Esempi in Python per vxc_pack

Esempio n. 1

  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)

Esempio n. 2

 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)

Esempio n. 3

File: tddft_iter.py Progetto: chrinide/pyscf

 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)

Esempio n. 4

File: m_prod_basis_obsolete.py Progetto: chrinide/pyscf

 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)

Esempio n. 5

 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)