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
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 = mf.mo_energy[0]
mf1.mo_coeff = mf.mo_coeff[0]
mf1.mo_occ = numpy.asarray(mf.mo_occ[0]) + numpy.asarray(
mf.mo_occ[1])
return mf1
if out is not None:
assert (isinstance(out, (scf.hf.RHF, scf.khf.KRHF)))
if isinstance(mf, (scf.hf.RHF, scf.khf.KRHF)):
out.__dict.__update(mf)
else: # UHF
out = update_mo_(mf, out)
return out
else:
scf_class = {
scf.uhf.UHF: scf.hf.RHF,
scf.kuhf.KUHF: scf.khf.KRHF,
dft.uks.UKS: dft.rks.RKS,
dft.kuks.KUKS: dft.krks.KRKS
}
if isinstance(mf, (scf.hf.RHF, scf.khf.KRHF)):
out = copy.copy(mf)
elif mf.__class__ in scf_class:
out = update_mo_(mf, scf_class[mf.__class__](mf.cell))
else:
msg = ('Warn: Converting a decorated UHF object to the decorated '
'RHF object is unsafe.\nIt is recommended to create a '
'decorated RHF object explicitly and pass it to '
'convert_to_rhf function eg:\n'
' convert_to_rhf(mf, out=density_fit(scf.RHF(cell)))\n')
sys.stderr.write(msg)
# Python resolve the subclass inheritance dynamically based on MRO. We can
# change the subclass inheritance order to substitute RHF/RKS with UHF/UKS.
mro = mf.__class__.__mro__
mronew = None
for i, cls in enumerate(mro):
if cls in scf_class:
mronew = mro[:i] + scf_class[cls].__mro__
break
if mronew is None:
raise RuntimeError('%s object is not SCF object')
out = update_mo_(mf, lib.overwrite_mro(mf, mronew))
return out
def convert_to_rhf(mf, out=None, convert_df=None):
'''Convert the given mean-field object to the corresponding restricted
HF/KS object
Args:
mf : SCF object
Kwargs
convert_df : bool
Whether to convert the DF-SCF object to the normal SCF object.
This conversion is not applied by default.
Returns:
An unrestricted SCF object
'''
from pyscf import scf
from pyscf import dft
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 = mf.mo_energy[0]
mf1.mo_coeff = mf.mo_coeff[0]
mf1.mo_occ = mf.mo_occ[0] + mf.mo_occ[1]
return mf1
if out is not None:
assert (isinstance(out, scf.hf.RHF))
if isinstance(mf, scf.hf.RHF):
out.__dict.__update(mf)
else: # UHF
out = update_mo_(mf, out)
else:
hf_class = {
scf.uhf.UHF: scf.rohf.ROHF,
scf.uhf_symm.UHF: scf.hf_symm.ROHF
}
dft_class = {
dft.uks.UKS: dft.roks.ROKS,
dft.uks_symm.UKS: dft.rks_symm.ROKS
}
if isinstance(mf, scf.hf.RHF):
out = copy.copy(mf)
elif mf.__class__ in hf_class:
out = update_mo_(mf, scf.RHF(mf.mol))
elif mf.__class__ in dft_class:
out = update_mo_(mf, dft.RKS(mf.mol))
else:
msg = ('Warn: Converting a decorated UHF object to the decorated '
'RHF object is unsafe.\nIt is recommended to create a '
'decorated RHF object explicitly and pass it to '
'convert_to_rhf function eg:\n'
' convert_to_rhf(mf, out=scf.RHF(mol).density_fit())\n')
sys.stderr.write(msg)
