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
self.check_sanity()
wfnsym = self.guess_wfnsym(norb, nelec, ci0, self.wfnsym, **kwargs)
e, c = direct_spin0.kernel_ms0(self, h1e, eri, norb, nelec, ci0, None,
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(h1e, eri, norb, nelec, ci0=None, level_shift=.001, tol=1e-10,
lindep=1e-14, max_cycle=50, nroots=1, orbsym=[], wfnsym=None,
**kwargs):
assert(len(orbsym) == norb)
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 = _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_spin1.kernel_ms1(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(self, h1e, eri, norb, nelec, ci0=None, **kwargs):
if self.verbose > logger.QUIET:
pyscf.gto.mole.check_sanity(self, self._keys, self.stdout)
wfnsym = _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_spin1.kernel_ms1(self, h1e, eri, norb, nelec, ci0,
**kwargs)
if self.wfnsym is not None:
# should I remove the non-symmetric contributions in each
# call of contract_2e?
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 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.WARN:
self.check_sanity()
wfnsym = self.guess_wfnsym(norb, nelec, ci0, self.wfnsym, **kwargs)
e, c = direct_spin1.kernel_ms1(self, h1e, eri, norb, nelec, ci0, None,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, **kwargs)
if self.wfnsym is not None:
# should I remove the non-symmetric contributions in each
# call of contract_2e?
if 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,
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
if self.verbose >= logger.WARN:
self.check_sanity()
wfnsym0 = self.guess_wfnsym(norb, nelec, ci0, self.wfnsym, **kwargs)
e, c = direct_spin1.kernel_ms1(self, h1e, eri, norb, nelec, ci0, None,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, **kwargs)
if self.wfnsym is not None:
# should I remove the non-symmetric contributions in each
# call of contract_2e?
if nroots > 1:
c = [addons.symmetrize_wfn(ci, norb, nelec, self.orbsym, wfnsym0)
for ci in c]
else:
c = addons.symmetrize_wfn(c, norb, nelec, self.orbsym, wfnsym0)
if orbsym is not None:
self.orbsym = orbsym_bak
if wfnsym is not None:
self.wfnsym = wfnsym_bak
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=[],
wfnsym=None,
**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 = _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, **unknown)
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(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 = _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_spin1.kernel_ms1(self, h1e, eri, norb, nelec, ci0,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, **kwargs)
if self.wfnsym is not None:
# should I remove the non-symmetric contributions in each
# call of contract_2e?
if 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(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=[], wfnsym=None,
**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, **unknown)
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
norb, nelec = 7, (4, 4)
strs = cistring.gen_strings4orblist(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .2
strsb = strs[mask]
ci_strs = (strsa, strsb)
civec_strs = selected_ci._as_SCIvector(
numpy.random.random((len(strsa), len(strsb))), ci_strs)
orbsym = (numpy.random.random(norb) * 4).astype(int)
nn = norb * (norb + 1) // 2
eri = (numpy.random.random(nn * (nn + 1) // 2) - .2)**3
ci0 = selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec)
e1 = numpy.dot(
civec_strs.ravel(),
contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel())
e2 = numpy.dot(
ci0.ravel(),
direct_spin1_symm.contract_2e(eri, ci0, norb, nelec,
orbsym=orbsym).ravel())
print(e1 - e2)
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['O', (0., 0., 0.)],
m = scf.RHF(mol)
ehf = m.scf()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron - 1
h1e = reduce(numpy.dot, (m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff))
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
numpy.random.seed(1)
na = cistring.num_strings(norb, nelec // 2 + 1)
nb = cistring.num_strings(norb, nelec // 2)
fcivec = numpy.random.random((na, nb))
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, m.mo_coeff)
cis = FCISolver(mol)
cis.orbsym = orbsym
fcivec = addons.symmetrize_wfn(fcivec, norb, nelec, cis.orbsym, wfnsym=0)
ci1 = cis.contract_2e(eri,
fcivec,
norb,
nelec,
orbsym=cis.orbsym,
wfnsym=0)
ci1ref = direct_spin1.contract_2e(eri, fcivec, norb, nelec)
print(numpy.allclose(ci1ref, ci1))
ci1 = contract_2e(eri, fcivec, norb, nelec, orbsym=orbsym)
ci1ref = direct_spin1.contract_2e(eri, fcivec, norb, nelec)
print(numpy.allclose(ci1ref, ci1))
cis.wfnsym = 3
e = cis.kernel(h1e,
m = scf.RHF(mol)
ehf = m.scf()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron-1
h1e = reduce(numpy.dot, (m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff))
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
numpy.random.seed(1)
na = cistring.num_strings(norb, nelec//2+1)
nb = cistring.num_strings(norb, nelec//2)
fcivec = numpy.random.random((na,nb))
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, m.mo_coeff)
cis = FCISolver(mol)
cis.orbsym = orbsym
fcivec = addons.symmetrize_wfn(fcivec, norb, nelec, cis.orbsym, wfnsym=0)
ci1 = cis.contract_2e(eri, fcivec, norb, nelec, orbsym=cis.orbsym, wfnsym=0)
ci1ref = direct_spin1.contract_2e(eri, fcivec, norb, nelec)
print(numpy.allclose(ci1ref, ci1))
ci1 = contract_2e(eri, fcivec, norb, nelec, orbsym=orbsym)
ci1ref = direct_spin1.contract_2e(eri, fcivec, norb, nelec)
print(numpy.allclose(ci1ref, ci1))
cis.wfnsym = 3
e = cis.kernel(h1e, eri, norb, nelec, ecore=m.energy_nuc(), davidson_only=True)[0]
print(e, e - -74.695029029452357)
mol.atom = [['H', (0, 0, i)] for i in range(8)]
mol.basis = {'H': 'sto-3g'}
mol.symmetry = True
norb, nelec = 7, (4,4)
strs = cistring.gen_strings4orblist(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .2
strsb = strs[mask]
ci_strs = (strsa, strsb)
civec_strs = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs)
orbsym = (numpy.random.random(norb) * 4).astype(int)
nn = norb*(norb+1)//2
eri = (numpy.random.random(nn*(nn+1)//2)-.2)**3
ci0 = selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec)
e1 = numpy.dot(civec_strs.ravel(), contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel())
e2 = numpy.dot(ci0.ravel(), direct_spin1_symm.contract_2e(eri, ci0, norb, nelec, orbsym=orbsym).ravel())
print(e1-e2)
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = 'sto-3g'
mol.symmetry = 1
mol.build()
