def _finalize(self):
uhf.UHF._finalize(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[1])
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
oa_sort = numpy.argsort(ea[self.mo_occ[0]>0 ].round(9), kind='mergesort')
va_sort = numpy.argsort(ea[self.mo_occ[0]==0].round(9), kind='mergesort')
ob_sort = numpy.argsort(eb[self.mo_occ[1]>0 ].round(9), kind='mergesort')
vb_sort = numpy.argsort(eb[self.mo_occ[1]==0].round(9), kind='mergesort')
idxa = numpy.arange(ea.size)
idxa = numpy.hstack((idxa[self.mo_occ[0]> 0][oa_sort],
idxa[self.mo_occ[0]==0][va_sort]))
idxb = numpy.arange(eb.size)
idxb = numpy.hstack((idxb[self.mo_occ[1]> 0][ob_sort],
idxb[self.mo_occ[1]==0][vb_sort]))
self.mo_energy = (ea[idxa], eb[idxb])
orbsyma, orbsymb = get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = (lib.tag_array(self.mo_coeff[0][:,idxa], orbsym=orbsyma[idxa]),
lib.tag_array(self.mo_coeff[1][:,idxb], orbsym=orbsymb[idxb]))
self.mo_occ = (self.mo_occ[0][idxa], self.mo_occ[1][idxb])
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize(self):
rohf.ROHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
c_sort = numpy.argsort(self.mo_energy[self.mo_occ == 2].round(9),
kind='mergesort')
o_sort = numpy.argsort(self.mo_energy[self.mo_occ == 1].round(9),
kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ == 0].round(9),
kind='mergesort')
idx = numpy.arange(self.mo_energy.size)
idx = numpy.hstack(
(idx[self.mo_occ == 2][c_sort], idx[self.mo_occ == 1][o_sort],
idx[self.mo_occ == 0][v_sort]))
if hasattr(self.mo_energy, 'mo_ea'):
mo_ea = self.mo_energy.mo_ea[idx]
mo_eb = self.mo_energy.mo_eb[idx]
self.mo_energy = lib.tag_array(self.mo_energy[idx],
mo_ea=mo_ea,
mo_eb=mo_eb)
else:
self.mo_energy = self.mo_energy[idx]
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = lib.tag_array(self.mo_coeff[:, idx],
orbsym=orbsym[idx])
self.mo_occ = self.mo_occ[idx]
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def _finalize_(self):
uhf.UHF._finalize_(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[0])
oa_sort = numpy.argsort(ea[self.mo_occ[0]>0])
va_sort = numpy.argsort(ea[self.mo_occ[0]==0])
ob_sort = numpy.argsort(eb[self.mo_occ[1]>0])
vb_sort = numpy.argsort(eb[self.mo_occ[1]==0])
self.mo_energy = (numpy.hstack((ea[self.mo_occ[0]>0 ][oa_sort], \
ea[self.mo_occ[0]==0][va_sort])), \
numpy.hstack((eb[self.mo_occ[1]>0 ][ob_sort], \
eb[self.mo_occ[1]==0][vb_sort])))
ca = self.mo_coeff[0]
cb = self.mo_coeff[1]
self.mo_coeff = (numpy.hstack((ca[:,self.mo_occ[0]>0 ][:,oa_sort], \
ca[:,self.mo_occ[0]==0][:,va_sort])), \
numpy.hstack((cb[:,self.mo_occ[1]>0 ][:,ob_sort], \
cb[:,self.mo_occ[1]==0][:,vb_sort])))
nocc_a = int(self.mo_occ[0].sum())
nocc_b = int(self.mo_occ[1].sum())
self.mo_occ[0][:nocc_a] = 1
self.mo_occ[0][nocc_a:] = 0
self.mo_occ[1][:nocc_b] = 1
self.mo_occ[1][nocc_b:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile,
self.hf_energy, self.mo_energy,
self.mo_coeff, self.mo_occ)
def _finalize(self):
uhf.UHF._finalize(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[1])
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
oa_sort = numpy.argsort(ea[self.mo_occ[0]>0 ].round(9), kind='mergesort')
va_sort = numpy.argsort(ea[self.mo_occ[0]==0].round(9), kind='mergesort')
ob_sort = numpy.argsort(eb[self.mo_occ[1]>0 ].round(9), kind='mergesort')
vb_sort = numpy.argsort(eb[self.mo_occ[1]==0].round(9), kind='mergesort')
idxa = numpy.arange(ea.size)
idxa = numpy.hstack((idxa[self.mo_occ[0]> 0][oa_sort],
idxa[self.mo_occ[0]==0][va_sort]))
idxb = numpy.arange(eb.size)
idxb = numpy.hstack((idxb[self.mo_occ[1]> 0][ob_sort],
idxb[self.mo_occ[1]==0][vb_sort]))
self.mo_energy = (ea[idxa], eb[idxb])
orbsyma, orbsymb = get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = (lib.tag_array(self.mo_coeff[0][:,idxa], orbsym=orbsyma[idxa]),
