#!/usr/bin/env python
# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Author: Qiming Sun <osirpt.sun@gmail.com>
#
'''
Non-relativistic unrestricted Hartree-Fock with point group symmetry.
'''
from functools import reduce
import numpy
import scipy.linalg
from pyscf import lib
from pyscf import symm
from pyscf.lib import logger
from pyscf.scf import hf_symm
from pyscf.scf import uhf
from pyscf.scf import chkfile
from pyscf.lib.exceptions import PointGroupSymmetryError
from pyscf import __config__
WITH_META_LOWDIN = getattr(__config__, 'scf_analyze_with_meta_lowdin', True)
MO_BASE = getattr(__config__, 'MO_BASE', 1)
[docs]
def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN,
**kwargs):
from pyscf.lo import orth
from pyscf.tools import dump_mat
mol = mf.mol
mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
mo_coeff = mf.mo_coeff
ovlp_ao = mf.get_ovlp()
log = logger.new_logger(mf, verbose)
if log.verbose >= logger.NOTE:
mf.dump_scf_summary(log)
nirrep = len(mol.irrep_id)
ovlp_ao = mf.get_ovlp()
orbsyma, orbsymb = mf.get_orbsym(mo_coeff, ovlp_ao)
orbsyma_in_d2h = numpy.asarray(orbsyma) % 10
orbsymb_in_d2h = numpy.asarray(orbsymb) % 10
tot_sym = 0
noccsa = [sum(orbsyma_in_d2h[mo_occ[0]>0]==ir) for ir in mol.irrep_id]
noccsb = [sum(orbsymb_in_d2h[mo_occ[1]>0]==ir) for ir in mol.irrep_id]
for i, ir in enumerate(mol.irrep_id):
if (noccsa[i]+noccsb[i]) % 2:
tot_sym ^= ir
if mol.groupname in ('Dooh', 'Coov', 'SO3'):
log.note('TODO: total wave-function symmetry for %s', mol.groupname)
else:
log.note('Wave-function symmetry = %s',
symm.irrep_id2name(mol.groupname, tot_sym))
log.note('alpha occupancy for each irrep: '+(' %4s'*nirrep),
*mol.irrep_name)
log.note(' '+(' %4d'*nirrep),
*noccsa)
log.note('beta occupancy for each irrep: '+(' %4s'*nirrep),
*mol.irrep_name)
log.note(' '+(' %4d'*nirrep),
*noccsb)
log.note('**** MO energy ****')
irname_full = {}
for k, ir in enumerate(mol.irrep_id):
irname_full[ir] = mol.irrep_name[k]
irorbcnt = {}
for k, j in enumerate(orbsyma):
if j in irorbcnt:
irorbcnt[j] += 1
else:
irorbcnt[j] = 1
log.note('alpha MO #%d (%s #%d), energy= %.15g occ= %g',
k+MO_BASE, irname_full[j], irorbcnt[j],
mo_energy[0][k], mo_occ[0][k])
irorbcnt = {}
for k, j in enumerate(orbsymb):
if j in irorbcnt:
irorbcnt[j] += 1
else:
irorbcnt[j] = 1
log.note('beta MO #%d (%s #%d), energy= %.15g occ= %g',
k+MO_BASE, irname_full[j], irorbcnt[j],
mo_energy[1][k], mo_occ[1][k])
if mf.verbose >= logger.DEBUG:
label = mol.ao_labels()
molabel = []
irorbcnt = {}
for k, j in enumerate(orbsyma):
if j in irorbcnt:
irorbcnt[j] += 1
else:
irorbcnt[j] = 1
molabel.append('#%-d(%s #%d)' %
(k+MO_BASE, irname_full[j], irorbcnt[j]))
