def get_occ(self, mo_energy=None, mo_coeff=None, orbsym=None):
if mo_energy is None: mo_energy = self.mo_energy
mol = self.mol
if mo_coeff is None or self._focka_ao is None:
mo_ea = mo_eb = mo_energy
else:
mo_ea = numpy.einsum('ik,ik->k', mo_coeff,
self._focka_ao.dot(mo_coeff))
mo_eb = numpy.einsum('ik,ik->k', mo_coeff,
self._fockb_ao.dot(mo_coeff))
nmo = mo_ea.size
mo_occ = numpy.zeros(nmo)
if orbsym is None:
if mo_coeff is not None:
orbsym = symm.label_orb_symm(self, mol.irrep_id, mol.symm_orb,
mo_coeff, self.get_ovlp(), False)
orbsym = numpy.asarray(orbsym)
else:
orbsym = [
numpy.repeat(ir, mol.symm_orb[i].shape[1])
for i, ir in enumerate(mol.irrep_id)
]
orbsym = numpy.hstack(orbsym)
else:
orbsym = numpy.asarray(orbsym)
assert (mo_energy.size == orbsym.size)
float_idx = []
neleca_fix = 0
nelecb_fix = 0
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idx = numpy.where(orbsym == 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]
mo_occ[ir_idx] = rohf._fill_rohf_occ(mo_energy[ir_idx],
mo_ea[ir_idx],
mo_eb[ir_idx], nelecb,
neleca - nelecb)
neleca_fix += neleca
nelecb_fix += nelecb
else:
float_idx.append(ir_idx)
nelec_float = mol.nelectron - neleca_fix - nelecb_fix
assert (nelec_float >= 0)
if len(float_idx) > 0:
float_idx = numpy.hstack(float_idx)
nopen = mol.spin - (neleca_fix - nelecb_fix)
ncore = (nelec_float - nopen) // 2
mo_occ[float_idx] = rohf._fill_rohf_occ(mo_energy[float_idx],
mo_ea[float_idx],
mo_eb[float_idx], ncore,
nopen)
ncore = self.nelec[1]
nocc = self.nelec[0]
nopen = nocc - ncore
vir_idx = (mo_occ == 0)
if self.verbose >= logger.INFO and nocc < nmo and ncore > 0:
ehomo = max(mo_energy[mo_occ > 0])
elumo = min(mo_energy[mo_occ == 0])
ndoccs = []
nsoccs = []
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idx = (orbsym == ir)
ndoccs.append(numpy.count_nonzero(mo_occ[ir_idx] == 2))
nsoccs.append(numpy.count_nonzero(mo_occ[ir_idx] == 1))
if ehomo in mo_energy[ir_idx]:
irhomo = irname
if elumo in mo_energy[ir_idx]:
irlumo = irname
# to help self.eigh compute orbital energy
self._irrep_doccs = ndoccs
self._irrep_soccs = nsoccs
logger.info(self, 'H**O (%s) = %.15g LUMO (%s) = %.15g', irhomo,
ehomo, irlumo, elumo)
logger.debug(self, 'double occ irrep_nelec = %s', ndoccs)
logger.debug(self, 'single occ irrep_nelec = %s', nsoccs)
#_dump_mo_energy(mol, mo_energy, mo_occ, ehomo, elumo, orbsym,
# verbose=self.verbose)
if nopen > 0:
core_idx = mo_occ == 2
open_idx = mo_occ == 1
vir_idx = mo_occ == 0
logger.debug(
self,
' Roothaan | alpha | beta'
)
logger.debug(self,
' Highest 2-occ = %18.15g | %18.15g | %18.15g',
max(mo_energy[core_idx]), max(mo_ea[core_idx]),
max(mo_eb[core_idx]))
logger.debug(self,
' Lowest 0-occ = %18.15g | %18.15g | %18.15g',
min(mo_energy[vir_idx]), min(mo_ea[vir_idx]),
min(mo_eb[vir_idx]))
for i in numpy.where(open_idx)[0]:
logger.debug(
self, ' 1-occ = %18.15g | %18.15g | %18.15g',
mo_energy[i], mo_ea[i], mo_eb[i])
numpy.set_printoptions(threshold=nmo)
logger.debug(self, ' Roothaan mo_energy =\n%s', mo_energy)
logger.debug1(self, ' alpha mo_energy =\n%s', mo_ea)