lib.tag_array(self.mo_coeff[1][:,idxb], orbsym=orbsymb[idxb]))
self.mo_occ = (self.mo_occ[0][idxa], self.mo_occ[1][idxb])
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize(self):
ghf.GHF._finalize(self)
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ > 0].round(9),
kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ == 0].round(9),
kind='mergesort')
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_energy = numpy.hstack(
(self.mo_energy[self.mo_occ > 0][o_sort],
self.mo_energy[self.mo_occ == 0][v_sort]))
self.mo_coeff = numpy.hstack(
(self.mo_coeff[:, self.mo_occ > 0].take(o_sort, axis=1),
self.mo_coeff[:, self.mo_occ == 0].take(v_sort, axis=1)))
orbsym = numpy.hstack((orbsym[self.mo_occ > 0][o_sort],
orbsym[self.mo_occ == 0][v_sort]))
self.mo_coeff = lib.tag_array(self.mo_coeff, orbsym=orbsym)
nocc = len(o_sort)
self.mo_occ[:nocc] = 1
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def _finalize(self):
hf.RHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ > 0].round(9),
kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ == 0].round(9),
kind='mergesort')
idx = numpy.arange(self.mo_energy.size)
idx = numpy.hstack(
(idx[self.mo_occ > 0][o_sort], idx[self.mo_occ == 0][v_sort]))
self.mo_energy = self.mo_energy[idx]
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = lib.tag_array(self.mo_coeff[:, idx],
orbsym=orbsym[idx])
self.mo_occ = self.mo_occ[idx]
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def _finalize(self):
uhf.UHF._finalize(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[0])
oa_sort = numpy.argsort(ea[self.mo_occ[0]>0])
va_sort = numpy.argsort(ea[self.mo_occ[0]==0])
ob_sort = numpy.argsort(eb[self.mo_occ[1]>0])
vb_sort = numpy.argsort(eb[self.mo_occ[1]==0])
self.mo_energy = (numpy.hstack((ea[self.mo_occ[0]>0 ][oa_sort],
ea[self.mo_occ[0]==0][va_sort])),
numpy.hstack((eb[self.mo_occ[1]>0 ][ob_sort],
eb[self.mo_occ[1]==0][vb_sort])))
ca = self.mo_coeff[0]
cb = self.mo_coeff[1]
self.mo_coeff = (numpy.hstack((ca[:,self.mo_occ[0]>0 ].take(oa_sort, axis=1),
ca[:,self.mo_occ[0]==0].take(va_sort, axis=1))),
numpy.hstack((cb[:,self.mo_occ[1]>0 ].take(ob_sort, axis=1),
cb[:,self.mo_occ[1]==0].take(vb_sort, axis=1))))
nocc_a = int(self.mo_occ[0].sum())
nocc_b = int(self.mo_occ[1].sum())
self.mo_occ[0][:nocc_a] = 1
self.mo_occ[0][nocc_a:] = 0
self.mo_occ[1][:nocc_b] = 1
self.mo_occ[1][nocc_b:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=True)
return self
def _finalize(self):
uhf.UHF._finalize(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[1])
oa_sort = numpy.argsort(ea[self.mo_occ[0] > 0].round(9))
va_sort = numpy.argsort(ea[self.mo_occ[0] == 0].round(9))
ob_sort = numpy.argsort(eb[self.mo_occ[1] > 0].round(9))
vb_sort = numpy.argsort(eb[self.mo_occ[1] == 0].round(9))
idxa = numpy.arange(ea.size)
idxa = numpy.hstack((idxa[self.mo_occ[0] > 0][oa_sort],
idxa[self.mo_occ[0] == 0][va_sort]))
idxb = numpy.arange(eb.size)
idxb = numpy.hstack((idxb[self.mo_occ[1] > 0][ob_sort],
idxb[self.mo_occ[1] == 0][vb_sort]))
self.mo_energy = (ea[idxa], eb[idxb])
orbsyma, orbsymb = get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = (lib.tag_array(self.mo_coeff[0][:, idxa],
orbsym=orbsyma[idxa]),
lib.tag_array(self.mo_coeff[1][:, idxb],
orbsym=orbsymb[idxb]))
self.mo_occ = (self.mo_occ[0][idxa], self.mo_occ[1][idxb])
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def dump_chk(self, envs):
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile,
envs['e_tot'], envs['mo_energy'],
envs['mo_coeff'], envs['mo_occ'],
overwrite_mol=False)
return self
def _finalize(self):
ghf.GHF._finalize(self)
o_sort = numpy.argsort(self.mo_energy[self.mo_occ > 0].round(9),
kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ == 0].round(9),