if with_meta_lowdin:
log.debug(' ** alpha MO coefficients (expansion on meta-Lowdin AOs) **')
orth_coeff = orth.orth_ao(mol, 'meta_lowdin', s=ovlp_ao)
c_inv = numpy.dot(orth_coeff.conj().T, ovlp_ao)
mo = c_inv.dot(mo_coeff[0])
else:
log.debug(' ** alpha MO coefficients (expansion on AOs) **')
mo = mo_coeff[0]
dump_mat.dump_rec(mf.stdout, mo, label, start=MO_BASE, **kwargs)
molabel = []
irorbcnt = {}
for k, j in enumerate(orbsymb):
if j in irorbcnt:
irorbcnt[j] += 1
else:
irorbcnt[j] = 1
molabel.append('#%-d(%s #%d)' %
(k+MO_BASE, irname_full[j], irorbcnt[j]))
if with_meta_lowdin:
log.debug(' ** beta MO coefficients (expansion on meta-Lowdin AOs) **')
mo = c_inv.dot(mo_coeff[1])
else:
log.debug(' ** beta MO coefficients (expansion on AOs) **')
mo = mo_coeff[1]
dump_mat.dump_rec(mol.stdout, mo, label, molabel, start=MO_BASE, **kwargs)
dm = mf.make_rdm1(mo_coeff, mo_occ)
if with_meta_lowdin:
pop_and_charge = mf.mulliken_meta(mol, dm, s=ovlp_ao, verbose=log)
else:
pop_and_charge = mf.mulliken_pop(mol, dm, s=ovlp_ao, verbose=log)
dip = mf.dip_moment(mol, dm, verbose=log)
return pop_and_charge, dip
[docs]
def get_irrep_nelec(mol, mo_coeff, mo_occ, s=None):
'''Alpha/beta electron numbers for each irreducible representation.
Args:
mol : an instance of :class:`Mole`
To provide irrep_id, and spin-adapted basis
mo_occ : a list of 1D ndarray
Regular occupancy, without grouping for irreps
mo_coeff : a list of 2D ndarray
Regular orbital coefficients, without grouping for irreps
Returns:
irrep_nelec : dict
The number of alpha/beta electrons for each irrep {'ir_name':(int,int), ...}.
Examples:
>>> mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='ccpvdz', symmetry=True, charge=1, spin=1, verbose=0)
>>> mf = scf.UHF(mol)
>>> mf.scf()
-75.623975516256721
>>> scf.uhf_symm.get_irrep_nelec(mol, mf.mo_coeff, mf.mo_occ)
{'A1': (3, 3), 'A2': (0, 0), 'B1': (1, 1), 'B2': (1, 0)}
'''
if getattr(mo_coeff[0], 'orbsym', None) is not None:
orbsyma = mo_coeff[0].orbsym
else:
orbsyma = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb,
mo_coeff[0], s, False)
if getattr(mo_coeff[1], 'orbsym', None) is not None:
orbsymb = mo_coeff[1].orbsym
else:
orbsymb = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb,
mo_coeff[1], s, False)
orbsyma = numpy.array(orbsyma)
orbsymb = numpy.array(orbsymb)
irrep_nelec = dict([(mol.irrep_name[k], (int(sum(mo_occ[0][orbsyma==ir])),
int(sum(mo_occ[1][orbsymb==ir]))))
for k, ir in enumerate(mol.irrep_id)])
return irrep_nelec
[docs]
def canonicalize(mf, mo_coeff, mo_occ, fock=None):
'''Canonicalization diagonalizes the UHF Fock matrix in occupied, virtual
subspaces separatedly (without change occupancy).