logger.debug1(self, ' beta mo_energy =\n%s', mo_eb)
numpy.set_printoptions(threshold=1000)
return mo_occ
def get_occ(self, mo_energy=None, mo_coeff=None, orbsym=None):
if mo_energy is None: mo_energy = self.mo_energy
mol = self.mol
if mo_coeff is None or self._focka_ao is None:
mo_ea = mo_eb = mo_energy
else:
mo_ea = numpy.einsum('ik,ik->k', mo_coeff, self._focka_ao.dot(mo_coeff))
mo_eb = numpy.einsum('ik,ik->k', mo_coeff, self._fockb_ao.dot(mo_coeff))
nmo = mo_ea.size
mo_occ = numpy.zeros(nmo)
if orbsym is None:
if mo_coeff is not None:
orbsym = symm.label_orb_symm(self, mol.irrep_id, mol.symm_orb,
mo_coeff, self.get_ovlp(), False)
orbsym = numpy.asarray(orbsym)
else:
orbsym = [numpy.repeat(ir, mol.symm_orb[i].shape[1])
for i, ir in enumerate(mol.irrep_id)]
orbsym = numpy.hstack(orbsym)
else:
orbsym = numpy.asarray(orbsym)
assert(mo_energy.size == orbsym.size)
float_idx = []
neleca_fix = 0
nelecb_fix = 0
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idx = numpy.where(orbsym == 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]
mo_occ[ir_idx] = rohf._fill_rohf_occ(mo_energy[ir_idx],
mo_ea[ir_idx], mo_eb[ir_idx],
nelecb, neleca-nelecb)
neleca_fix += neleca
nelecb_fix += nelecb
else:
float_idx.append(ir_idx)
nelec_float = mol.nelectron - neleca_fix - nelecb_fix
assert(nelec_float >= 0)
if len(float_idx) > 0:
float_idx = numpy.hstack(float_idx)
nopen = mol.spin - (neleca_fix - nelecb_fix)
ncore = (nelec_float - nopen)//2
mo_occ[float_idx] = rohf._fill_rohf_occ(mo_energy[float_idx],
mo_ea[float_idx],
mo_eb[float_idx],
ncore, nopen)
ncore = self.nelec[1]
nocc = self.nelec[0]
nopen = nocc - ncore
vir_idx = (mo_occ==0)
if self.verbose >= logger.INFO and nocc < nmo and ncore > 0:
ehomo = max(mo_energy[mo_occ> 0])
elumo = min(mo_energy[mo_occ==0])
ndoccs = []
nsoccs = []
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idx = (orbsym == ir)
ndoccs.append(numpy.count_nonzero(mo_occ[ir_idx]==2))
nsoccs.append(numpy.count_nonzero(mo_occ[ir_idx]==1))
if ehomo in mo_energy[ir_idx]:
irhomo = irname
if elumo in mo_energy[ir_idx]:
irlumo = irname
# to help self.eigh compute orbital energy
self._irrep_doccs = ndoccs
self._irrep_soccs = nsoccs
logger.info(self, 'H**O (%s) = %.15g LUMO (%s) = %.15g',
irhomo, ehomo, irlumo, elumo)
logger.debug(self, 'double occ irrep_nelec = %s', ndoccs)
logger.debug(self, 'single occ irrep_nelec = %s', nsoccs)
#_dump_mo_energy(mol, mo_energy, mo_occ, ehomo, elumo, orbsym,
# verbose=self.verbose)
if nopen > 0:
core_idx = mo_occ == 2
open_idx = mo_occ == 1
vir_idx = mo_occ == 0
logger.debug(self, ' Roothaan | alpha | beta')
logger.debug(self, ' Highest 2-occ = %18.15g | %18.15g | %18.15g',
max(mo_energy[core_idx]),
max(mo_ea[core_idx]), max(mo_eb[core_idx]))
logger.debug(self, ' Lowest 0-occ = %18.15g | %18.15g | %18.15g',
min(mo_energy[vir_idx]),
min(mo_ea[vir_idx]), min(mo_eb[vir_idx]))
for i in numpy.where(open_idx)[0]:
logger.debug(self, ' 1-occ = %18.15g | %18.15g | %18.15g',
mo_energy[i], mo_ea[i], mo_eb[i])
numpy.set_printoptions(threshold=nmo)
logger.debug(self, ' Roothaan mo_energy =\n%s', mo_energy)