# Python resolve the subclass inheritance dynamically based on MRO. We can
# change the subclass inheritance order to substitute RHF/RKS with UHF/UKS.
mro = mf.__class__.__mro__
mronew = None
for i, cls in enumerate(mro):
if cls in hf_class:
mronew = mro[:i] + hf_class[cls].__mro__
break
elif cls in dft_class:
mronew = mro[:i] + dft_class[cls].__mro__
break
if mronew is None:
raise RuntimeError('%s object is not SCF object')
out = update_mo_(mf, lib.overwrite_mro(mf, mronew))
if convert_df is None:
if isinstance(mf, scf.newton_ah._CIAH_SCF):
# To handle the case that mf is newton scf with approximate orbital hessian
if hasattr(mf._scf, 'with_df') and mf._scf.with_df:
convert_df = False
else:
# The mf should not be treated as DFHF since the underlying
# scf object is regular SCF object
convert_df = True
else:
convert_df = False
if convert_df and getattr(out, 'with_df', None):
out.with_df = False
return out
def convert_to_rhf(mf, out=None):
'''Convert the given mean-field object to the corresponding restricted
HF/KS object
'''
from pyscf import scf
from pyscf import dft
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 = mf.mo_energy[0]
mf1.mo_coeff = mf.mo_coeff[0]
mf1.mo_occ = mf.mo_occ[0] + mf.mo_occ[1]
return mf1
if out is not None:
assert(isinstance(out, scf.hf.RHF))
if isinstance(mf, scf.hf.RHF):
out.__dict.__update(mf)
else: # UHF
out = update_mo_(mf, out)
return out
else:
hf_class = {scf.uhf.UHF : scf.rohf.ROHF,
scf.uhf_symm.UHF : scf.hf_symm.ROHF}
dft_class = {dft.uks.UKS : dft.roks.ROKS,
dft.uks_symm.UKS: dft.rks_symm.ROKS}
if isinstance(mf, scf.hf.RHF):
out = copy.copy(mf)
elif mf.__class__ in hf_class:
out = update_mo_(mf, scf.RHF(mf.mol))
elif mf.__class__ in dft_class:
out = update_mo_(mf, dft.RKS(mf.mol))
else:
msg =('Warn: Converting a decorated UHF object to the decorated '
'RHF object is unsafe.\nIt is recommended to create a '
'decorated RHF object explicitly and pass it to '
'convert_to_rhf function eg:\n'
' convert_to_rhf(mf, out=density_fit(scf.RHF(mol)))\n')
sys.stderr.write(msg)
# Python resolve the subclass inheritance dynamically based on MRO. We can
# change the subclass inheritance order to substitute RHF/RKS with UHF/UKS.
mro = mf.__class__.__mro__
mronew = None
for i, cls in enumerate(mro):
if cls in hf_class:
mronew = mro[:i] + hf_class[cls].__mro__
break
elif cls in dft_class:
mronew = mro[:i] + dft_class[cls].__mro__
break
if mronew is None:
raise RuntimeError('%s object is not SCF object')
out = update_mo_(mf, lib.overwrite_mro(mf, mronew))
return out
def convert_to_uhf(mf, out=None):
'''Convert the given mean-field object to the corresponding unrestricted
HF/KS object
'''
from pyscf import scf
from pyscf import dft
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 = numpy.array((mf.mo_energy, mf.mo_energy))
mf1.mo_coeff = numpy.array((mf.mo_coeff, mf.mo_coeff))
mf1.mo_occ = numpy.array((mf.mo_occ > 0, mf.mo_occ == 2),
dtype=numpy.double)
return mf1
if out is not None:
assert (isinstance(out, scf.uhf.UHF))
if isinstance(mf, scf.uhf.UHF):
out.__dict.__update(mf)
else: # RHF
out = update_mo_(mf, out)
return out
else:
hf_class = {
scf.hf.RHF: scf.uhf.UHF,
scf.rohf.ROHF: scf.uhf.UHF,
scf.hf_symm.RHF: scf.uhf_symm.UHF,
scf.hf_symm.ROHF: scf.uhf_symm.UHF
}
dft_class = {
dft.rks.RKS: dft.uks.UKS,
dft.roks.ROKS: dft.uks.UKS,
dft.rks_symm.RKS: dft.uks_symm.UKS,
dft.rks_symm.ROKS: dft.uks_symm.UKS
}
if isinstance(mf, scf.uhf.UHF):
out = copy.copy(mf)
elif mf.__class__ in hf_class:
out = update_mo_(mf, scf.UHF(mf.mol))
elif mf.__class__ in dft_class:
out = update_mo_(mf, dft.UKS(mf.mol))
else:
msg = ('Warn: Converting a decorated RHF object to the decorated '
'UHF object is unsafe.\nIt is recommended to create a '
'decorated UHF object explicitly and pass it to '
'convert_to_uhf function eg:\n'
' convert_to_uhf(mf, out=density_fit(scf.UHF(mol)))\n')
sys.stderr.write(msg)
# Python resolve the subclass inheritance dynamically based on MRO. We can
# change the subclass inheritance order to substitute RHF/RKS with UHF/UKS.
mro = mf.__class__.__mro__
mronew = None
for i, cls in enumerate(mro):
if cls in hf_class:
mronew = mro[:i] + hf_class[cls].__mro__
break
elif cls in dft_class:
mronew = mro[:i] + dft_class[cls].__mro__
break
if mronew is None:
raise RuntimeError('%s object is not SCF object')
out = update_mo_(mf, lib.overwrite_mro(mf, mronew))
return out