kind='mergesort')
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_energy = numpy.hstack(
(self.mo_energy[self.mo_occ > 0][o_sort],
self.mo_energy[self.mo_occ == 0][v_sort]))
self.mo_coeff = numpy.hstack(
(self.mo_coeff[:, self.mo_occ > 0].take(o_sort, axis=1),
self.mo_coeff[:, self.mo_occ == 0].take(v_sort, axis=1)))
orbsym = numpy.hstack((orbsym[self.mo_occ > 0][o_sort],
orbsym[self.mo_occ == 0][v_sort]))
self.mo_coeff = lib.tag_array(self.mo_coeff, orbsym=orbsym)
nocc = len(o_sort)
self.mo_occ[:nocc] = 1
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def _finalize(self):
rohf.ROHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
c_sort = numpy.argsort(self.mo_energy[self.mo_occ==2].round(9), kind='mergesort')
o_sort = numpy.argsort(self.mo_energy[self.mo_occ==1].round(9), kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0].round(9), kind='mergesort')
idx = numpy.arange(self.mo_energy.size)
idx = numpy.hstack((idx[self.mo_occ==2][c_sort],
idx[self.mo_occ==1][o_sort],
idx[self.mo_occ==0][v_sort]))
if getattr(self.mo_energy, 'mo_ea', None) is not None:
mo_ea = self.mo_energy.mo_ea[idx]
mo_eb = self.mo_energy.mo_eb[idx]
self.mo_energy = lib.tag_array(self.mo_energy[idx],
mo_ea=mo_ea, mo_eb=mo_eb)
else:
self.mo_energy = self.mo_energy[idx]
orbsym = self.get_orbsym(self.mo_coeff, self.get_ovlp())
self.mo_coeff = lib.tag_array(self.mo_coeff[:,idx], orbsym=orbsym[idx])
self.mo_occ = self.mo_occ[idx]
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize(self):
rohf.ROHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
c_sort = numpy.argsort(self.mo_energy[self.mo_occ == 2].round(9))
o_sort = numpy.argsort(self.mo_energy[self.mo_occ == 1].round(9))
v_sort = numpy.argsort(self.mo_energy[self.mo_occ == 0].round(9))
self.mo_energy = numpy.hstack(
(self.mo_energy[self.mo_occ == 2][c_sort],
self.mo_energy[self.mo_occ == 1][o_sort],
self.mo_energy[self.mo_occ == 0][v_sort]))
self.mo_coeff = numpy.hstack(
(self.mo_coeff[:, self.mo_occ == 2].take(c_sort, axis=1),
self.mo_coeff[:, self.mo_occ == 1].take(o_sort, axis=1),
self.mo_coeff[:, self.mo_occ == 0].take(v_sort, axis=1)))
ncore = len(c_sort)
nocc = ncore + len(o_sort)
self.mo_occ[:ncore] = 2
self.mo_occ[ncore:nocc] = 1
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def _finalize(self):
hf.RHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ > 0].round(9),
kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ == 0].round(9),
kind='mergesort')
idx = numpy.arange(self.mo_energy.size)
idx = numpy.hstack(
(idx[self.mo_occ > 0][o_sort], idx[self.mo_occ == 0][v_sort]))
self.mo_energy = self.mo_energy[idx]
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = lib.tag_array(self.mo_coeff[:, idx],
orbsym=orbsym[idx])
self.mo_occ = self.mo_occ[idx]
if self.chkfile:
chkfile.dump_scf(self.mol,
self.chkfile,
self.e_tot,
self.mo_energy,
self.mo_coeff,
self.mo_occ,
overwrite_mol=False)
return self
def _finalize(self):
uhf.UHF._finalize(self)
ea = numpy.hstack(self.mo_energy[0])
eb = numpy.hstack(self.mo_energy[1])
oa_sort = numpy.argsort(ea[self.mo_occ[0]>0 ].round(9))
va_sort = numpy.argsort(ea[self.mo_occ[0]==0].round(9))
ob_sort = numpy.argsort(eb[self.mo_occ[1]>0 ].round(9))
vb_sort = numpy.argsort(eb[self.mo_occ[1]==0].round(9))
self.mo_energy = (numpy.hstack((ea[self.mo_occ[0]>0 ][oa_sort],
ea[self.mo_occ[0]==0][va_sort])),
numpy.hstack((eb[self.mo_occ[1]>0 ][ob_sort],
eb[self.mo_occ[1]==0][vb_sort])))
ca = self.mo_coeff[0]
cb = self.mo_coeff[1]
self.mo_coeff = (numpy.hstack((ca[:,self.mo_occ[0]>0 ].take(oa_sort, axis=1),
ca[:,self.mo_occ[0]==0].take(va_sort, axis=1))),
numpy.hstack((cb[:,self.mo_occ[1]>0 ].take(ob_sort, axis=1),
cb[:,self.mo_occ[1]==0].take(vb_sort, axis=1))))
nocc_a = int(self.mo_occ[0].sum())
