Fix check_gvx() bug when using mpirun.

Author: ErjieWu

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;
                                             }
                                         }
                                     }

source/module_hamilt_lcao/module_deepks/cal_gvx.cpp

@@ -99,10 +99,11 @@ void LCAO_Deepks::check_gvx(const int nat, const torch::Tensor& gvx)
     std::ofstream ofs_y;
     std::ofstream ofs_z;
 
-    ofs_x << std::setprecision(12);
-    ofs_y << std::setprecision(12);
-    ofs_z << std::setprecision(12);
-
+    if (GlobalV::MY_RANK != 0)
+    {
+        return;
+    }
+    
     auto accessor = gvx.accessor<double, 4>();
 
     for (int ia = 0; ia < nat; ia++)
@@ -125,7 +126,6 @@ void LCAO_Deepks::check_gvx(const int nat, const torch::Tensor& gvx)
         {
             for (int inl = 0; inl < inlmax / nat; inl++)
             {
-                int nm = 2 * inl_l[inl] + 1;
                 {
                     ofs_x << accessor[ia][0][ib][inl] << " ";
                     ofs_y << accessor[ia][1][ib][inl] << " ";

source/module_hamilt_lcao/module_deepks/test/Makefile.Objects

@@ -11,7 +11,6 @@ nnr.o\
 LCAO_deepks.o\
 LCAO_deepks_fdelta.o\
 LCAO_deepks_io.o\
-LCAO_deepks_mpi.o\
 LCAO_deepks_pdm.o\
 LCAO_deepks_phialpha.o\
 LCAO_deepks_vdelta.o\