logger.debug1(self, ' alpha mo_energy =\n%s', mo_ea)
logger.debug1(self, ' beta mo_energy =\n%s', mo_eb)
numpy.set_printoptions(threshold=1000)
return mo_occ
def get_occ(self, mo_energy=None, mo_coeff=None):
if mo_energy is None: mo_energy = self.mo_energy
mol = self.mol
if not self.mol.symmetry:
return rohf.ROHF.get_occ(self, mo_energy, mo_coeff)
if hasattr(mo_energy, 'mo_ea'):
mo_ea = mo_energy.mo_ea
mo_eb = mo_energy.mo_eb
else:
mo_ea = mo_eb = mo_energy
nmo = mo_ea.size
mo_occ = numpy.zeros(nmo)
orbsym = get_orbsym(self.mol, mo_coeff)
rest_idx = numpy.ones(mo_occ.size, dtype=bool)
neleca_fix = 0
nelecb_fix = 0
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
if irname in self.irrep_nelec:
ir_idx = numpy.where(orbsym == ir)[0]
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]
mo_occ[ir_idx] = rohf._fill_rohf_occ(mo_energy[ir_idx],
mo_ea[ir_idx],
mo_eb[ir_idx], nelecb,
neleca - nelecb)
neleca_fix += neleca
nelecb_fix += nelecb
rest_idx[ir_idx] = False
nelec_float = mol.nelectron - neleca_fix - nelecb_fix
assert (nelec_float >= 0)
if len(rest_idx) > 0:
rest_idx = numpy.where(rest_idx)[0]
nopen = mol.spin - (neleca_fix - nelecb_fix)
ncore = (nelec_float - nopen) // 2
mo_occ[rest_idx] = rohf._fill_rohf_occ(mo_energy[rest_idx],
mo_ea[rest_idx],
mo_eb[rest_idx], ncore,
nopen)
if self.nelec is None:
nelec = self.mol.nelec
else:
nelec = self.nelec
ncore = nelec[1]
nocc = nelec[0]
nopen = nocc - ncore
vir_idx = (mo_occ == 0)
if self.verbose >= logger.INFO and nocc < nmo and ncore > 0:
ehomo = max(mo_energy[~vir_idx])
elumo = min(mo_energy[vir_idx])
ndoccs = []
nsoccs = []
for i, ir in enumerate(mol.irrep_id):
irname = mol.irrep_name[i]
ir_idx = (orbsym == ir)
ndoccs.append(numpy.count_nonzero(mo_occ[ir_idx] == 2))
nsoccs.append(numpy.count_nonzero(mo_occ[ir_idx] == 1))
if ehomo in mo_energy[ir_idx]:
irhomo = irname
if elumo in mo_energy[ir_idx]:
irlumo = irname
# to help self.eigh compute orbital energy
self._irrep_doccs = ndoccs
self._irrep_soccs = nsoccs
logger.info(self, 'H**O (%s) = %.15g LUMO (%s) = %.15g', irhomo,
ehomo, irlumo, elumo)
logger.debug(self, 'double occ irrep_nelec = %s', ndoccs)
logger.debug(self, 'single occ irrep_nelec = %s', nsoccs)
#_dump_mo_energy(mol, mo_energy, mo_occ, ehomo, elumo, orbsym,
# verbose=self.verbose)
if nopen > 0:
core_idx = mo_occ == 2
open_idx = mo_occ == 1
vir_idx = mo_occ == 0
logger.debug(
self,
' Roothaan | alpha | beta'
)
logger.debug(self,
' Highest 2-occ = %18.15g | %18.15g | %18.15g',
max(mo_energy[core_idx]), max(mo_ea[core_idx]),
max(mo_eb[core_idx]))
logger.debug(self,
' Lowest 0-occ = %18.15g | %18.15g | %18.15g',
min(mo_energy[vir_idx]), min(mo_ea[vir_idx]),
min(mo_eb[vir_idx]))
for i in numpy.where(open_idx)[0]:
logger.debug(
self, ' 1-occ = %18.15g | %18.15g | %18.15g',
mo_energy[i], mo_ea[i], mo_eb[i])
numpy.set_printoptions(threshold=nmo)
logger.debug(self, ' Roothaan mo_energy =\n%s', mo_energy)
logger.debug1(self, ' alpha mo_energy =\n%s', mo_ea)
logger.debug1(self, ' beta mo_energy =\n%s', mo_eb)
numpy.set_printoptions(threshold=1000)
return mo_occ