nocc_b = int(self.mo_occ[1].sum())
self.mo_occ[0][:nocc_a] = 1
self.mo_occ[0][nocc_a:] = 0
self.mo_occ[1][:nocc_b] = 1
self.mo_occ[1][nocc_b:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=True)
return self
def _finalize(self):
if isinstance(self, rohf.ROHF):
rohf.ROHF._finalize(self)
elif isinstance(self, hf.RHF):
hf.RHF._finalize(self)
if (self.mol.groupname in ('Dooh', 'Coov')):
self.partner_orbs = self.get_partner_orbs()
# sort MOs wrt orbital energies, it should be done last.
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
if isinstance(self, rohf.ROHF):
c_sort = numpy.argsort(self.mo_energy[self.mo_occ==2].round(9), kind='mergesort')
o_sort = numpy.argsort(self.mo_energy[self.mo_occ==1].round(9), kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0].round(9), kind='mergesort')
idx = numpy.arange(self.mo_energy.size)
idx = numpy.hstack((idx[self.mo_occ==2][c_sort],
idx[self.mo_occ==1][o_sort],
idx[self.mo_occ==0][v_sort]))
if hasattr(self.mo_energy, 'mo_ea'):
mo_ea = self.mo_energy.mo_ea[idx]
mo_eb = self.mo_energy.mo_eb[idx]
self.mo_energy = lib.tag_array(self.mo_energy[idx],
mo_ea=mo_ea, mo_eb=mo_eb)
else:
self.mo_energy = self.mo_energy[idx]
elif isinstance(self, hf.RHF):
o_sort = numpy.argsort(self.mo_energy[self.mo_occ> 0].round(9), kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0].round(9), kind='mergesort')
idx = numpy.arange(self.mo_energy.size)
idx = numpy.hstack((idx[self.mo_occ> 0][o_sort],
idx[self.mo_occ==0][v_sort]))
self.mo_energy = self.mo_energy[idx]
orbsym = hf_symm.get_orbsym(self.mol, self.mo_coeff)
self.mo_coeff = lib.tag_array(self.mo_coeff[:,idx], orbsym=orbsym[idx])
self.mo_occ = self.mo_occ[idx]
if hasattr(self, 'partner_orbs'):
idx_inv = numpy.argsort(idx)
self.partner_orbs = [idx_inv[orb] for orb in self.partner_orbs[idx]]
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize(self):
hf.RHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ>0 ].round(9))
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0].round(9))
self.mo_energy = numpy.hstack((self.mo_energy[self.mo_occ>0][o_sort],
self.mo_energy[self.mo_occ==0][v_sort]))
self.mo_coeff = numpy.hstack((self.mo_coeff[:,self.mo_occ>0].take(o_sort, axis=1),
self.mo_coeff[:,self.mo_occ==0].take(v_sort, axis=1)))
nocc = len(o_sort)
self.mo_occ[:nocc] = 2
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize_(self):
hf.RHF._finalize_(self)
# sort MOs wrt orbital energies, it should be done last.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ>0])
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0])
self.mo_energy = numpy.hstack((self.mo_energy[self.mo_occ>0][o_sort], \
self.mo_energy[self.mo_occ==0][v_sort]))
self.mo_coeff = numpy.hstack((self.mo_coeff[:,self.mo_occ>0][:,o_sort], \
self.mo_coeff[:,self.mo_occ==0][:,v_sort]))
nocc = len(o_sort)
self.mo_occ[:nocc] = 2
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile,
self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ)
def _finalize(self):
hf.RHF._finalize(self)
# sort MOs wrt orbital energies, it should be done last.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ> 0].round(9))
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0].round(9))
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_energy = numpy.hstack((self.mo_energy[self.mo_occ> 0][o_sort],
self.mo_energy[self.mo_occ==0][v_sort]))
self.mo_coeff = numpy.hstack((self.mo_coeff[:,self.mo_occ> 0].take(o_sort, axis=1),
self.mo_coeff[:,self.mo_occ==0].take(v_sort, axis=1)))
orbsym = numpy.hstack((orbsym[self.mo_occ> 0][o_sort],
orbsym[self.mo_occ==0][v_sort]))
self.mo_coeff = attach_orbsym(self.mo_coeff, orbsym)
nocc = len(o_sort)
self.mo_occ[:nocc] = 2
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize_(self):
rohf.ROHF._finalize_(self)
