def get_jk(self, dm, hermi=1, with_j=True, with_k=True,
direct_scf_tol=getattr(__config__, 'scf_hf_SCF_direct_scf_tol', 1e-13),
omega=None):
if omega is None:
return df_jk.get_jk(self, dm, hermi, with_j, with_k, direct_scf_tol)
# A temporary treatment for RSH-DF integrals
key = '%.6f' % omega
if key in self._rsh_df:
rsh_df = self._rsh_df[key]
else:
rsh_df = self._rsh_df[key] = copy.copy(self).reset()
logger.info(self, 'Create RSH-DF object %s for omega=%s', rsh_df, omega)
with rsh_df.mol.with_range_coulomb(omega):
return df_jk.get_jk(rsh_df, dm, hermi, with_j, with_k, direct_scf_tol)
def get_jk(self,
dm,
hermi=1,
with_j=True,
with_k=True,
direct_scf_tol=getattr(__config__, 'scf_hf_SCF_direct_scf_tol',
1e-13)):
return df_jk.get_jk(self, dm, hermi, with_j, with_k, direct_scf_tol)
def test_rhf_veff(self):
nao = mol.nao_nr()
numpy.random.seed(1)
dm = numpy.random.random((2, nao, nao))
mf = scf.density_fit(scf.RHF(mol), auxbasis='weigend')
vhf1 = mf.get_veff(mol, dm, hermi=0)
naux = mf._cderi.shape[0]
cderi = numpy.empty((naux, nao, nao))
for i in range(naux):
cderi[i] = lib.unpack_tril(mf._cderi[i])
vj0 = []
vk0 = []
for dmi in dm:
v1 = numpy.einsum('kij,ij->k', cderi, dmi)
vj0.append(numpy.einsum('kij,k->ij', cderi, v1))
v1 = numpy.einsum('pij,jk->pki', cderi, dmi.T)
vk0.append(numpy.einsum('pki,pkj->ij', cderi, v1))
vj1, vk1 = df_jk.get_jk(mf.with_df, dm, 0)
self.assertTrue(numpy.allclose(vj0, vj1))
self.assertTrue(numpy.allclose(numpy.array(vk0), vk1))
vhf0 = vj1 - vk1 * .5
self.assertTrue(numpy.allclose(vhf0, vhf1))
def test_rhf_veff(self):
nao = mol.nao_nr()
numpy.random.seed(1)
dm = numpy.random.random((2,nao,nao))
mf = scf.density_fit(scf.RHF(mol), auxbasis='weigend')
vhf1 = mf.get_veff(mol, dm, hermi=0)
naux = mf._cderi.shape[0]
cderi = numpy.empty((naux,nao,nao))
for i in range(naux):
cderi[i] = lib.unpack_tril(mf._cderi[i])
vj0 = []
vk0 = []
for dmi in dm:
v1 = numpy.einsum('kij,ij->k', cderi, dmi)
vj0.append(numpy.einsum('kij,k->ij', cderi, v1))
v1 = numpy.einsum('pij,jk->pki', cderi, dmi.T)
vk0.append(numpy.einsum('pki,pkj->ij', cderi, v1))
vj1, vk1 = df_jk.get_jk(mf.with_df, dm, 0)
self.assertTrue(numpy.allclose(vj0, vj1))
self.assertTrue(numpy.allclose(numpy.array(vk0), vk1))
vhf0 = vj1 - vk1 * .5
self.assertTrue(numpy.allclose(vhf0, vhf1))
def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
return df_jk.get_jk(self, dm, hermi, vhfopt, with_j, with_k)
def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
return df_jk.get_jk(self, dm, hermi, vhfopt, with_j, with_k)
def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
from pyscf.df import df_jk
return df_jk.get_jk(self, dm, hermi, vhfopt, with_j, with_k)
def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
from pyscf.df import df_jk
return df_jk.get_jk(self, dm, hermi, vhfopt, with_j, with_k)