def convert_to_uhf(mf, out=None):
'''Convert the given mean-field object to the corresponding unrestricted
HF/KS object
'''
from pyscf.scf import addons as mol_addons
from pyscf.pbc import scf
from pyscf.pbc import dft
if out is None:
if isinstance(mf, (scf.uhf.UHF, scf.kuhf.KUHF)):
return copy.copy(mf)
else:
unknown_cls = [scf.kghf.KGHF]
for i, cls in enumerate(mf.__class__.__mro__):
if cls in unknown_cls:
raise NotImplementedError(
"No conversion from %s to uhf object" % cls)
known_cls = {dft.krks.KRKS : dft.kuks.KUKS,
dft.kroks.KROKS: dft.kuks.KUKS,
scf.khf.KRHF : scf.kuhf.KUHF,
scf.krohf.KROHF: scf.kuhf.KUHF,
dft.rks.RKS : dft.uks.UKS ,
dft.roks.ROKS : dft.uks.UKS ,
scf.hf.RHF : scf.uhf.UHF ,
scf.rohf.ROHF : scf.uhf.UHF ,}
out = mol_addons._object_without_soscf(mf, known_cls, False)
else:
assert(isinstance(out, (scf.uhf.UHF, scf.kuhf.KUHF)))
if isinstance(mf, scf.khf.KSCF):
assert(isinstance(out, scf.khf.KSCF))
else:
assert(not isinstance(out, scf.khf.KSCF))
return mol_addons.convert_to_uhf(mf, out, False)
def convert_to_uhf(mf, out=None):
'''Convert the given mean-field object to the corresponding unrestricted
HF/KS object
'''
from pyscf.pbc import scf
from pyscf.pbc import dft
if out is None:
if isinstance(mf, (scf.uhf.UHF, scf.kuhf.KUHF)):
return copy.copy(mf)
else:
unknown_cls = [scf.kghf.KGHF]
for i, cls in enumerate(mf.__class__.__mro__):
if cls in unknown_cls:
raise NotImplementedError(
"No conversion from %s to uhf object" % cls)
known_cls = {
dft.krks.KRKS: dft.kuks.KUKS,
dft.kroks.KROKS: dft.kuks.KUKS,
scf.khf.KRHF: scf.kuhf.KUHF,
scf.krohf.KROHF: scf.kuhf.KUHF,
dft.rks.RKS: dft.uks.UKS,
dft.roks.ROKS: dft.uks.UKS,
scf.hf.RHF: scf.uhf.UHF,
scf.rohf.ROHF: scf.uhf.UHF,
}
# .with_df should never be removed or changed during the conversion.
# It is needed to compute JK matrix in all pbc SCF objects
out = mol_addons._object_without_soscf(mf,
known_cls,
remove_df=False)
else:
assert (isinstance(out, (scf.uhf.UHF, scf.kuhf.KUHF)))
if isinstance(mf, scf.khf.KSCF):
assert (isinstance(out, scf.khf.KSCF))
else:
assert (not isinstance(out, scf.khf.KSCF))
out = mol_addons.convert_to_uhf(mf, out, False)
# Manually update .with_df because this attribute may not be passed to the
# output object correctly in molecular convert function
out.with_df = mf.with_df
return out
def convert_to_uhf(mf, out=None):
'''Convert the given mean-field object to the corresponding unrestricted
HF/KS object
'''
from pyscf.scf import addons as mol_addons
from pyscf.pbc import scf
from pyscf.pbc import dft
if out is None:
if isinstance(mf, (scf.uhf.UHF, scf.kuhf.KUHF)):
return copy.copy(mf)
else:
unknown_cls = [scf.kghf.KGHF]
for i, cls in enumerate(mf.__class__.__mro__):
if cls in unknown_cls:
raise NotImplementedError(
"No conversion from %s to uhf object" % cls)
known_cls = {
dft.krks.KRKS: dft.kuks.KUKS,
dft.kroks.KROKS: dft.kuks.KUKS,
scf.khf.KRHF: scf.kuhf.KUHF,
scf.krohf.KROHF: scf.kuhf.KUHF,
dft.rks.RKS: dft.uks.UKS,
dft.roks.ROKS: dft.uks.UKS,
scf.hf.RHF: scf.uhf.UHF,
scf.rohf.ROHF: scf.uhf.UHF,
}
out = mol_addons._object_without_soscf(mf, known_cls, False)
else:
assert (isinstance(out, (scf.uhf.UHF, scf.kuhf.KUHF)))
if isinstance(mf, scf.khf.KSCF):
assert (isinstance(out, scf.khf.KSCF))
else:
assert (not isinstance(out, scf.khf.KSCF))
return mol_addons.convert_to_uhf(mf, out, False)
def __init__(self, mf):
uks_grad.Gradients.__init__(self, addons.convert_to_uhf(mf))
def map_rhf_to_uhf(mf):
'''Create UHF object based on the RHF object'''
from pyscf.scf import addons
return addons.convert_to_uhf(mf)
def convert_from_(self, mf):
'''Create UHF object based on the RHF/ROHF object'''
from pyscf.scf import addons
return addons.convert_to_uhf(mf, out=self)
def test_convert_to_scf(self):
from pyscf.x2c import x2c
from pyscf.df import df_jk
from pyscf.soscf import newton_ah
addons.convert_to_rhf(dft.RKS(mol))
addons.convert_to_uhf(dft.RKS(mol))
addons.convert_to_ghf(dft.RKS(mol))
addons.convert_to_rhf(dft.UKS(mol))
addons.convert_to_uhf(dft.UKS(mol))
addons.convert_to_ghf(dft.UKS(mol))
#addons.convert_to_rhf(dft.GKS(mol))
#addons.convert_to_uhf(dft.GKS(mol))
addons.convert_to_ghf(dft.GKS(mol))
self.assertTrue(isinstance(addons.convert_to_rhf(mf), scf.rhf.RHF))
self.assertTrue(isinstance(addons.convert_to_uhf(mf), scf.uhf.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(mf), scf.ghf.GHF))
self.assertTrue(
isinstance(addons.convert_to_rhf(scf.UHF(mol)), scf.rhf.RHF))
self.assertTrue(isinstance(addons.convert_to_rhf(mf_u), scf.rohf.ROHF))
self.assertTrue(isinstance(addons.convert_to_uhf(mf_u), scf.uhf.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(mf_u), scf.ghf.GHF))
self.assertTrue(
isinstance(addons.convert_to_rhf(sym_mf), scf.hf_symm.RHF))
self.assertTrue(
isinstance(addons.convert_to_uhf(sym_mf), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(addons.convert_to_ghf(sym_mf), scf.ghf_symm.GHF))
self.assertTrue(
isinstance(addons.convert_to_rhf(sym_mf_u), scf.hf_symm.ROHF))
self.assertTrue(
isinstance(addons.convert_to_uhf(sym_mf_u), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(addons.convert_to_ghf(sym_mf_u), scf.ghf_symm.GHF))
