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(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 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 = _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
