def guess_wfnsym(self,
norb,
nelec,
fcivec=None,
orbsym=None,
wfnsym=None,
**kwargs):
'''
Guess point group symmetry of the FCI wavefunction. If fcivec is
given, the symmetry of fcivec is used. Otherwise the symmetry is
based on the HF determinant.
'''
if orbsym is None:
orbsym = self.orbsym
nelec = _unpack_nelec(nelec, self.spin)
if fcivec is None:
wfnsym = _id_wfnsym(self, norb, nelec, orbsym, wfnsym)
else:
# TODO: if wfnsym is given in the input, check whether the
# symmetry of fcivec is consistent with given wfnsym.
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, orbsym)
verbose = kwargs.get('verbose', None)
log = logger.new_logger(self, verbose)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def guess_wfnsym(self,
norb,
nelec,
fcivec=None,
orbsym=None,
wfnsym=None,
**kwargs):
'''
Guess point group symmetry of the FCI wavefunction. If fcivec is
given, the symmetry of fcivec is used. Otherwise the symmetry is
based on the HF determinant.
'''
if orbsym is None:
orbsym = self.orbsym
verbose = kwargs.get('verbose', None)
log = logger.new_logger(self, verbose)
nelec = _unpack_nelec(nelec, self.spin)
if fcivec is None:
# guess wfnsym if initial guess is not given
wfnsym = _id_wfnsym(self, norb, nelec, orbsym, wfnsym)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
elif wfnsym is None:
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, orbsym)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
else:
# verify if the input wfnsym is consistent with the symmetry of fcivec
neleca, nelecb = nelec
strsa = numpy.asarray(cistring.make_strings(range(norb), neleca))
strsb = numpy.asarray(cistring.make_strings(range(norb), nelecb))
na, nb = strsa.size, strsb.size
orbsym_in_d2h = numpy.asarray(orbsym) % 10
airreps = numpy.zeros(na, dtype=numpy.int32)
birreps = numpy.zeros(nb, dtype=numpy.int32)
for i, ir in enumerate(orbsym_in_d2h):
airreps[numpy.bitwise_and(strsa, 1 << i) > 0] ^= ir
birreps[numpy.bitwise_and(strsb, 1 << i) > 0] ^= ir
wfnsym = _id_wfnsym(self, norb, nelec, orbsym, wfnsym)
mask = (airreps.reshape(-1, 1) ^ birreps) == wfnsym
if isinstance(fcivec, numpy.ndarray) and fcivec.ndim <= 2:
fcivec = [fcivec]
if all(abs(c.reshape(na, nb)[mask]).max() < 1e-5 for c in fcivec):
raise RuntimeError(
'Input wfnsym is not consistent with fcivec coefficients')
return wfnsym
def guess_wfnsym(self, norb, nelec, fcivec=None, wfnsym=None, **kwargs):
if fcivec is None:
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, wfnsym)
else:
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, self.orbsym)
if 'verbose' in kwargs:
if isinstance(kwargs['verbose'], logger.Logger):
log = kwargs['verbose']
else:
log = logger.Logger(self.stdout, kwargs['verbose'])
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
else:
logger.debug(self, 'Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def guess_wfnsym(self, norb, nelec, fcivec=None, wfnsym=None, **kwargs):
if fcivec is None:
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, wfnsym)
else:
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, self.orbsym)
if 'verbose' in kwargs:
if isinstance(kwargs['verbose'], logger.Logger):
log = kwargs['verbose']
else:
log = logger.Logger(self.stdout, kwargs['verbose'])
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
else:
logger.debug(self, 'Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def guess_wfnsym(self,
norb,
nelec,
fcivec=None,
orbsym=None,
wfnsym=None,
**kwargs):
if orbsym is None:
orbsym = self.orbsym
if fcivec is None:
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, orbsym,
wfnsym)
else:
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, orbsym)
verbose = kwargs.get('verbose', None)
log = logger.new_logger(self, verbose)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def guess_wfnsym(self, norb, nelec, fcivec=None, orbsym=None, wfnsym=None,
**kwargs):
'''
Guess point group symmetry of the FCI wavefunction. If fcivec is
given, the symmetry of fcivec is used. Otherwise the symmetry is
based on the HF determinant.
'''
if orbsym is None:
orbsym = self.orbsym
nelec = _unpack_nelec(nelec, self.spin)
if fcivec is None:
wfnsym = _id_wfnsym(self, norb, nelec, orbsym, wfnsym)
else:
# TODO: if wfnsym is given in the input, check whether the
# symmetry of fcivec is consistent with given wfnsym.
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, orbsym)
verbose = kwargs.get('verbose', None)
log = logger.new_logger(self, verbose)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def guess_wfnsym(self, norb, nelec, fcivec=None, wfnsym=None, **kwargs):
'''
Guess point group symmetry of the FCI wavefunction. If fcivec is
given, the symmetry of fcivec is used. Otherwise the symmetry is
based on the HF determinant.
'''
if fcivec is None:
wfnsym = _id_wfnsym(self, norb, nelec, wfnsym)
else:
# TODO: if wfnsym is given in the input, check whether the
# symmetry of fcivec is consistent with given wfnsym.
wfnsym = addons.guess_wfnsym(fcivec, norb, nelec, self.orbsym)
if 'verbose' in kwargs:
if isinstance(kwargs['verbose'], logger.Logger):
log = kwargs['verbose']
else:
log = logger.Logger(self.stdout, kwargs['verbose'])
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
else:
logger.debug(self, 'Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym