def comp_fxc_pack(self, dm, xc_code, kernel = None, **kvargs):
""" Computes the packed version of the Hartree kernel """
from pyscf.nao.m_vxc_pack import vxc_pack
if kernel is None:
return vxc_pack(self.sv, dm, xc_code, deriv=2, kernel=kernel, ao_log=self.prod_log, **kvargs)
else:
vxc_pack(self.sv, dm, xc_code, deriv=2, kernel=kernel, ao_log=self.prod_log, **kvargs)
def comp_fxc_pack(self, **kw):
""" Computes the packed version of the xc kernel """
from pyscf.nao.m_vxc_pack import vxc_pack
return vxc_pack(self.sv, deriv=2, ao_log=self.prod_log, **kw)
def comp_fxc_pack(self, **kw): """Computes the packed version of the TDDFT interaction kernel """ from pyscf.nao.m_vxc_pack import vxc_pack vxc_pack(self, deriv=2, ao_log=self.pb.prod_log, **kw)
def comp_fxc_pack(self, **kw): """ Computes the packed version of the xc kernel """ from pyscf.nao.m_vxc_pack import vxc_pack return vxc_pack(self.sv, deriv=2, ao_log=self.prod_log, **kw)
def comp_fxc_pack(self, **kw):
"""Computes the packed version of the TDDFT interaction kernel """
from pyscf.nao.m_vxc_pack import vxc_pack
vxc_pack(self, deriv=2, ao_log=self.pb.prod_log, **kw)