'''
mol = mf.mol
if not mol.symmetry:
raise RuntimeError('mol.symmetry not enabled')
mo_occ = numpy.asarray(mo_occ)
assert (mo_occ.ndim == 2)
if fock is None:
dm = mf.make_rdm1(mo_coeff, mo_occ)
fock = mf.get_hcore() + mf.get_veff(mf.mol, dm)
occidxa = mo_occ[0] == 1
occidxb = mo_occ[1] == 1
viridxa = ~occidxa
viridxb = ~occidxb
mo = numpy.empty_like(mo_coeff)
mo_e = numpy.empty(mo_occ.shape)
s = mf.get_ovlp()
if (getattr(mo_coeff, 'orbsym', None) is not None or
(getattr(mo_coeff[0], 'orbsym', None) is not None and
getattr(mo_coeff[1], 'orbsym', None) is not None)):
orbsyma, orbsymb = mf.get_orbsym(mo_coeff, s)
def eig_(fock, mo_coeff, idx, es, cs):
if numpy.count_nonzero(idx) > 0:
orb = mo_coeff[:,idx]
f1 = reduce(numpy.dot, (orb.conj().T, fock, orb))
e, c = scipy.linalg.eigh(f1)
es[idx] = e
cs[:,idx] = numpy.dot(mo_coeff[:,idx], c)
for ir in set(orbsyma):
idx_ir = orbsyma == ir
eig_(fock[0], mo_coeff[0], idx_ir & occidxa, mo_e[0], mo[0])
eig_(fock[0], mo_coeff[0], idx_ir & viridxa, mo_e[0], mo[0])
for ir in set(orbsymb):
idx_ir = orbsymb == ir
eig_(fock[1], mo_coeff[1], idx_ir & occidxb, mo_e[1], mo[1])
eig_(fock[1], mo_coeff[1], idx_ir & viridxb, mo_e[1], mo[1])
else:
def eig_(fock, mo_coeff, idx, es, cs):
if numpy.count_nonzero(idx) > 0:
orb = mo_coeff[:,idx]
f1 = reduce(numpy.dot, (orb.conj().T, fock, orb))
e, c = scipy.linalg.eigh(f1)
es[idx] = e
c = numpy.dot(mo_coeff[:,idx], c)
cs[:,idx] = hf_symm._symmetrize_canonicalization_(mf, e, c, s)
eig_(fock[0], mo_coeff[0], occidxa, mo_e[0], mo[0])
eig_(fock[0], mo_coeff[0], viridxa, mo_e[0], mo[0])
eig_(fock[1], mo_coeff[1], occidxb, mo_e[1], mo[1])
eig_(fock[1], mo_coeff[1], viridxb, mo_e[1], mo[1])
orbsyma, orbsymb = mf.get_orbsym(mo, s)
mo = (lib.tag_array(mo[0], orbsym=orbsyma),
lib.tag_array(mo[1], orbsym=orbsymb))
return mo_e, mo
[docs]
def get_orbsym(mol, mo_coeff, s=None, check=False):
if getattr(mo_coeff, 'orbsym', None) is not None:
orbsym = numpy.asarray(mo_coeff.orbsym)
else:
orbsym = (hf_symm.get_orbsym(mol, mo_coeff[0], s, check),
hf_symm.get_orbsym(mol, mo_coeff[1], s, check))
return orbsym
[docs]
def get_wfnsym(mf, mo_coeff=None, mo_occ=None, orbsym=None):
if mo_occ is None:
mo_occ = mf.mo_occ
if orbsym is None:
orbsym = mf.get_orbsym(mo_coeff)
orbsyma, orbsymb = orbsym
if mf.mol.groupname == 'SO3':
if numpy.any(orbsyma > 7):
logger.warn(mf, 'Wave-function symmetry for %s not supported. '
'Wfn symmetry is mapped to D2h/C2v group.',
mf.mol.groupname)
wfnsym = 0
for ir in orbsyma[mo_occ[0] == 1] % 10:
wfnsym ^= ir
for ir in orbsymb[mo_occ[1] == 1] % 10:
wfnsym ^= ir
if mf.mol.groupname in ('Dooh', 'Coov'):
a_l = (orbsyma // 10) * 2
a_l[numpy.isin(orbsyma % 10, (2, 3, 6, 7))] += 1
a_l[numpy.isin(orbsyma % 10, (1, 3, 4, 6))] *= -1
b_l = (orbsymb // 10) * 2
b_l[numpy.isin(orbsymb % 10, (2, 3, 6, 7))] += 1
b_l[numpy.isin(orbsymb % 10, (1, 3, 4, 6))] *= -1
wfn_momentum = a_l[mo_occ[0]==1].sum() + b_l[mo_occ[1]==1].sum()
wfnsym += (abs(wfn_momentum) // 2) * 10
return wfnsym
[docs]
class SymAdaptedUHF(uhf.UHF):
__doc__ = uhf.UHF.__doc__ + '''
Attributes for symmetry allowed UHF:
irrep_nelec : dict
Specify the number of alpha/beta electrons for particular irrep
{'ir_name':(int,int), ...}.
For the irreps not listed in these dicts, the program will choose the
occupancy based on the orbital energies.
