def convert_to_khf(mf, out=None):
'''Convert gamma point SCF object to k-point SCF object
'''
from pyscf.pbc import scf, dft
if not isinstance(mf, scf.khf.KSCF):
known_cls = {
dft.uks.UKS: dft.kuks.KUKS,
scf.uhf.UHF: scf.kuhf.KUHF,
dft.rks.RKS: dft.krks.KRKS,
scf.hf.RHF: scf.khf.KRHF,
dft.roks.ROKS: dft.kroks.KROKS,
scf.rohf.ROHF: scf.krohf.KROHF,
#TODO: dft.gks.GKS : dft.kgks.KGKS,
scf.ghf.GHF: scf.kghf.KGHF
}
# Keep the attribute with_df
with_df = mf.with_df
mf = mol_addons._object_without_soscf(mf, known_cls, remove_df=False)
mf.with_df = with_df
if out is None:
return mf
else:
out.__dict__.update(mf.__dict__)
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 convert_to_rhf(mf, out=None):
'''Convert the given mean-field object to the corresponding restricted
HF/KS object
'''
from pyscf.pbc import scf
from pyscf.pbc import dft
if getattr(mf, 'nelec', None) is None:
nelec = mf.cell.nelec
else:
nelec = mf.nelec
if out is not None:
assert(isinstance(out, (scf.hf.RHF, scf.khf.KRHF)))
if isinstance(mf, scf.khf.KSCF):
assert(isinstance(out, scf.khf.KSCF))
else:
assert(not isinstance(out, scf.khf.KSCF))
elif nelec[0] != nelec[1] and isinstance(mf, scf.rohf.ROHF):
if getattr(mf, '_scf', None):
return mol_addons._update_mf_without_soscf(mf, copy.copy(mf._scf), False)
else:
return copy.copy(mf)
else:
if isinstance(mf, (scf.hf.RHF, scf.khf.KRHF)):
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 rhf object" % cls)
if nelec[0] == nelec[1]:
known_cls = {dft.kuks.KUKS : dft.krks.KRKS,
scf.kuhf.KUHF : scf.khf.KRHF ,
dft.uks.UKS : dft.rks.RKS ,
scf.uhf.UHF : scf.hf.RHF ,
dft.kroks.KROKS : dft.krks.KRKS,
scf.krohf.KROHF : scf.khf.KRHF ,
dft.roks.ROKS : dft.rks.RKS ,
scf.rohf.ROHF : scf.hf.RHF }
else:
known_cls = {dft.kuks.KUKS : dft.krks.KROKS,
scf.kuhf.KUHF : scf.khf.KROHF ,
dft.uks.UKS : dft.rks.ROKS ,
scf.uhf.UHF : scf.hf.ROHF }
# .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)
out = mol_addons.convert_to_rhf(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_rhf(mf, out=None):
'''Convert the given mean-field object to the corresponding restricted
HF/KS object
'''
from pyscf.scf import addons as mol_addons
from pyscf.pbc import scf
from pyscf.pbc import dft
if getattr(mf, 'nelec', None) is None:
nelec = mf.cell.nelec
else:
nelec = mf.nelec
if out is not None:
assert (isinstance(out, (scf.hf.RHF, scf.khf.KRHF)))
if isinstance(mf, scf.khf.KSCF):
assert (isinstance(out, scf.khf.KSCF))
else:
assert (not isinstance(out, scf.khf.KSCF))
elif nelec[0] != nelec[1] and isinstance(mf, scf.rohf.ROHF):
if hasattr(mf, '_scf'):
return mol_addons._update_mf_without_soscf(mf, copy.copy(mf._scf),
False)
else:
return copy.copy(mf)
else:
if isinstance(mf, (scf.hf.RHF, scf.khf.KRHF)):
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 rhf object" % cls)
if nelec[0] == nelec[1]:
known_cls = {
dft.kuks.KUKS: dft.krks.KRKS,
scf.kuhf.KUHF: scf.khf.KRHF,
dft.uks.UKS: dft.rks.RKS,
scf.uhf.UHF: scf.hf.RHF,
dft.kroks.KROKS: dft.krks.KRKS,
scf.krohf.KROHF: scf.khf.KRHF,
dft.roks.ROKS: dft.rks.RKS,
scf.rohf.ROHF: scf.hf.RHF
}
else:
known_cls = {
dft.kuks.KUKS: dft.krks.KROKS,
scf.kuhf.KUHF: scf.khf.KROHF,
dft.uks.UKS: dft.rks.ROKS,
scf.uhf.UHF: scf.hf.ROHF
}
out = mol_addons._object_without_soscf(mf, known_cls, False)
return mol_addons.convert_to_rhf(mf, out, False)
def convert_to_rhf(mf, out=None):
'''Convert the given mean-field object to the corresponding restricted
HF/KS object
'''
from pyscf.scf import addons as mol_addons
from pyscf.pbc import scf
from pyscf.pbc import dft
if getattr(mf, 'nelec', None) is None:
nelec = mf.cell.nelec
else:
nelec = mf.nelec
if out is not None:
assert(isinstance(out, (scf.hf.RHF, scf.khf.KRHF)))
if isinstance(mf, scf.khf.KSCF):
assert(isinstance(out, scf.khf.KSCF))
else:
assert(not isinstance(out, scf.khf.KSCF))
elif nelec[0] != nelec[1] and isinstance(mf, scf.rohf.ROHF):
if getattr(mf, '_scf', None):
return mol_addons._update_mf_without_soscf(mf, copy.copy(mf._scf), False)
else:
return copy.copy(mf)
else:
if isinstance(mf, (scf.hf.RHF, scf.khf.KRHF)):
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 rhf object" % cls)
if nelec[0] == nelec[1]:
known_cls = {dft.kuks.KUKS : dft.krks.KRKS,
scf.kuhf.KUHF : scf.khf.KRHF ,
dft.uks.UKS : dft.rks.RKS ,
scf.uhf.UHF : scf.hf.RHF ,
dft.kroks.KROKS : dft.krks.KRKS,
scf.krohf.KROHF : scf.khf.KRHF ,
dft.roks.ROKS : dft.rks.RKS ,
scf.rohf.ROHF : scf.hf.RHF }
else:
known_cls = {dft.kuks.KUKS : dft.krks.KROKS,
scf.kuhf.KUHF : scf.khf.KROHF ,
dft.uks.UKS : dft.rks.ROKS ,
scf.uhf.UHF : scf.hf.ROHF }
out = mol_addons._object_without_soscf(mf, known_cls, False)
return mol_addons.convert_to_rhf(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.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)