# sort MOs wrt orbital energies, it should be done last.
c_sort = numpy.argsort(self.mo_energy[self.mo_occ==2])
o_sort = numpy.argsort(self.mo_energy[self.mo_occ==1])
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0])
self.mo_energy = numpy.hstack((self.mo_energy[self.mo_occ==2][c_sort],
self.mo_energy[self.mo_occ==1][o_sort],
self.mo_energy[self.mo_occ==0][v_sort]))
self.mo_coeff = numpy.hstack((self.mo_coeff[:,self.mo_occ==2][:,c_sort],
self.mo_coeff[:,self.mo_occ==1][:,o_sort],
self.mo_coeff[:,self.mo_occ==0][:,v_sort]))
ncore = len(c_sort)
nocc = ncore + len(o_sort)
self.mo_occ[:ncore] = 2
self.mo_occ[ncore:nocc] = 1
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile,
self.hf_energy, self.mo_energy,
self.mo_coeff, self.mo_occ)
def _finalize_(self):
rohf.ROHF._finalize_(self)
# sort MOs wrt orbital energies, it should be done last.
c_sort = numpy.argsort(self.mo_energy[self.mo_occ==2])
o_sort = numpy.argsort(self.mo_energy[self.mo_occ==1])
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0])
self.mo_energy = numpy.hstack((self.mo_energy[self.mo_occ==2][c_sort],
self.mo_energy[self.mo_occ==1][o_sort],
self.mo_energy[self.mo_occ==0][v_sort]))
self.mo_coeff = numpy.hstack((self.mo_coeff[:,self.mo_occ==2].take(c_sort, axis=1),
self.mo_coeff[:,self.mo_occ==1].take(o_sort, axis=1),
self.mo_coeff[:,self.mo_occ==0].take(v_sort, axis=1)))
ncore = len(c_sort)
nocc = ncore + len(o_sort)
self.mo_occ[:ncore] = 2
self.mo_occ[ncore:nocc] = 1
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def _finalize(self):
ghf.GHF._finalize(self)
# Using mergesort because it is stable. We don't want to change the
# ordering of the symmetry labels when two orbitals are degenerated.
o_sort = numpy.argsort(self.mo_energy[self.mo_occ> 0].round(9), kind='mergesort')
v_sort = numpy.argsort(self.mo_energy[self.mo_occ==0].round(9), kind='mergesort')
orbsym = get_orbsym(self.mol, self.mo_coeff)
self.mo_energy = numpy.hstack((self.mo_energy[self.mo_occ> 0][o_sort],
self.mo_energy[self.mo_occ==0][v_sort]))
self.mo_coeff = numpy.hstack((self.mo_coeff[:,self.mo_occ> 0].take(o_sort, axis=1),
self.mo_coeff[:,self.mo_occ==0].take(v_sort, axis=1)))
orbsym = numpy.hstack((orbsym[self.mo_occ> 0][o_sort],
orbsym[self.mo_occ==0][v_sort]))
self.mo_coeff = lib.tag_array(self.mo_coeff, orbsym=orbsym)
nocc = len(o_sort)
self.mo_occ[:nocc] = 1
self.mo_occ[nocc:] = 0
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
self.mo_coeff, self.mo_occ, overwrite_mol=False)
return self
def dump_chk(self, envs):
if self.chkfile:
chkfile.dump_scf(self.mol, self.chkfile,
envs['hf_energy'], envs['mo_energy'],
envs['mo_coeff'], envs['mo_occ'])