Examples:
>>> mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='ccpvdz', symmetry=True, charge=1, spin=1, verbose=0)
>>> mf = scf.RHF(mol)
>>> mf.scf()
-75.623975516256692
>>> mf.get_irrep_nelec()
{'A1': (3, 3), 'A2': (0, 0), 'B1': (1, 1), 'B2': (1, 0)}
>>> mf.irrep_nelec = {'B1': (1, 0)}
>>> mf.scf()
-75.429189192031131
>>> mf.get_irrep_nelec()
{'A1': (3, 3), 'A2': (0, 0), 'B1': (1, 0), 'B2': (1, 1)}
'''
_keys = set(['irrep_nelec'])
def __init__(self, mol):
uhf.UHF.__init__(self, mol)
# number of electrons for each irreps
self.irrep_nelec = {}
[docs]
def dump_flags(self, verbose=None):
uhf.UHF.dump_flags(self, verbose)
if self.irrep_nelec:
logger.info(self, 'irrep_nelec %s', self.irrep_nelec)
return self
[docs]
def build(self, mol=None):
if mol is None: mol = self.mol
if not mol.symmetry:
raise RuntimeError('mol.symmetry not enabled')
hf_symm.check_irrep_nelec(mol, self.irrep_nelec, self.nelec)
return uhf.UHF.build(self, mol)
[docs]
def eig(self, h, s):
mol = self.mol
nirrep = mol.symm_orb.__len__()
s = symm.symmetrize_matrix(s, mol.symm_orb)
ha = symm.symmetrize_matrix(h[0], mol.symm_orb)
hb = symm.symmetrize_matrix(h[1], mol.symm_orb)
cs_b = []
cs_a = []
es_b = []
es_a = []
orbsym_a = []
orbsym_b = []
if mol.groupname in ('Dooh', 'Coov'):
for ir in range(nirrep):
irrep_id = mol.irrep_id[ir]
irrep_1d = irrep_id in (0, 1, 4, 5)
irrep_2dx = irrep_id % 2 == 0
if irrep_1d or irrep_2dx:
ea, ca = self._eigh(ha[ir], s[ir])
eb, cb = self._eigh(hb[ir], s[ir])
cs_a.append(ca)
cs_b.append(cb)
es_a.append(ea)
es_b.append(eb)
orbsym_a.append([mol.irrep_id[ir]] * ea.size)
orbsym_b.append([mol.irrep_id[ir]] * eb.size)
if not irrep_1d and irrep_2dx:
# force 2D irreps using the same coefficients
irrep_conj = irrep_id ^ 1
assert mol.irrep_id[ir+1] == irrep_conj
cs_a.append(ca)
cs_b.append(cb)
es_a.append(ea)
es_b.append(eb)
orbsym_a.append([irrep_conj] * ea.size)
orbsym_b.append([irrep_conj] * eb.size)
else:
for ir in range(nirrep):
ea, ca = self._eigh(ha[ir], s[ir])
eb, cb = self._eigh(hb[ir], s[ir])
cs_a.append(ca)
cs_b.append(cb)
es_a.append(ea)
es_b.append(eb)
orbsym_a.append([mol.irrep_id[ir]] * ea.size)
orbsym_b.append([mol.irrep_id[ir]] * eb.size)
ea = numpy.hstack(es_a)
eb = numpy.hstack(es_b)
ca = hf_symm.so2ao_mo_coeff(mol.symm_orb, cs_a)
ca = lib.tag_array(ca, orbsym=numpy.hstack(orbsym_a))
cb = hf_symm.so2ao_mo_coeff(mol.symm_orb, cs_b)
cb = lib.tag_array(cb, orbsym=numpy.hstack(orbsym_b))
return numpy.asarray((ea,eb)), (ca,cb)
[docs]
def get_grad(self, mo_coeff, mo_occ, fock=None):
g = uhf.UHF.get_grad(self, mo_coeff, mo_occ, fock)
occidxa = mo_occ[0] > 0
occidxb = mo_occ[1] > 0
viridxa = ~occidxa
viridxb = ~occidxb
orbsyma, orbsymb = self.get_orbsym(mo_coeff)
sym_forbida = orbsyma[viridxa].reshape(-1,1) != orbsyma[occidxa]
sym_forbidb = orbsymb[viridxb].reshape(-1,1) != orbsymb[occidxb]
sym_forbid = numpy.hstack((sym_forbida.ravel(),
sym_forbidb.ravel()))
g[sym_forbid] = 0
return g
[docs]
def get_occ(self, mo_energy=None, mo_coeff=None):
''' We assumed mo_energy are grouped by symmetry irreps, (see function
self.eig). The orbitals are sorted after SCF.
