Python r_get_jk Examples

Example #1

File: df.py Project: zzy2014/pyscf

    def get_jk(self, dm, hermi=1, with_j=True, with_k=True,
               direct_scf_tol=getattr(__config__, 'scf_hf_SCF_direct_scf_tol', 1e-13),
               omega=None):
        if omega is None:
            return df_jk.r_get_jk(self, dm, hermi, with_j, with_k)

        # A temporary treatment for RSH-DF integrals
        key = '%.6f' % omega
        if key in self._rsh_df:
            rsh_df = self._rsh_df[key]
        else:
            rsh_df = self._rsh_df[key] = copy.copy(self).reset()
            logger.info(self, 'Create RSH-DF object %s for omega=%s', rsh_df, omega)

        with rsh_df.mol.with_range_coulomb(omega):
            return df_jk.r_get_jk(rsh_df, dm, hermi, with_j, with_k)

Example #2

 def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
     return df_jk.r_get_jk(self, dm, hermi)

Example #3

File: df.py Project: chrinide/pyscf

 def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
     return df_jk.r_get_jk(self, dm, hermi)

Example #4

File: df.py Project: mattwelborn/pyscf

 def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
     from pyscf.df import df_jk
     return df_jk.r_get_jk(self, dm, hermi)

Example #5

File: df.py Project: eronca/pyscf

 def get_jk(self, dm, hermi=1, vhfopt=None, with_j=True, with_k=True):
     from pyscf.df import df_jk
     return df_jk.r_get_jk(self, dm, hermi)