def convert_from_(self, mf):
'''Create GHF object based on the RHF/UHF object'''
from pyscf.scf import addons
return addons.convert_to_ghf(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 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_to_ghf(mf, out=None):
'''Convert the given mean-field object to the generalized HF/KS object
Args:
mf : SCF object
Returns:
An generalized SCF object
'''
from pyscf.pbc import scf
if out is not None:
assert (isinstance(out, (scf.ghf.GHF, scf.kghf.KGHF)))
if isinstance(mf, scf.khf.KSCF):
assert (isinstance(out, scf.khf.KSCF))
else:
assert (not isinstance(out, scf.khf.KSCF))
if isinstance(mf, scf.ghf.GHF):
if out is None:
return copy.copy(mf)
else:
out.__dict__.update(mf.__dict__)
return out
elif isinstance(mf, scf.khf.KSCF):
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
if out is None:
out = scf.kghf.KGHF(mf.cell)
return update_mo_(mf, out)
else:
if out is None:
out = scf.ghf.GHF(mf.cell)
out = mol_addons.convert_to_ghf(mf, out, remove_df=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_ghf(mf, out=None):
'''Convert the given mean-field object to the generalized HF/KS object
Args:
mf : SCF object
Returns:
An generalized SCF object
'''
from pyscf.scf import addons as mol_addons
from pyscf.pbc import scf
if out is not None:
assert(isinstance(out, (scf.ghf.GHF, scf.kghf.KGHF)))
if isinstance(mf, scf.khf.KSCF):
assert(isinstance(out, scf.khf.KSCF))
else:
assert(not isinstance(out, scf.khf.KSCF))
if isinstance(mf, scf.ghf.GHF):
if out is None:
return copy.copy(mf)
else:
out.__dict__.update(mf.__dict__)
return out
elif isinstance(mf, scf.khf.KSCF):
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
if out is None:
out = scf.kghf.KGHF(mf.cell)
return update_mo_(mf, out)
else:
if out is None:
out = scf.ghf.GHF(mf.cell)
return mol_addons.convert_to_ghf(mf, out, False)