'''
if mo_energy is None: mo_energy = self.mo_energy
mol = self.mol
if not mol.symmetry:
raise RuntimeError('mol.symmetry not enabled')
orbsyma, orbsymb = self.get_orbsym(mo_coeff)
mo_occ = numpy.zeros_like(mo_energy)
idx_ea_left = []
idx_eb_left = []
neleca_fix = nelecb_fix = 0
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idxa = numpy.where(orbsyma == ir)[0]
ir_idxb = numpy.where(orbsymb == ir)[0]
if irname in self.irrep_nelec:
if isinstance(self.irrep_nelec[irname], (int, numpy.integer)):
nelecb = self.irrep_nelec[irname] // 2
neleca = self.irrep_nelec[irname] - nelecb
else:
neleca, nelecb = self.irrep_nelec[irname]
ea_idx = numpy.argsort(mo_energy[0][ir_idxa].round(9), kind='stable')
eb_idx = numpy.argsort(mo_energy[1][ir_idxb].round(9), kind='stable')
mo_occ[0,ir_idxa[ea_idx[:neleca]]] = 1
mo_occ[1,ir_idxb[eb_idx[:nelecb]]] = 1
neleca_fix += neleca
nelecb_fix += nelecb
else:
idx_ea_left.append(ir_idxa)
idx_eb_left.append(ir_idxb)
nelec = self.nelec
neleca_float = nelec[0] - neleca_fix
nelecb_float = nelec[1] - nelecb_fix
assert (neleca_float >= 0)
assert (nelecb_float >= 0)
if len(idx_ea_left) > 0:
idx_ea_left = numpy.hstack(idx_ea_left)
ea_left = mo_energy[0][idx_ea_left]
ea_sort = numpy.argsort(ea_left.round(9), kind='stable')
occ_idx = idx_ea_left[ea_sort][:neleca_float]
mo_occ[0][occ_idx] = 1
if len(idx_eb_left) > 0:
idx_eb_left = numpy.hstack(idx_eb_left)
eb_left = mo_energy[1][idx_eb_left]
eb_sort = numpy.argsort(eb_left.round(9), kind='stable')
occ_idx = idx_eb_left[eb_sort][:nelecb_float]
mo_occ[1][occ_idx] = 1
vir_idx = (mo_occ[0]==0)
if self.verbose >= logger.INFO and numpy.count_nonzero(vir_idx) > 0:
noccsa = []
noccsb = []
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idxa = orbsyma == ir
ir_idxb = orbsymb == ir
noccsa.append(numpy.count_nonzero(mo_occ[0][ir_idxa]))
noccsb.append(numpy.count_nonzero(mo_occ[1][ir_idxb]))
ir_id2name = dict(zip(mol.irrep_id, mol.irrep_name))
ehomo = ehomoa = max(mo_energy[0][mo_occ[0]>0 ])
elumo = elumoa = min(mo_energy[0][mo_occ[0]==0])
irhomoa = ir_id2name[orbsyma[mo_energy[0] == ehomoa][0]]
irlumoa = ir_id2name[orbsyma[mo_energy[0] == elumoa][0]]
logger.info(self, 'alpha HOMO (%s) = %.15g LUMO (%s) = %.15g',
irhomoa, ehomoa, irlumoa, elumoa)
if nelecb_float > 0:
ehomob = max(mo_energy[1][mo_occ[1]>0 ])
elumob = min(mo_energy[1][mo_occ[1]==0])
irhomob = ir_id2name[orbsymb[mo_energy[1] == ehomob][0]]
irlumob = ir_id2name[orbsymb[mo_energy[1] == elumob][0]]
logger.info(self, 'beta HOMO (%s) = %.15g LUMO (%s) = %.15g',
irhomob, ehomob, irlumob, elumob)
ehomo = max(ehomoa,ehomob)
elumo = min(elumoa,elumob)
logger.debug(self, 'alpha irrep_nelec = %s', noccsa)
logger.debug(self, 'beta irrep_nelec = %s', noccsb)
hf_symm._dump_mo_energy(mol, mo_energy[0], mo_occ[0], ehomo, elumo,
orbsyma, 'alpha-', verbose=self.verbose)
hf_symm._dump_mo_energy(mol, mo_energy[1], mo_occ[1], ehomo, elumo,
