Update cal_gdmx and cal_gdmepsl.

Author: ErjieWu

source/module_hamilt_lcao/module_deepks/cal_gdmepsl.cpp

@@ -188,17 +188,6 @@ void LCAO_Deepks::cal_gdmepsl(const std::vector<std::vector<TK>>& dm,
                                                               * grad_overlap_1[jpol]->get_value(row_indexes[iw1],
                                                                                                 ib + m2)
                                                               * r1[ipol]);
-                                                    // gdmepsl.index_put_({mm, inl, m2, m1},
-                                                    //      ucell.lat0 * *dm_current
-                                                    //         * (grad_overlap_2[jpol]->get_value(col_indexes[iw2], ib +
-                                                    //         m2)
-                                                    //             * overlap_1->get_value(row_indexes[iw1], ib + m1)
-                                                    //             * r0[ipol]));
-                                                    // gdmepsl.index_put_({mm, inl, m2, m1},
-                                                    //         ucell.lat0 * *dm_current
-                                                    //             * (overlap_2->get_value(col_indexes[iw2], ib + m1)
-                                                    //                 * grad_overlap_1[jpol]->get_value(row_indexes[iw1], ib + m2)
-                                                    //                 * r1[ipol]));
                                                     mm++;
                                                 }
                                             }

source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp

@@ -167,47 +167,23 @@ void LCAO_Deepks::cal_gdmx(const std::vector<std::vector<TK>>& dm,
                                             for (int i = 0; i < 3; i++)
                                             {
                                                 //(<d/dX chi_mu|alpha_m>)<chi_nu|alpha_m'>
-                                                // gdmx.index_put_({i, iat, inl, m1, m2},
-                                                //        grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
-                                                //        * overlap_1->get_value(row_indexes[iw1], ib + m1) *
-                                                //        *dm_current);
                                                 accessor[i][iat][inl][m1][m2]
                                                     += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
                                                        * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current;
 
                                                 //(<d/dX chi_nu|alpha_m'>)<chi_mu|alpha_m>
-                                                // gdmx.index_put_({i, iat, inl, m2, m1},
-                                                //        grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
-                                                //        * overlap_1->get_value(row_indexes[iw1], ib + m1) *
-                                                //        *dm_current);
-                                                // gdmx[i][iat][inl][m2][m1]
-                                                //     += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
-                                                //        * overlap_1->get_value(row_indexes[iw1], ib + m1) *
-                                                //        *dm_current;
                                                 accessor[i][iat][inl][m1][m2]
                                                     += grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m1)
                                                        * overlap_1->get_value(row_indexes[iw1], ib + m2) * *dm_current;
 
                                                 // (<chi_mu|d/dX alpha_m>)<chi_nu|alpha_m'> = -(<d/dX
-                                                // chi_mu|alpha_m>)<chi_nu|alpha_m'> gdmx.index_put_({i, ibt2, inl, m1,
-                                                // m2},
-                                                //        -grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
-                                                //        * overlap_1->get_value(row_indexes[iw1], ib + m1) *
-                                                //        *dm_current);
+                                                // chi_mu|alpha_m>)<chi_nu|alpha_m'>
                                                 accessor[i][ibt2][inl][m1][m2]
                                                     -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
                                                        * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current;
 
                                                 //(<chi_nu|d/dX alpha_m'>)<chi_mu|alpha_m> = -(<d/dX
-                                                // chi_nu|alpha_m'>)<chi_mu|alpha_m>
-                                                // gdmx.index_put_({i, ibt2, inl, m2, m1},
-                                                //        -grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
-                                                //        * overlap_1->get_value(row_indexes[iw1], ib + m1) *
-                                                //        *dm_current);
-                                                // gdmx[i][ibt2][inl][m2][m1]
-                                                //     -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m2)
-                                                //        * overlap_1->get_value(row_indexes[iw1], ib + m1) *
-                                                //        *dm_current;
+                                                //chi_nu|alpha_m'>)<chi_mu|alpha_m>
                                                 accessor[i][ibt2][inl][m1][m2]
                                                     -= grad_overlap_2[i]->get_value(col_indexes[iw2], ib + m1)
                                                        * overlap_1->get_value(row_indexes[iw1], ib + m2) * *dm_current;