Update cal_gdmx.cpp

deepmodeling · Jan 4, 2025 · af61224 · af61224
1 parent b4eae9c
commit af61224
Showing 1 changed file with 6 additions and 6 deletions.
diff --git a/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp b/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp
@@ -172,9 +172,9 @@ void LCAO_Deepks::cal_gdmx(const std::vector<std::vector<TK>>& dm,
                                                        * overlap_1->get_value(row_indexes[iw1], ib + m1) * *dm_current;
 
                                                 //(<d/dX chi_nu|alpha_m'>)<chi_mu|alpha_m>
-                                                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;
+                                                accessor[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;
 
                                                 // (<chi_mu|d/dX alpha_m>)<chi_nu|alpha_m'> = -(<d/dX
                                                 // chi_mu|alpha_m>)<chi_nu|alpha_m'>
@@ -184,9 +184,9 @@ void LCAO_Deepks::cal_gdmx(const std::vector<std::vector<TK>>& dm,
 
                                                 //(<chi_nu|d/dX alpha_m'>)<chi_mu|alpha_m> = -(<d/dX
                                                 //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;
+                                                accessor[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;
                                             }
                                         }
                                     }