orbsymb, 'beta-', verbose=self.verbose)
if mo_coeff is not None and self.verbose >= logger.DEBUG:
ovlp_ao = self.get_ovlp()
ss, s = self.spin_square((mo_coeff[0][:,mo_occ[0]>0],
mo_coeff[1][:,mo_occ[1]>0]), ovlp_ao)
logger.debug(self, 'multiplicity <S^2> = %.8g 2S+1 = %.8g', ss, s)
return mo_occ
def _finalize(self):
uhf.UHF._finalize(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[1])
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
oa_sort = numpy.argsort(ea[self.mo_occ[0]>0 ].round(9), kind='stable')
va_sort = numpy.argsort(ea[self.mo_occ[0]==0].round(9), kind='stable')
ob_sort = numpy.argsort(eb[self.mo_occ[1]>0 ].round(9), kind='stable')
vb_sort = numpy.argsort(eb[self.mo_occ[1]==0].round(9), kind='stable')
idxa = numpy.arange(ea.size)
idxa = numpy.hstack((idxa[self.mo_occ[0]> 0][oa_sort],
idxa[self.mo_occ[0]==0][va_sort]))
idxb = numpy.arange(eb.size)
idxb = numpy.hstack((idxb[self.mo_occ[1]> 0][ob_sort],
idxb[self.mo_occ[1]==0][vb_sort]))
self.mo_energy = (ea[idxa], eb[idxb])
orbsyma, orbsymb = self.get_orbsym(self.mo_coeff)
orbsyma = orbsyma[idxa]
orbsymb = orbsymb[idxb]
degen_a = degen_b = None
if self.mol.groupname in ('Dooh', 'Coov'):
try:
degen_a = hf_symm.map_degeneracy(self.mo_energy[0], orbsyma)
degen_b = hf_symm.map_degeneracy(self.mo_energy[1], orbsymb)
except PointGroupSymmetryError:
logger.warn(self, 'Orbital degeneracy broken')
if degen_a is None or degen_b is None:
mo_a = lib.tag_array(self.mo_coeff[0][:,idxa], orbsym=orbsyma)
mo_b = lib.tag_array(self.mo_coeff[1][:,idxb], orbsym=orbsymb)
else:
mo_a = lib.tag_array(self.mo_coeff[0][:,idxa], orbsym=orbsyma,
degen_mapping=degen_a)
mo_b = lib.tag_array(self.mo_coeff[1][:,idxb], orbsym=orbsymb,
degen_mapping=degen_b)
self.mo_coeff = (mo_a, mo_b)
self.mo_occ = (self.mo_occ[0][idxa], self.mo_occ[1][idxb])
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
[docs]
@lib.with_doc(analyze.__doc__)
def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN,
**kwargs):
if verbose is None: verbose = self.verbose
return analyze(self, verbose, with_meta_lowdin, **kwargs)
[docs]
@lib.with_doc(get_irrep_nelec.__doc__)
def get_irrep_nelec(self, mol=None, mo_coeff=None, mo_occ=None, s=None):
if mol is None: mol = self.mol
if mo_occ is None: mo_occ = self.mo_occ
if mo_coeff is None: mo_coeff = self.mo_coeff
if s is None: s = self.get_ovlp()
return get_irrep_nelec(mol, mo_coeff, mo_occ, s)
[docs]
def get_orbsym(self, mo_coeff=None, s=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
if getattr(mo_coeff, 'orbsym', None) is not None:
return mo_coeff.orbsym
if s is None:
s = self.get_ovlp()
return get_orbsym(self.mol, mo_coeff, s)
orbsym = property(get_orbsym)
get_wfnsym = get_wfnsym
wfnsym = property(get_wfnsym)
canonicalize = canonicalize
UHF = SymAdaptedUHF
[docs]
class HF1e(UHF):
scf = uhf._hf1e_scf
del (WITH_META_LOWDIN)