def test_rsh_df4c_get_jk(self):
nao = mol.nao_nr() * 4
numpy.random.seed(1)
dm = numpy.random.random((2,nao,nao)) + 0j
dfobj = df.DF4C(mol)
vj, vk = dfobj.get_jk(dm, hermi=0, omega=1.1)
self.assertAlmostEqual(lib.finger(vj), 4.4552047176479235+50.015369284963256j, 4)
self.assertAlmostEqual(lib.finger(vk), 27.562574245800487+11.439296646723120j, 4)
vj1, vk1 = scf.dhf.get_jk(mol, dm, hermi=0, omega=1.1)
self.assertAlmostEqual(abs(vj-vj1).max(), 0, 2)
self.assertAlmostEqual(abs(vk-vk1).max(), 0, 2)
def test_rsh_df4c_get_jk(self):
with lib.temporary_env(lib.param, LIGHT_SPEED=1):
nao = mol.nao_nr() * 4
numpy.random.seed(1)
dm = numpy.random.random((2,nao,nao)) + numpy.random.random((2,nao,nao))*1j
dm[0] += scf.dhf.time_reversal_matrix(mol, dm[0])
dm[1] += scf.dhf.time_reversal_matrix(mol, dm[1])
dfobj = df.DF4C(mol)
vj, vk = dfobj.get_jk(dm, hermi=0, omega=0.9)
self.assertAlmostEqual(lib.finger(vj), 1364.9807926997748+215.73363929678885j, 4)
self.assertAlmostEqual(lib.finger(vk), 159.03611112342566+687.9032914356833j , 4)
vj1, vk1 = scf.dhf.get_jk(mol, dm, hermi=0, omega=0.9)
self.assertAlmostEqual(abs(vj-vj1).max(), 0, 2)
self.assertAlmostEqual(abs(vk-vk1).max(), 0, 2)
def density_fit(mf, auxbasis=None, with_df=None, only_dfj=False):
'''For the given SCF object, update the J, K matrix constructor with
corresponding density fitting integrals.
Args:
mf : an SCF object
Kwargs:
auxbasis : str or basis dict
Same format to the input attribute mol.basis. If auxbasis is
None, optimal auxiliary basis based on AO basis (if possible) or
even-tempered Gaussian basis will be used.
only_dfj : str
Compute Coulomb integrals only and no approximation for HF
exchange. Same to RIJONX in ORCA
Returns:
An SCF object with a modified J, K matrix constructor which uses density
fitting integrals to compute J and K
Examples:
>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='ccpvdz', verbose=0)
>>> mf = scf.density_fit(scf.RHF(mol))
>>> mf.scf()
-100.005306000435510
>>> mol.symmetry = 1
>>> mol.build(0, 0)
>>> mf = scf.density_fit(scf.UHF(mol))
>>> mf.scf()
-100.005306000435510
'''
from pyscf import df
from pyscf.scf import dhf
from pyscf.soscf import newton_ah
assert (isinstance(mf, scf.hf.SCF))
if with_df is None:
if isinstance(mf, dhf.UHF):
with_df = df.DF4C(mf.mol)
else:
with_df = df.DF(mf.mol)
with_df.max_memory = mf.max_memory
with_df.stdout = mf.stdout
with_df.verbose = mf.verbose
with_df.auxbasis = auxbasis
mf_class = mf.__class__
if isinstance(mf, _DFHF):
if getattr(mf.with_df, 'auxbasis', None) != auxbasis:
#logger.warn(mf, 'DF might have been initialized twice.')
mf = copy.copy(mf)
mf.with_df = with_df
mf.only_dfj = only_dfj
return mf
class DFHF(_DFHF, mf_class):
__doc__ = '''
Density fitting SCF class
Attributes for density-fitting SCF:
auxbasis : str or basis dict
Same format to the input attribute mol.basis.
The default basis 'weigend+etb' means weigend-coulomb-fit basis
for light elements and even-tempered basis for heavy elements.
with_df : DF object
Set mf.with_df = None to switch off density fitting mode.
