def get_jk(self,
dm,
hermi=1,
kpts=None,
kpts_band=None,
with_j=True,
with_k=True,
exxdiv='ewald'):
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
if kpts.shape == (3, ):
return df_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
vj = vk = None
if with_k:
vk = df_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
if with_j:
vj = df_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
def get_jk(self,
dm,
hermi=1,
kpts=None,
kpts_band=None,
with_j=True,
with_k=True,
omega=None,
exxdiv='ewald'):
# J/K for RSH functionals
if omega is not None:
return _sub_df_jk_(self, dm, hermi, kpts, kpts_band, with_j,
with_k, omega, exxdiv)
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
if kpts.shape == (3, ):
return mpi_df_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
vj = vk = None
if with_k:
vk = mpi_df_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
if with_j:
vj = mpi_df_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
def get_jk(self, dm, hermi=1, kpts=None, kpts_band=None,
with_j=True, with_k=True, exxdiv='ewald'):
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
if kpts.shape == (3,):
return mpi_df_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
vj = vk = None
if with_k:
vk = mpi_df_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
if with_j:
vj = mpi_df_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk