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,
omega=None,
exxdiv=None):
from pyscf.pbc.df import fft_jk
if omega is not None: # J/K for RSH functionals
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 J/K by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
vj = vk = None
if kpts.shape == (3, ):
vj, vk = fft_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
else:
if with_k:
vk = fft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band,
exxdiv)
if with_j:
vj = fft_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=None):
if omega is not None: # J/K for RSH functionals
cell = self.cell
# * AFT is computationally more efficient than GDF if the Coulomb
# attenuation tends to the long-range role (i.e. small omega).
# * Note: changing to AFT integrator may cause small difference to
# the GDF integrator. If a very strict GDF result is desired,
# we can disable this trick by setting
# LONGRANGE_AFT_TURNOVER_THRESHOLD to 0.
# * The sparse mesh is not appropriate for low dimensional systems
# with infinity vacuum since the ERI may require large mesh to
# sample density in vacuum.
if (omega < LONGRANGE_AFT_TURNOVER_THRESHOLD
and cell.dimension >= 2
and cell.low_dim_ft_type != 'inf_vacuum'):
mydf = aft.AFTDF(cell, self.kpts)
mydf.ke_cutoff = aft.estimate_ke_cutoff_for_omega(cell, omega)
mydf.mesh = tools.cutoff_to_mesh(cell.lattice_vectors(),
mydf.ke_cutoff)
else:
mydf = self
return _sub_df_jk_(mydf, 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
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
