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)
elif wfnsym is None:
strsa, strsb = getattr(fcivec, '_strs', self._strs)
if isinstance(fcivec, numpy.ndarray) and fcivec.ndim <= 2:
wfnsym = addons._guess_wfnsym(fcivec, strsa, strsb, orbsym)
else:
wfnsym = [
addons._guess_wfnsym(c, strsa, strsb, orbsym)
for c in fcivec
]
if any(wfnsym[0] != x for x in wfnsym):
warnings.warn(
'Different wfnsym %s found in different CI vecotrs' %
wfnsym)
wfnsym = wfnsym[0]
else:
strsa, strsb = getattr(fcivec, '_strs', self._strs)
na, nb = strsa.size, strsb.size
orbsym_in_d2h = numpy.asarray(orbsym) % 10 # convert to D2h irreps
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 = direct_spin1_symm._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')
verbose = kwargs.get('verbose', None)
log = logger.new_logger(self, verbose)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag):
'''Initial guess is the single Slater determinant
'''
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
ci0 = direct_spin1_symm._get_init_guess(ci_strs[0], ci_strs[1],
nroots, hdiag, self.orbsym, wfnsym)
return [select_ci._as_SCIvector(x, ci_strs) for x in ci0]
def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
ecore=0, **kwargs):
assert(len(orbsym) == norb)
cis = FCISolver(None)
cis.level_shift = level_shift
cis.conv_tol = tol
cis.lindep = lindep
cis.max_cycle = max_cycle
cis.max_space = max_space
cis.nroots = nroots
cis.davidson_only = davidson_only
cis.pspace_size = pspace_size
cis.orbsym = orbsym
cis.wfnsym = wfnsym
unknown = {}
for k, v in kwargs.items():
setattr(cis, k, v)
if not hasattr(cis, k):
unknown[k] = v
if unknown:
sys.stderr.write('Unknown keys %s for FCI kernel %s\n' %
(str(unknown.keys()), __name__))
wfnsym = direct_spin1_symm._id_wfnsym(cis, norb, nelec, cis.wfnsym)
if cis.wfnsym is not None and ci0 is None:
ci0 = addons.symm_initguess(norb, nelec, orbsym, wfnsym)
e, c = cis.kernel(h1e, eri, norb, nelec, ci0, ecore=ecore, **unknown)
return e, c
def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag):
'''Initial guess is the single Slater determinant
'''
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
ci0 = direct_spin1_symm._get_init_guess(ci_strs[0], ci_strs[1],
nroots, hdiag, self.orbsym, wfnsym)
return [select_ci._as_SCIvector(x, ci_strs) for x in ci0]
def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=.001, tol=1e-10,
lindep=1e-14, max_cycle=50, nroots=1, orbsym=[], wfnsym=None,
**kwargs):
cis = FCISolver(None)
cis.level_shift = level_shift
cis.orbsym = orbsym
cis.conv_tol = tol
cis.lindep = lindep
cis.max_cycle = max_cycle
cis.wfnsym = wfnsym
cis.nroots = nroots
unknown = []
for k, v in kwargs.items():
setattr(cis, k, v)
if not hasattr(cis, k):
unknown.append(k)
if unknown:
sys.stderr.write('Unknown keys %s for FCI kernel %s\n' %
(str(unknown), __name__))
wfnsym = direct_spin1_symm._id_wfnsym(cis, norb, nelec, cis.wfnsym)
if cis.wfnsym is not None and ci0 is None:
ci0 = addons.symm_initguess(norb, nelec, orbsym, wfnsym)
e, c = direct_spin0.kernel_ms0(cis, h1e, eri, norb, nelec, ci0=ci0)
if cis.wfnsym is not None:
if cis.nroots > 1:
c = [addons.symmetrize_wfn(ci, norb, nelec, orbsym, wfnsym)
for ci in c]
else:
c = addons.symmetrize_wfn(c, norb, nelec, orbsym, wfnsym)
return e, c
def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10,
lindep=1e-14, max_cycle=50, max_space=12, nroots=1,
davidson_only=False, pspace_size=400, orbsym=None, wfnsym=None,
ecore=0, **kwargs):
assert(len(orbsym) == norb)
cis = FCISolver(None)
cis.level_shift = level_shift
cis.conv_tol = tol
cis.lindep = lindep
cis.max_cycle = max_cycle
cis.max_space = max_space
cis.nroots = nroots
cis.davidson_only = davidson_only
cis.pspace_size = pspace_size
cis.orbsym = orbsym
cis.wfnsym = wfnsym
unknown = {}
for k, v in kwargs.items():
setattr(cis, k, v)
if not hasattr(cis, k):
unknown[k] = v
if unknown:
sys.stderr.write('Unknown keys %s for FCI kernel %s\n' %
(str(unknown.keys()), __name__))
wfnsym = direct_spin1_symm._id_wfnsym(cis, norb, nelec, cis.wfnsym)
if cis.wfnsym is not None and ci0 is None:
ci0 = addons.symm_initguess(norb, nelec, orbsym, wfnsym)
e, c = cis.kernel(h1e, eri, norb, nelec, ci0, ecore=ecore, **unknown)
return e, c
def get_init_guess(self, norb, nelec, nroots, hdiag_csf):
''' The existing _get_init_guess function will work in the csf basis if I pass it with na, nb = ncsf, 1. This might change in future PySCF versions though.