mf1 = copy.copy(mf)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.rhf.RHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.rhf.RHF))
self.assertFalse(isinstance(mf1.convert_from_(mf_u), scf.rohf.ROHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.rhf.RHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.rhf.RHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf_u),
scf.rohf.ROHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf),
scf.hf_symm.RHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf_u), scf.hf_symm.RHF))
mf1 = copy.copy(mf_u)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.uhf.UHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf), scf.uhf_symm.UHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf_u), scf.uhf_symm.UHF))
mf1 = scf.GHF(mol)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.ghf.GHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf), scf.ghf_symm.GHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf_u), scf.ghf_symm.GHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), remove_df=False),df_jk. _DFHF))
#self.assertTrue(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), remove_df=False),df_jk. _DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=False), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), out=scf.RHF(mol), remove_df=False),df_jk. _DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), out=scf.UHF(mol), remove_df=False),df_jk. _DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=True), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), out=scf.RHF(mol), remove_df=True),df_jk. _DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), out=scf.UHF(mol), remove_df=True),df_jk. _DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=True), df_jk._DFHF))
addons.convert_to_rhf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_uhf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_rhf(scf.UHF(mol).x2c().density_fit())
addons.convert_to_uhf(scf.UHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.UHF(mol).x2c().density_fit())
#addons.convert_to_rhf(scf.GHF(mol).x2c().density_fit())
#addons.convert_to_uhf(scf.GHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.GHF(mol).x2c().density_fit())
self.assertFalse(
isinstance(
addons.convert_to_rhf(
scf.RHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(
scf.RHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(
scf.RHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(
scf.UHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(
scf.UHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(
scf.UHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(
scf.GHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).newton().density_fit()),
df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit().newton()),
df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit().newton()),
df_jk._DFHF))
def convert_from_(self, mf):
'''Create UHF object based on the RHF/ROHF object'''
from pyscf.scf import addons
return addons.convert_to_uhf(mf, out=self)
def __init__(self, mf):
uks_grad.Gradients.__init__(self, addons.convert_to_uhf(mf))
def test_convert_to_scf(self):
from pyscf.x2c import x2c
from pyscf.df import df_jk
from pyscf.soscf import newton_ah
addons.convert_to_rhf(dft.RKS(mol))
addons.convert_to_uhf(dft.RKS(mol))
#addons.convert_to_ghf(dft.RKS(mol))
addons.convert_to_rhf(dft.UKS(mol))
addons.convert_to_uhf(dft.UKS(mol))
#addons.convert_to_ghf(dft.UKS(mol))
#addons.convert_to_rhf(dft.GKS(mol))
#addons.convert_to_uhf(dft.GKS(mol))
#addons.convert_to_ghf(dft.GKS(mol))
self.assertTrue(isinstance(addons.convert_to_rhf(mf), scf.rhf.RHF))
self.assertTrue(isinstance(addons.convert_to_uhf(mf), scf.uhf.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(mf), scf.ghf.GHF))
self.assertTrue(isinstance(addons.convert_to_rhf(scf.UHF(mol)), scf.rhf.RHF))
self.assertTrue(isinstance(addons.convert_to_rhf(mf_u), scf.rohf.ROHF))
self.assertTrue(isinstance(addons.convert_to_uhf(mf_u), scf.uhf.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(mf_u), scf.ghf.GHF))
self.assertTrue(isinstance(addons.convert_to_rhf(sym_mf), scf.hf_symm.RHF))
self.assertTrue(isinstance(addons.convert_to_uhf(sym_mf), scf.uhf_symm.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(sym_mf), scf.ghf_symm.GHF))
self.assertTrue(isinstance(addons.convert_to_rhf(sym_mf_u), scf.hf_symm.ROHF))
self.assertTrue(isinstance(addons.convert_to_uhf(sym_mf_u), scf.uhf_symm.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(sym_mf_u), scf.ghf_symm.GHF))
mf1 = copy.copy(mf)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.rhf.RHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.rhf.RHF))
self.assertFalse(isinstance(mf1.convert_from_(mf_u), scf.rohf.ROHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.rhf.RHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.rhf.RHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf_u), scf.rohf.ROHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf), scf.hf_symm.RHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf_u), scf.hf_symm.RHF))
