def test_get_ghf_orbspin(self):
orbspin = addons.get_ghf_orbspin(mf.mo_energy, mf.mo_occ)
self.assertEqual(list(orbspin), [
0, 1, 0, 1, 0, 1, 0, 1, 0, 1, 0, 1, 0, 1, 0, 1, 0, 1, 0, 1, 0, 1,
0, 1, 0, 1
])
orbspin = addons.get_ghf_orbspin(mf_u.mo_energy,
mf_u.mo_occ,
is_rhf=False)
self.assertEqual(list(orbspin), [
0, 1, 0, 1, 0, 1, 0, 0, 1, 0, 1, 0, 1, 1, 0, 0, 1, 0, 1, 0, 1, 1,
0, 1, 0, 1
])
def update_mo_(mf, mf1):
_keys = mf._keys.union(mf1._keys)
mf1.__dict__.update(mf.__dict__)
mf1._keys = _keys
if mf.mo_energy is not None:
mf1.mo_energy = []
mf1.mo_occ = []
mf1.mo_coeff = []
nkpts = len(mf.kpts)
is_rhf = isinstance(mf, scf.hf.RHF)
for k in range(nkpts):
if is_rhf:
mo_a = mo_b = mf.mo_coeff[k]
ea = getattr(mf.mo_energy[k], 'mo_ea', mf.mo_energy[k])
eb = getattr(mf.mo_energy[k], 'mo_eb', mf.mo_energy[k])
occa = mf.mo_occ[k] > 0
occb = mf.mo_occ[k] == 2
orbspin = mol_addons.get_ghf_orbspin(
ea, mf.mo_occ[k], True)
else:
mo_a = mf.mo_coeff[0][k]
mo_b = mf.mo_coeff[1][k]
ea = mf.mo_energy[0][k]
eb = mf.mo_energy[1][k]
occa = mf.mo_occ[0][k]
occb = mf.mo_occ[1][k]
orbspin = mol_addons.get_ghf_orbspin(
(ea, eb), (occa, occb), False)
nao, nmo = mo_a.shape
mo_energy = numpy.empty(nmo * 2)
mo_energy[orbspin == 0] = ea
mo_energy[orbspin == 1] = eb
mo_occ = numpy.empty(nmo * 2)
mo_occ[orbspin == 0] = occa
mo_occ[orbspin == 1] = occb
mo_coeff = numpy.zeros((nao * 2, nmo * 2),
dtype=mo_a.dtype)
mo_coeff[:nao, orbspin == 0] = mo_a
mo_coeff[nao:, orbspin == 1] = mo_b
mo_coeff = lib.tag_array(mo_coeff, orbspin=orbspin)
mf1.mo_energy.append(mo_energy)
mf1.mo_occ.append(mo_occ)
mf1.mo_coeff.append(mo_coeff)
return mf1
def update_mo_(mf, mf1):
_keys = mf._keys.union(mf1._keys)
mf1.__dict__.update(mf.__dict__)
mf1._keys = _keys
if mf.mo_energy is not None:
mf1.mo_energy = []
mf1.mo_occ = []
mf1.mo_coeff = []
nkpts = len(mf.kpts)
is_rhf = isinstance(mf, scf.hf.RHF)
for k in range(nkpts):
if is_rhf:
mo_a = mo_b = mf.mo_coeff[k]
ea = eb = mf.mo_energy[k]
occa = mf.mo_occ[k] > 0
occb = mf.mo_occ[k] == 2
orbspin = mol_addons.get_ghf_orbspin(ea, mf.mo_occ[k], True)
else:
mo_a = mf.mo_coeff[0][k]
mo_b = mf.mo_coeff[1][k]
ea = mf.mo_energy[0][k]
eb = mf.mo_energy[1][k]
occa = mf.mo_occ[0][k]
occb = mf.mo_occ[1][k]
orbspin = mol_addons.get_ghf_orbspin((ea, eb), (occa, occb), False)
nao, nmo = mo_a.shape
mo_energy = numpy.empty(nmo*2)
mo_energy[orbspin==0] = ea
mo_energy[orbspin==1] = eb
mo_occ = numpy.empty(nmo*2)
mo_occ[orbspin==0] = occa
mo_occ[orbspin==1] = occb
mo_coeff = numpy.zeros((nao*2,nmo*2), dtype=mo_a.dtype)
mo_coeff[:nao,orbspin==0] = mo_a
mo_coeff[nao:,orbspin==1] = mo_b
mo_coeff = lib.tag_array(mo_coeff, orbspin=orbspin)
mf1.mo_energy.append(mo_energy)
mf1.mo_occ.append(mo_occ)
mf1.mo_coeff.append(mo_coeff)
return mf1
def test_get_ghf_orbspin(self):
orbspin = addons.get_ghf_orbspin(mf.mo_energy, mf.mo_occ)
self.assertEqual(list(orbspin), [0,1,0,1,0,1,0,1,0,1,0,1,0,1,0,1,0,1,0,1,0,1,0,1,0,1])
orbspin = addons.get_ghf_orbspin(mf_u.mo_energy, mf_u.mo_occ, is_rhf=False)
self.assertEqual(list(orbspin), [0,1,0,1,0,1,0,0,1,0,1,0,1,1,0,0,1,0,1,0,1,1,0,1,0,1])
