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)
airreps = direct_spin1_symm._gen_strs_irrep(ci_strs[0], self.orbsym)
birreps = direct_spin1_symm._gen_strs_irrep(ci_strs[1], self.orbsym)
ci0 = direct_spin1_symm._get_init_guess(airreps, birreps,
nroots, hdiag, self.orbsym, wfnsym)
return [selected_ci._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
'''
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.orbsym,
self.wfnsym)
airreps = direct_spin1_symm._gen_strs_irrep(ci_strs[0], self.orbsym)
birreps = direct_spin1_symm._gen_strs_irrep(ci_strs[1], self.orbsym)
ci0 = direct_spin1_symm._get_init_guess(airreps, birreps,
nroots, hdiag, self.orbsym, wfnsym)
return [selected_ci._as_SCIvector(x, ci_strs) for x in ci0]
def make_confsym (norb, neleca, nelecb, econf_det_mask, orbsym):
strsa = cistring.gen_strings4orblist(range(norb), neleca)
airreps = birreps = _gen_strs_irrep(strsa, orbsym)
if neleca != nelecb:
strsb = cistring.gen_strings4orblist(range(norb), nelecb)
birreps = _gen_strs_irrep(strsb, orbsym)
nconf, addr = np.unique (econf_det_mask, return_index=True)
nconf = nconf.size
# Note: econf_det_mask[addr] = np.arange (nconf)
# All determinants of the same configuration have the same point group
conf_addra = addr // len (birreps)
conf_addrb = addr % len (birreps)
confsym = airreps[conf_addra] ^ birreps[conf_addrb]
return confsym
def get_init_guess(norb, nelec, nroots, hdiag, orbsym, wfnsym=0):
neleca, nelecb = direct_spin1._unpack_nelec(nelec)
assert (neleca == nelecb)
strsa = cistring.gen_strings4orblist(range(norb), neleca)
airreps = direct_spin1_symm._gen_strs_irrep(strsa, orbsym)
na = nb = len(airreps)
init_strs = []
iroot = 0
for addr in numpy.argsort(hdiag):
addra = addr // nb
addrb = addr % nb
if airreps[addra] ^ airreps[addrb] == wfnsym:
if (addrb, addra) not in init_strs:
init_strs.append((addra, addrb))
iroot += 1
if iroot >= nroots:
break
ci0 = []
for addra, addrb in init_strs:
x = numpy.zeros((na, nb))
if addra == addrb == 0:
x[addra, addrb] = 1
else:
x[addra, addrb] = x[addrb, addra] = numpy.sqrt(.5)
ci0.append(x.ravel())
# Add noise
#ci0[0][0 ] += 1e-5
#ci0[0][-1] -= 1e-5
if len(ci0) == 0:
raise RuntimeError('No determinant matches the target symmetry %s' %
wfnsym)
return ci0