def analyze(casscf,
mo_coeff=None,
ci=None,
verbose=None,
large_ci_tol=LARGE_CI_TOL,
with_meta_lowdin=WITH_META_LOWDIN,
**kwargs):
from pyscf.lo import orth
from pyscf.tools import dump_mat
from pyscf.mcscf import addons
log = logger.new_logger(casscf, verbose)
if mo_coeff is None: mo_coeff = casscf.mo_coeff
if ci is None: ci = casscf.ci
nelecas = casscf.nelecas
ncas = casscf.ncas
ncore = casscf.ncore
nocc = ncore + ncas
mocore = mo_coeff[:, :ncore]
mocas = mo_coeff[:, ncore:nocc]
label = casscf.mol.ao_labels()
if (isinstance(ci, (list, tuple)) and
not isinstance(casscf.fcisolver, addons.StateAverageFCISolver)):
log.warn(
'Mulitple states found in CASCI/CASSCF solver. Density '
'matrix of the first state is generated in .analyze() function.')
civec = ci[0]
else:
civec = ci
if getattr(casscf.fcisolver, 'make_rdm1s', None):
casdm1a, casdm1b = casscf.fcisolver.make_rdm1s(civec, ncas, nelecas)
casdm1 = casdm1a + casdm1b
dm1b = numpy.dot(mocore, mocore.T)
dm1a = dm1b + reduce(numpy.dot, (mocas, casdm1a, mocas.T))
dm1b += reduce(numpy.dot, (mocas, casdm1b, mocas.T))
dm1 = dm1a + dm1b
if log.verbose >= logger.DEBUG2:
log.info('alpha density matrix (on AO)')
dump_mat.dump_tri(log.stdout, dm1a, label, **kwargs)
log.info('beta density matrix (on AO)')
dump_mat.dump_tri(log.stdout, dm1b, label, **kwargs)
else:
casdm1 = casscf.fcisolver.make_rdm1(civec, ncas, nelecas)
dm1a = (numpy.dot(mocore, mocore.T) * 2 +
reduce(numpy.dot, (mocas, casdm1, mocas.T)))
dm1b = None
dm1 = dm1a
if log.verbose >= logger.INFO:
ovlp_ao = casscf._scf.get_ovlp()
# note the last two args of ._eig for mc1step_symm
occ, ucas = casscf._eig(-casdm1, ncore, nocc)
log.info('Natural occ %s', str(-occ))
mocas = numpy.dot(mocas, ucas)
if with_meta_lowdin:
log.info(
'Natural orbital (expansion on meta-Lowdin AOs) in CAS space')
orth_coeff = orth.orth_ao(casscf.mol, 'meta_lowdin', s=ovlp_ao)
mocas = reduce(numpy.dot, (orth_coeff.T, ovlp_ao, mocas))
else:
log.info('Natural orbital (expansion on AOs) in CAS space')
dump_mat.dump_rec(log.stdout, mocas, label, start=1, **kwargs)
if log.verbose >= logger.DEBUG2:
if not casscf.natorb:
log.debug2(
'NOTE: mc.mo_coeff in active space is different to '
'the natural orbital coefficients printed in above.')
if with_meta_lowdin:
c = reduce(numpy.dot, (orth_coeff.T, ovlp_ao, mo_coeff))
log.debug2('MCSCF orbital (expansion on meta-Lowdin AOs)')
else:
c = mo_coeff
log.debug2('MCSCF orbital (expansion on AOs)')
dump_mat.dump_rec(log.stdout, c, label, start=1, **kwargs)
if casscf._scf.mo_coeff is not None:
addons.map2hf(casscf, casscf._scf.mo_coeff)
if getattr(casscf.fcisolver, 'large_ci', None) and ci is not None:
log.info('** Largest CI components **')
if isinstance(ci, (tuple, list)):
for i, civec in enumerate(ci):
res = casscf.fcisolver.large_ci(civec,
casscf.ncas,
casscf.nelecas,
large_ci_tol,
return_strs=False)
log.info(
' [alpha occ-orbitals] [beta occ-orbitals] state %-3d CI coefficient',
i)
for c, ia, ib in res:
log.info(' %-20s %-30s %.12f', ia, ib, c)
else:
log.info(
' [alpha occ-orbitals] [beta occ-orbitals] CI coefficient'
)
res = casscf.fcisolver.large_ci(ci,
casscf.ncas,
casscf.nelecas,
large_ci_tol,
return_strs=False)
for c, ia, ib in res:
log.info(' %-20s %-30s %.12f', ia, ib, c)
if with_meta_lowdin:
casscf._scf.mulliken_meta(casscf.mol, dm1, s=ovlp_ao, verbose=log)
else:
casscf._scf.mulliken_pop(casscf.mol, dm1, s=ovlp_ao, verbose=log)
return dm1a, dm1b
def analyze(casscf, mo_coeff=None, ci=None, verbose=None,
large_ci_tol=LARGE_CI_TOL, with_meta_lowdin=WITH_META_LOWDIN,
**kwargs):
from pyscf.lo import orth
from pyscf.tools import dump_mat
from pyscf.mcscf import addons
log = logger.new_logger(casscf, verbose)
if mo_coeff is None: mo_coeff = casscf.mo_coeff
if ci is None: ci = casscf.ci
nelecas = casscf.nelecas
ncas = casscf.ncas
ncore = casscf.ncore
nocc = ncore + ncas
mocore = mo_coeff[:,:ncore]
mocas = mo_coeff[:,ncore:nocc]
label = casscf.mol.ao_labels()
if (isinstance(ci, (list, tuple)) and
not isinstance(casscf.fcisolver, addons.StateAverageFCISolver)):
log.warn('Mulitple states found in CASCI/CASSCF solver. Density '
'matrix of first state is generated in .analyze() function.')
