def grab_3d_hs(mf):
mol = mf.mol
mo_coeff = mf.mo_coeff
mc = mcscf.CASCI(mf, 5, 6)
ncore = (mol.nelectron // 2) - 2
nocc = ncore + 4
symms = symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, mo_coeff)
irrep_cmo = {}
for irrep in np.unique(symms[:ncore]):
irrep_cmo[irrep] = np.count_nonzero(symms[:ncore] == irrep)
cas_irreps = {'Ag': 2, 'B1g': 1, 'B2g': 1, 'B3g': 1}
for iorb in range(ncore, nocc):
cas_irreps[symms[iorb]] -= 1
print("Found {} singly-occupied orbital".format(symms[iorb]))
for key in cas_irreps:
if cas_irreps[key] == 1: missing_3d = key
irrep_cmo[missing_3d] -= 1
cas_irreps = {'Ag': 2, 'B1g': 1, 'B2g': 1, 'B3g': 1}
print("Missing D orbital from SOMOs is apparently {}".format(missing_3d))
print("SOMOs: {}".format(symms[ncore:nocc]))
idx_3d = symms == missing_3d
idx_3d[ncore:] = False
mo_coeff[:, idx_3d] = grab_ao(mol, mo_coeff[:, idx_3d], 'Fe 3d', sorting=1)
mo_coeff = sort_mo_by_irrep(mc,
mo_coeff,
cas_irreps,
cas_irrep_ncore=irrep_cmo)
symms = symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, mo_coeff)
return mo_coeff
def grab_3d_ls(mf):
mol = mf.mol
mo_coeff = mf.mo_coeff
mc = mcscf.CASCI(mf, 5, 6)
ncore = mol.nelectron // 2
symms = symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, mo_coeff)
idx_virt_ag = symms == 'Ag'
idx_virt_ag[:ncore] = False
mo_coeff[:, idx_virt_ag] = grab_ao(mol,
mo_coeff[:, idx_virt_ag],
'Fe 3d',
sorting=-1)
for ir in ('B1g', 'B2g', 'B3g'):
idx_occ_ir = symms == ir
idx_occ_ir[ncore:] = False
mo_coeff[:, idx_occ_ir] = grab_ao(mol,
mo_coeff[:, idx_occ_ir],
'Fe 3d',
sorting=1)
irrep_cmo = {}
for irrep in np.unique(symms[:ncore]):
irrep_cmo[irrep] = np.count_nonzero(symms[:ncore] == irrep)
irrep_cmo['B1g'] -= 1
irrep_cmo['B2g'] -= 1
irrep_cmo['B3g'] -= 1
mo_coeff = sort_mo_by_irrep(mc,
mo_coeff, {
'Ag': 2,
'B1g': 1,
'B2g': 1,
'B3g': 1
},
cas_irrep_ncore=irrep_cmo)
symms = symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, mo_coeff)
return mo_coeff
def sort_mo_by_irrep(self, cas_irrep_nocc,
cas_irrep_ncore=None, mo_coeff=None, s=None):
'''Select active space based on symmetry information.
See also :func:`pyscf.mcscf.addons.sort_mo_by_irrep`
'''
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo_by_irrep(self, mo_coeff, cas_irrep_nocc,
cas_irrep_ncore, s)
def sort_mo_by_irrep(self, cas_irrep_nocc,
cas_irrep_ncore=None, mo_coeff=None, s=None):
'''Select active space based on symmetry information.
See also :func:`pyscf.mcscf.addons.sort_mo_by_irrep`
'''
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo_by_irrep(self, mo_coeff, cas_irrep_nocc,
cas_irrep_ncore, s)
def sort_mo_by_irrep(self, cas_irrep_nocc,
cas_irrep_ncore=None, mo_coeff=None, s=None):
from pyscf.mcscf import addons
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo_by_irrep(self, mo_coeff, cas_irrep_nocc,
cas_irrep_ncore, s)
