prepare for PR

Author: JGHan7

source/Makefile.Objects

@@ -584,7 +584,6 @@ OBJS_LCAO=evolve_elec.o\
       LCAO_set_fs.o\
       LCAO_set_st.o\
       LCAO_nl_mu.o\
-      LCAO_nnr.o\
       LCAO_set_zero.o\
       LCAO_allocate.o\
       LCAO_set_mat2d.o\

source/module_base/module_mixing/test/mixing_test.cpp

@@ -1,4 +1,6 @@
+#ifdef _OPENMP
 #include <omp.h>
+#endif
 
 #include "../broyden_mixing.h"
 #include "../plain_mixing.h"
@@ -151,7 +153,9 @@ class Mixing_Test : public testing::Test
 
 TEST_F(Mixing_Test, BroydenSolveLinearEq)
 {
+#ifdef _OPENMP
     omp_set_num_threads(1);
+#endif
     init_method("broyden");
     std::vector<double> x_in = xd_ref;
     std::vector<double> x_out(3);
@@ -196,7 +200,9 @@ TEST_F(Mixing_Test, BroydenSolveLinearEq)
 
 TEST_F(Mixing_Test, PulaySolveLinearEq)
 {
+#ifdef _OPENMP
     omp_set_num_threads(1);
+#endif
     init_method("pulay");
     std::vector<double> x_in = xd_ref;
     std::vector<double> x_out(3);
@@ -242,7 +248,9 @@ TEST_F(Mixing_Test, PulaySolveLinearEq)
 
 TEST_F(Mixing_Test, PlainSolveLinearEq)
 {
+#ifdef _OPENMP
     omp_set_num_threads(1);
+#endif
     init_method("plain");
     std::vector<double> x_in = xd_ref;
     std::vector<double> x_out(3);

source/module_elecstate/test/charge_mixing_test.cpp

@@ -10,7 +10,10 @@
 #include "module_basis/module_pw/pw_basis.h"
 #include "module_hamilt_general/module_xc/xc_functional.h"
 #undef private
+
+#ifdef _OPENMP
 #include <omp.h>
+#endif
 
 int FUNC_TYPE = 1;
 
@@ -116,7 +119,9 @@ class ChargeMixingTest : public ::testing::Test
 
 TEST_F(ChargeMixingTest, SetMixingTest)
 {
+#ifdef _OPENMP
     omp_set_num_threads(1);
+#endif
     PARAM.input.nspin = 1;
     Charge_Mixing CMtest;
     CMtest.set_rhopw(&pw_basis, &pw_basis);
@@ -214,7 +219,9 @@ TEST_F(ChargeMixingTest, SetMixingTest)
 
 TEST_F(ChargeMixingTest, InitMixingTest)
 {
+#ifdef _OPENMP
     omp_set_num_threads(1);
+#endif
     PARAM.input.nspin = 1;
     FUNC_TYPE = 1;
     Charge_Mixing CMtest;

source/module_esolver/esolver_ks_lcao.cpp

@@ -938,24 +938,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(const int istep, int& iter)
         }
     }
 
-    // 2.5) determine whether rdmft needs to get the initial value, added by jghan, 2024-10-25
-    int one_step_exx = false;
-    bool get_init_value_rdmft = false;
-    if( iter == 1 ) get_init_value_rdmft = true; // the case without hybrid functionals
 #ifdef __EXX
-    if( GlobalC::exx_info.info_global.cal_exx )
-    {
-        if( this->conv_esolver ) one_step_exx = true;
-        // the case with hybrid functionals, calculate rdmft just after updateExx, cal once in  one inner loop
-        if( one_step_exx ) get_init_value_rdmft = true;
-        else get_init_value_rdmft = false;
-    }
-#endif
-
-#ifdef __EXX
-
-    if( GlobalC::exx_info.info_global.cal_exx && this->conv_esolver ) one_step_exx = true;
-
     // 3) save exx matrix
     if (PARAM.inp.calculation != "nscf")
     {
@@ -1037,23 +1020,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(const int istep, int& iter)
     {
         GlobalC::dftu.initialed_locale = true;
     }
-
-    // 7) rdmft, added by jghan, 2024-10-25
-    if ( PARAM.inp.rdmft == true  && get_init_value_rdmft )
-    {
-            ModuleBase::matrix occ_number_ks(this->pelec->wg);
-            for(int ik=0; ik < occ_number_ks.nr; ++ik) { for(int inb=0; inb < occ_number_ks.nc; ++inb) occ_number_ks(ik, inb) /= this->kv.wk[ik]; }
-            this->rdmft_solver.update_elec(occ_number_ks, *(this->psi));
-
-            //initialize the gradients of Etotal on occupation numbers and wfc, and set all elements to 0. 
-            ModuleBase::matrix dE_dOccNum(this->pelec->wg.nr, this->pelec->wg.nc, true);
-            psi::Psi<TK> dE_dWfc(this->psi->get_nk(), this->psi->get_nbands(), this->psi->get_nbasis()); 
-            dE_dWfc.zero_out();
-
-            double Etotal_RDMFT = this->rdmft_solver.run(dE_dOccNum, dE_dWfc);
-            // break;
-    }
-
 }
 
 //------------------------------------------------------------------------------

source/module_esolver/set_matrix_grid.cpp

@@ -68,6 +68,7 @@ void ESolver_KS_LCAO<TK, TR>::set_matrix_grid(Record_adj& ra)
                              this->pw_rho->nplane,
                              this->pw_rho->startz_current,
                              GlobalC::ucell,
+                             GlobalC::GridD,
                              dr_uniform,
                              rcuts,
                              psi_u,
@@ -85,14 +86,7 @@ void ESolver_KS_LCAO<TK, TR>::set_matrix_grid(Record_adj& ra)
     // and allocate the space for H(R) and S(R).
     // If k point is used here, allocate HlocR after atom_arrange.
     ra.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
-
-    if (!PARAM.globalv.gamma_only_local)
-    {
-        // need to first calculae lgd.
-        // using GridT.init.
-        this->GridT.cal_nnrg(&this->pv, orb_.cutoffs());
-    }
-
+    
     ModuleBase::timer::tick("ESolver_KS_LCAO", "set_matrix_grid");
     return;
 }

source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt

@@ -27,7 +27,6 @@ if(ENABLE_LCAO)
         spar_hsr.cpp
         spar_st.cpp
         spar_u.cpp
-        LCAO_nnr.cpp
 		LCAO_set_fs.cpp
 		LCAO_set_st.cpp
 		LCAO_nl_mu.cpp