY' """ energies = {} energies['NUCLEAR REPULSION ENERGY'] = intdump['enuc'] epsilon = intdump['epsilon'] Hcore = intdump['hcore'] eri = intdump['eri'] # Compute SCF energy energies['ONE-ELECTRON ENERGY'], energies['TWO-ELECTRON ENERGY'] = _scf_energy(Hcore, eri, np.where(epsilon < 0)[0], intdump['uhf']) # yapf: disable energies['SCF TOTAL ENERGY'] = energies['ONE-ELECTRON ENERGY'] + energies['TWO-ELECTRON ENERGY'] + energies['NUCLEAR REPULSION ENERGY'] # yapf: enable # Compute MP2 energy energies['MP2 CORRELATION ENERGY'] = _mp2_energy(eri, epsilon, intdump['uhf']) return energies
def _scf_energy(Hcore, ERI, occ_sl, unrestricted): scf_1el_e = np.einsum('ii->', Hcore[np.ix_(occ_sl, occ_sl)]) if not unrestricted: scf_1el_e *= 2 coulomb = np.einsum('iijj->', ERI[np.ix_(occ_sl, occ_sl, occ_sl, occ_sl)]) exchange = np.einsum('ijij->', ERI[np.ix_(occ_sl, occ_sl, occ_sl, occ_sl)]) if unrestricted: scf_2el_e = 0.5 * (coulomb - exchange) else: scf_2el_e = 2.0 * coulomb - exchange return scf_1el_e, scf_2el_e def _mp2_energy(ERI, epsilon, unrestricted): # Occupied and virtual slices occ_sl = np.where(epsilon < 0)[0] vir_sl = np.where(epsilon > 0)[0] eocc = epsilon[occ_sl] evir = epsilon[vir_sl] denom = 1 / (eocc.reshape(-1, 1, 1, 1) - evir.reshape(-1, 1, 1) + eocc.reshape(-1, 1) - evir) MO = ERI[np.ix_(occ_sl, vir_sl, occ_sl, vir_sl)] if unrestricted: mp2_e = 0.5 * np.einsum("abrs,abrs,abrs->", MO, MO - MO.swapaxes(1, 3), denom) else: mp2_e = np.einsum('iajb,iajb,iajb->', MO, MO, denom) + np.einsum('iajb,iajb,iajb->', MO - MO.swapaxes(1, 3), MO, denom) return mp2_e