From af61224f4d621465dd4298c0f38521a9319c5dcd Mon Sep 17 00:00:00 2001
From: Erjie Wu <110683255+ErjieWu@users.noreply.github.com>
Date: Sat, 4 Jan 2025 19:56:34 +0800
Subject: [PATCH] Update cal_gdmx.cpp

---
 source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp b/source/module_hamilt_lcao/module_deepks/cal_gdmx.cpp
index 9f40c7d3c3..4dc151af64 100644
--- 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;
                                             }
                                         }
                                     }