...For point-group symmetry, I pass the direct_spin1.py version of _get_init_guess with na, nb = ncsf_sym, 1 and hdiag_csf including only csfs of the right point-group symmetry.
This should clean up the symmetry-breaking "noise" in direct_spin0_symm.py! '''
wfnsym = _id_wfnsym(self, norb, nelec, self.orbsym, self.wfnsym)
wfnsym_str = symm.irrep_id2name (self.mol.groupname, wfnsym)
self.check_mask_cache ()
idx_sym = self.confsym[self.econf_csf_mask] == wfnsym
return get_init_guess (norb, nelec, nroots, hdiag_csf, smult=self.smult, csd_mask=self.csd_mask,
wfnsym_str=wfnsym_str, idx_sym=idx_sym)
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 contract_2e(self,
eri,
fcivec,
norb,
nelec,
link_index=None,
orbsym=None,
wfnsym=None,
**kwargs):
if orbsym is None: orbsym = self.orbsym
if wfnsym is None: wfnsym = self.wfnsym
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, wfnsym)
return contract_2e(eri, fcivec, norb, nelec, link_index, orbsym,
wfnsym, **kwargs)
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:
strsa, strsb = getattr(fcivec, '_strs', self._strs)
wfnsym = addons._guess_wfnsym(fcivec, strsa, strsb, 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):
if orbsym is None:
orbsym = self.orbsym
if fcivec is None:
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, orbsym,
wfnsym)
else:
strsa, strsb = getattr(fcivec, '_strs', self._strs)
wfnsym = addons._guess_wfnsym(fcivec, strsa, strsb, orbsym)
verbose = kwargs.get('verbose', None)
log = logger.new_logger(self, verbose)
log.debug('Guessing CI wfn symmetry = %s', wfnsym)
return wfnsym
def kernel(self, h1e, eri, norb, nelec, ci0=None,
tol=None, lindep=None, max_cycle=None, max_space=None,
nroots=None, davidson_only=None, pspace_size=None,
orbsym=None, wfnsym=None, **kwargs):
if nroots is None: nroots = self.nroots
if orbsym is not None:
self.orbsym, orbsym_bak = orbsym, self.orbsym
if wfnsym is not None:
self.wfnsym, wfnsym_bak = wfnsym, self.wfnsym
else:
wfnsym_bak = None
if self.verbose > logger.QUIET:
pyscf.gto.mole.check_sanity(self, self._keys, self.stdout)
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
if 'verbose' in kwargs:
if isinstance(kwargs['verbose'], logger.Logger):
log = kwargs['verbose']
else:
log = logger.Logger(self.stdout, kwargs['verbose'])
log.debug('total symmetry = %s', wfnsym)
else:
logger.debug(self, 'total symmetry = %s', wfnsym)
e, c = direct_spin0.kernel_ms0(self, h1e, eri, norb, nelec, ci0,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, **kwargs)
if self.wfnsym is not None:
if self.nroots > 1:
c = [addons.symmetrize_wfn(ci, norb, nelec, self.orbsym, wfnsym)
for ci in c]
else:
c = addons.symmetrize_wfn(c, norb, nelec, self.orbsym, wfnsym)
if orbsym is not None:
self.orbsym = orbsym_bak
if wfnsym_bak is not None:
self.wfnsym = wfnsym_bak
return e, c
def kernel(self, h1e, eri, norb, nelec, ci0=None, **kwargs):
if self.verbose > logger.QUIET:
pyscf.gto.mole.check_sanity(self, self._keys, self.stdout)
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
if 'verbose' in kwargs:
if isinstance(kwargs['verbose'], logger.Logger):
log = kwargs['verbose']
else:
log = logger.Logger(self.stdout, kwargs['verbose'])
log.debug('total symmetry = %s',
symm.irrep_id2name(self.mol.groupname, wfnsym))
else:
logger.debug(self, 'total symmetry = %s',
symm.irrep_id2name(self.mol.groupname, wfnsym))
e, c = direct_spin0.kernel_ms0(self, h1e, eri, norb, nelec, ci0,
**kwargs)
if self.wfnsym is not None:
if self.nroots > 1:
c = [addons.symmetrize_wfn(ci, norb, nelec, self.orbsym, wfnsym)
for ci in c]
else:
c = addons.symmetrize_wfn(c, norb, nelec, self.orbsym, wfnsym)
return e, c
def get_init_guess(self, norb, nelec, nroots, hdiag):
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
return get_init_guess(norb, nelec, nroots, hdiag, self.orbsym, wfnsym)
def get_init_guess(self, norb, nelec, nroots, hdiag):
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
return get_init_guess(norb, nelec, nroots, hdiag, self.orbsym, wfnsym)