civec = ci[0]
else:
civec = ci
if getattr(casscf.fcisolver, 'make_rdm1s', None):
casdm1a, casdm1b = casscf.fcisolver.make_rdm1s(civec, ncas, nelecas)
casdm1 = casdm1a + casdm1b
dm1b = numpy.dot(mocore, mocore.T)
dm1a = dm1b + reduce(numpy.dot, (mocas, casdm1a, mocas.T))
dm1b += reduce(numpy.dot, (mocas, casdm1b, mocas.T))
dm1 = dm1a + dm1b
if log.verbose >= logger.DEBUG2:
log.info('alpha density matrix (on AO)')
dump_mat.dump_tri(log.stdout, dm1a, label, **kwargs)
log.info('beta density matrix (on AO)')
dump_mat.dump_tri(log.stdout, dm1b, label, **kwargs)
else:
casdm1 = casscf.fcisolver.make_rdm1(civec, ncas, nelecas)
dm1a =(numpy.dot(mocore, mocore.T) * 2
+ reduce(numpy.dot, (mocas, casdm1, mocas.T)))
dm1b = None
dm1 = dm1a
if log.verbose >= logger.INFO:
ovlp_ao = casscf._scf.get_ovlp()
# note the last two args of ._eig for mc1step_symm
occ, ucas = casscf._eig(-casdm1, ncore, nocc)
log.info('Natural occ %s', str(-occ))
mocas = numpy.dot(mocas, ucas)
if with_meta_lowdin:
log.info('Natural orbital (expansion on meta-Lowdin AOs) in CAS space')
orth_coeff = orth.orth_ao(casscf.mol, 'meta_lowdin', s=ovlp_ao)
mocas = reduce(numpy.dot, (orth_coeff.T, ovlp_ao, mocas))
else:
log.info('Natural orbital (expansion on AOs) in CAS space')
dump_mat.dump_rec(log.stdout, mocas, label, start=1, **kwargs)
if log.verbose >= logger.DEBUG2:
if not casscf.natorb:
log.debug2('NOTE: mc.mo_coeff in active space is different to '
'the natural orbital coefficients printed in above.')
if with_meta_lowdin:
c = reduce(numpy.dot, (orth_coeff.T, ovlp_ao, mo_coeff))
log.debug2('MCSCF orbital (expansion on meta-Lowdin AOs)')
else:
c = mo_coeff
log.debug2('MCSCF orbital (expansion on AOs)')
dump_mat.dump_rec(log.stdout, c, label, start=1, **kwargs)
if casscf._scf.mo_coeff is not None:
addons.map2hf(casscf, casscf._scf.mo_coeff)
if getattr(casscf.fcisolver, 'large_ci', None) and ci is not None:
log.info('** Largest CI components **')
if isinstance(ci, (tuple, list)):
for i, civec in enumerate(ci):
res = casscf.fcisolver.large_ci(civec, casscf.ncas, casscf.nelecas,
large_ci_tol, return_strs=False)
log.info(' [alpha occ-orbitals] [beta occ-orbitals] state %-3d CI coefficient', i)
for c,ia,ib in res:
log.info(' %-20s %-30s %.12f', ia, ib, c)
else:
log.info(' [alpha occ-orbitals] [beta occ-orbitals] CI coefficient')
res = casscf.fcisolver.large_ci(ci, casscf.ncas, casscf.nelecas,
large_ci_tol, return_strs=False)
for c,ia,ib in res:
log.info(' %-20s %-30s %.12f', ia, ib, c)
if with_meta_lowdin:
casscf._scf.mulliken_meta(casscf.mol, dm1, s=ovlp_ao, verbose=log)
else:
casscf._scf.mulliken_pop(casscf.mol, dm1, s=ovlp_ao, verbose=log)
return dm1a, dm1b