mf1 = copy.copy(mf_u)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.uhf.UHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf), scf.uhf_symm.UHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf_u), scf.uhf_symm.UHF))
mf1 = scf.GHF(mol)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.ghf.GHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf), scf.ghf_symm.GHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf_u), scf.ghf_symm.GHF))
self.assertTrue(isinstance(addons.convert_to_rhf(scf.RHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_uhf(scf.RHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_ghf(scf.RHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_rhf(scf.UHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_uhf(scf.UHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_ghf(scf.UHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), remove_df=False),df_jk. _DFHF))
#self.assertTrue(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), remove_df=False),df_jk. _DFHF))
self.assertTrue(isinstance(addons.convert_to_ghf(scf.GHF(mol).density_fit(), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.RHF(mol).density_fit(), out=scf.RHF(mol), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.RHF(mol).density_fit(), out=scf.UHF(mol), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.RHF(mol).density_fit(), out=scf.GHF(mol), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.UHF(mol).density_fit(), out=scf.RHF(mol), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.UHF(mol).density_fit(), out=scf.UHF(mol), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.UHF(mol).density_fit(), out=scf.GHF(mol), remove_df=False), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), out=scf.RHF(mol), remove_df=False),df_jk. _DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), out=scf.UHF(mol), remove_df=False),df_jk. _DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.GHF(mol).density_fit(), out=scf.GHF(mol), remove_df=False), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.RHF(mol).density_fit(), out=scf.RHF(mol), remove_df=True), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.RHF(mol).density_fit(), out=scf.UHF(mol), remove_df=True), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.RHF(mol).density_fit(), out=scf.GHF(mol), remove_df=True), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.UHF(mol).density_fit(), out=scf.RHF(mol), remove_df=True), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.UHF(mol).density_fit(), out=scf.UHF(mol), remove_df=True), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.UHF(mol).density_fit(), out=scf.GHF(mol), remove_df=True), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), out=scf.RHF(mol), remove_df=True),df_jk. _DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), out=scf.UHF(mol), remove_df=True),df_jk. _DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.GHF(mol).density_fit(), out=scf.GHF(mol), remove_df=True), df_jk._DFHF))
addons.convert_to_rhf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_uhf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_rhf(scf.UHF(mol).x2c().density_fit())
addons.convert_to_uhf(scf.UHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.UHF(mol).x2c().density_fit())
#addons.convert_to_rhf(scf.GHF(mol).x2c().density_fit())
#addons.convert_to_uhf(scf.GHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.GHF(mol).x2c().density_fit())
self.assertFalse(isinstance(addons.convert_to_rhf(scf.RHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.RHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.RHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.UHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.UHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.UHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.RHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.RHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.RHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_rhf(scf.UHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_uhf(scf.UHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.UHF(mol).newton().density_fit()), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(isinstance(addons.convert_to_ghf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_rhf(scf.RHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_uhf(scf.RHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_ghf(scf.RHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_rhf(scf.UHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_uhf(scf.UHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_ghf(scf.UHF(mol).density_fit().newton()), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(isinstance(addons.convert_to_ghf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
def convert_from_(self, mf): # added by qingchun 3/1 2018
'''Convert given mean-field object to UHF'''
from pyscf.scf import addons
addons.convert_to_uhf(mf, self)
return self
def map_rhf_to_uhf(mf):
'''Create UHF object based on the RHF object'''
from pyscf.scf import addons
return addons.convert_to_uhf(mf)