See also the documents of class %s for other SCF attributes.
''' % mf_class
def __init__(self, mf, df, only_dfj):
self.__dict__.update(mf.__dict__)
self._eri = None
self.with_df = df
self.only_dfj = only_dfj
self._keys = self._keys.union(['with_df', 'only_dfj'])
def get_jk(self,
mol=None,
dm=None,
hermi=1,
with_j=True,
with_k=True,
omega=None):
if dm is None: dm = self.make_rdm1()
if self.with_df and self.only_dfj:
vj = vk = None
if with_j:
vj, vk = self.with_df.get_jk(dm, hermi, True, False,
self.direct_scf_tol, omega)
if with_k:
vk = mf_class.get_jk(self, mol, dm, hermi, False, True,
omega)[1]
elif self.with_df:
vj, vk = self.with_df.get_jk(dm, hermi, with_j, with_k,
self.direct_scf_tol, omega)
else:
vj, vk = mf_class.get_jk(self, mol, dm, hermi, with_j, with_k,
omega)
return vj, vk
# for pyscf 1.0, 1.1 compatibility
@property
def _cderi(self):
naux = self.with_df.get_naoaux()
return next(self.with_df.loop(blksize=naux))
@_cderi.setter
def _cderi(self, x):
self.with_df._cderi = x
@property
def auxbasis(self):
return getattr(self.with_df, 'auxbasis', None)
return DFHF(mf, with_df, only_dfj)
def density_fit(mf, auxbasis=None, with_df=None):
'''For the given SCF object, update the J, K matrix constructor with
corresponding density fitting integrals.
Args:
mf : an SCF object
Kwargs:
auxbasis : str or basis dict
Same format to the input attribute mol.basis. If auxbasis is
None, optimal auxiliary basis based on AO basis (if possible) or
even-tempered Gaussian basis will be used.
Returns:
An SCF object with a modified J, K matrix constructor which uses density
fitting integrals to compute J and K
Examples:
>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='ccpvdz', verbose=0)
>>> mf = scf.density_fit(scf.RHF(mol))
>>> mf.scf()
-100.005306000435510
>>> mol.symmetry = 1
>>> mol.build(0, 0)
>>> mf = scf.density_fit(scf.UHF(mol))
>>> mf.scf()
-100.005306000435510
'''
from pyscf import df
from pyscf.scf import dhf
from pyscf.soscf import newton_ah
assert (isinstance(mf, scf.hf.SCF))
if isinstance(mf, _DFHF):
if mf.with_df is None:
mf = mf.__class__(mf)
elif mf.with_df.auxbasis != auxbasis:
if (isinstance(mf, newton_ah._CIAH_SOSCF)
and isinstance(mf._scf, _DFHF)):
mf.with_df = copy.copy(mf.with_df)
mf.with_df.auxbasis = auxbasis
else:
raise RuntimeError('DFHF has been initialized. '
'It cannot be initialized twice.')
return mf
if with_df is None:
if isinstance(mf, dhf.UHF):
with_df = df.DF4C(mf.mol)
else:
with_df = df.DF(mf.mol)
with_df.max_memory = mf.max_memory
with_df.stdout = mf.stdout
with_df.verbose = mf.verbose
with_df.auxbasis = auxbasis
mf_class = mf.__class__
class DFHF(mf_class, _DFHF):
__doc__ = '''
Density fitting SCF class
Attributes for density-fitting SCF:
auxbasis : str or basis dict
Same format to the input attribute mol.basis.
The default basis 'weigend+etb' means weigend-coulomb-fit basis
for light elements and even-tempered basis for heavy elements.
with_df : DF object
Set mf.with_df = None to switch off density fitting mode.
See also the documents of class %s for other SCF attributes.
