def analyze(mf, verbose=logger.DEBUG, **kwargs):
mol = mf.mol
if not mol.symmetry:
return ghf.analyze(mf, verbose, **kwargs)
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:
nirrep = len(mol.irrep_id)
orbsym = get_orbsym(mf.mol, mo_coeff, ovlp_ao, False)
wfnsym = 0
noccs = [sum(orbsym[mo_occ>0]==ir) for ir in mol.irrep_id]
log.note('total symmetry = %s', symm.irrep_id2name(mol.groupname, wfnsym))
log.note('occupancy for each irrep: ' + (' %4s'*nirrep), *mol.irrep_name)
log.note('double occ ' + (' %4d'*nirrep), *noccs)
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(orbsym):
if j in irorbcnt:
irorbcnt[j] += 1
else:
irorbcnt[j] = 1
log.note('MO #%d (%s #%d), energy= %.15g occ= %g',
k+1, irname_full[j], irorbcnt[j], mo_energy[k], mo_occ[k])
dm = mf.make_rdm1(mo_coeff, mo_occ)
return mf.mulliken_meta(mol, dm, s=ovlp_ao, verbose=log)
def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN,
**kwargs):
mol = mf.mol
if not mol.symmetry:
return ghf.analyze(mf, verbose, **kwargs)
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:
nirrep = len(mol.irrep_id)
orbsym = get_orbsym(mf.mol, mo_coeff, ovlp_ao, False)
wfnsym = 0
noccs = [sum(orbsym[mo_occ>0]==ir) for ir in mol.irrep_id]
log.note('total symmetry = %s', symm.irrep_id2name(mol.groupname, wfnsym))
log.note('occupancy for each irrep: ' + (' %4s'*nirrep), *mol.irrep_name)
log.note('double occ ' + (' %4d'*nirrep), *noccs)
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(orbsym):
if j in irorbcnt:
irorbcnt[j] += 1
else:
irorbcnt[j] = 1
log.note('MO #%d (%s #%d), energy= %.15g occ= %g',
k+MO_BASE, irname_full[j], irorbcnt[j], mo_energy[k],
mo_occ[k])
dm = mf.make_rdm1(mo_coeff, mo_occ)
dip = mf.dip_moment(mol, dm, verbose=log)
if with_meta_lowdin:
pop_and_chg = mf.mulliken_meta(mol, dm, s=ovlp_ao, verbose=log)
else:
pop_and_chg = mf.mulliken_pop(mol, dm, s=ovlp_ao, verbose=log)
return pop_and_chg, dip