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,
exxdiv='ewald'):
from pyscf.pbc.df import fft_jk
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)
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, exxdiv=None):
from pyscf.pbc.df import fft_jk, fft_occk
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_j:
vj = fft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
if with_k:
if self.occ == False:
vk = fft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
else:
vk = fft_occk.get_k_kpts_occ(self, dm, hermi, kpts, kpts_band, exxdiv)
return vj, vk