''' % mf_class
def __init__(self, mf):
self.__dict__.update(mf.__dict__)
self._eri = None
self.auxbasis = auxbasis
self.direct_scf = False
self.with_df = with_df
self._keys = self._keys.union(['auxbasis', 'with_df'])
def get_jk(self, mol=None, dm=None, hermi=1):
if self.with_df:
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
vj, vk = self.with_df.get_jk(dm, hermi)
return vj, vk
else:
return mf_class.get_jk(self, mol, dm, hermi)
def get_j(self, mol=None, dm=None, hermi=1):
if self.with_df:
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
vj = self.with_df.get_jk(dm, hermi, with_k=False)[0]
return vj
else:
return mf_class.get_j(self, mol, dm, hermi)
def get_k(self, mol=None, dm=None, hermi=1):
if self.with_df:
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
vk = self.with_df.get_jk(dm, hermi, with_j=False)[1]
return vk
else:
return mf_class.get_k(self, mol, dm, hermi)
# _cderi accesser for pyscf 1.0, 1.1 compatibility
@property
def _cderi(self):
return self.with_df._cderi
@_cderi.setter
def _cderi(self, x):
self.with_df._cderi = x
return DFHF(mf)
def density_fit(mf, auxbasis=None, with_df=None):
'''For the given SCF object, update the J, K matrix constructor with
corresponding density fitting integrals.
Args:
mf : an SCF object
Kwargs:
auxbasis : str or basis dict
Same format to the input attribute mol.basis. If auxbasis is
None, optimal auxiliary basis based on AO basis (if possible) or
even-tempered Gaussian basis will be used.
Returns:
An SCF object with a modified J, K matrix constructor which uses density
fitting integrals to compute J and K
Examples:
>>> mol = gto.M(atom='H 0 0 0; F 0 0 1', basis='ccpvdz', verbose=0)
>>> mf = scf.density_fit(scf.RHF(mol))
>>> mf.scf()
-100.005306000435510
>>> mol.symmetry = 1
>>> mol.build(0, 0)
>>> mf = scf.density_fit(scf.UHF(mol))
>>> mf.scf()
-100.005306000435510
'''
from pyscf import df
from pyscf.scf import dhf
mf_class = mf.__class__
if mf_class.__doc__ is None:
doc = ''
else:
doc = mf_class.__doc__
if with_df is None:
if isinstance(mf, dhf.UHF):
with_df = df.DF4C(mf.mol)
else:
with_df = df.DF(mf.mol)
with_df.max_memory = mf.max_memory
with_df.stdout = mf.stdout
with_df.verbose = mf.verbose
with_df.auxbasis = auxbasis
class DFHF(mf_class, _DFHF):
__doc__ = doc + \
'''
Attributes for density-fitting SCF:
auxbasis : str or basis dict
Same format to the input attribute mol.basis.
The default basis 'weigend+etb' means weigend-coulomb-fit basis
for light elements and even-tempered basis for heavy elements.
'''
def __init__(self):
self.__dict__.update(mf.__dict__)
self.auxbasis = auxbasis
self.direct_scf = False
self.with_df = with_df
self._keys = self._keys.union(['auxbasis', 'with_df'])
def get_jk(self, mol=None, dm=None, hermi=1):
if self.with_df:
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
vj, vk = self.with_df.get_jk(dm, hermi)
return vj, vk
else:
return mf_class.get_jk(self, mol, dm, hermi)
def get_j(self, mol=None, dm=None, hermi=1):
if self.with_df:
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
vj = self.with_df.get_jk(dm, hermi, with_k=False)[0]
return vj
else:
return mf_class.get_j(self, mol, dm, hermi)
def get_k(self, mol=None, dm=None, hermi=1):
if self.with_df:
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
vk = self.with_df.get_jk(dm, hermi, with_j=False)[1]
return vk
else:
return mf_class.get_k(self, mol, dm, hermi)
# _cderi accesser for pyscf 1.0, 1.1 compatibility
@property
def _cderi(self):
return self.with_df._cderi
@_cderi.setter
def _cderi(self, x):
self.with_df._cderi = x
@property
def _tag_df(self):
sys.stderr.write(
'WARN: Deprecated attribute ._tag_df will be removed in future release. '
'It is replaced by attribute .with_df\n')
if self.with_df:
return True
else:
return False
return DFHF()
