def get_init_guess(norb,
nelec,
nroots,
hdiag_csf,
smult,
csd_mask,
wfnsym_str=None,
idx_sym=None):
''' 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_spin1_symm.py! '''
neleca, nelecb = _unpack_nelec(nelec)
ncsf_tot = count_all_csfs(norb, neleca, nelecb, smult)
if idx_sym is None:
ncsf_sym = ncsf_tot
ci = _get_init_guess(ncsf_sym, 1, nroots, hdiag_csf)
else:
ncsf_sym = np.count_nonzero(idx_sym)
assert (
ncsf_sym >= nroots
), "Can't find {} roots among only {} CSFs of symmetry {}".format(
nroots, ncsf_sym, wfnsym_str)
ci = _get_init_guess(ncsf_sym, 1, nroots, hdiag_csf[idx_sym])
ci = unpack_sym_ci(ci, idx_sym)
ci = transform_civec_csf2det(ci,
norb,
neleca,
nelecb,
smult,
csd_mask=csd_mask)[0]
return ci
def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag):
'''Initial guess is the single Slater determinant
'''
na = len(ci_strs[0])
nb = len(ci_strs[1])
ci0 = direct_spin1._get_init_guess(na, nb, nroots, hdiag)
return [_as_SCIvector(x, ci_strs) for x in ci0]
def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag):
'''Initial guess is the single Slater determinant
'''
na = len(ci_strs[0])
nb = len(ci_strs[1])
ci0 = direct_spin1._get_init_guess(na, nb, nroots, hdiag)
return [_as_SCIvector(x, ci_strs) for x in ci0]
def get_init_guess(norb, nelec, nroots, hdiag_csf, transformer):
''' 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_spin1_symm.py! '''
neleca, nelecb = _unpack_nelec (nelec)
ncsf_sym = transformer.ncsf
assert (ncsf_sym >= nroots), "Can't find {} roots among only {} CSFs of symmetry {}".format (nroots, ncsf_sym, transformer.wfnsym)
hdiag_csf = transformer.pack_csf (hdiag_csf)
ci = _get_init_guess (ncsf_sym, 1, nroots, hdiag_csf)
return transformer.vec_csf2det (ci)