just save

Author: JGHan7

abaInstall_HZWpara.sh

@@ -1,9 +1,9 @@
 rm -rf build
 
-#cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
-cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
+cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
+#cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
 
 #cmake --build build -j 52 2>job.err
-cmake --build build -j 52
+cmake --build build -j 48
 
 cmake --install build

source/module_esolver/esolver_ks_lcao.cpp

@@ -960,7 +960,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
     if( GlobalC::exx_info.info_global.cal_exx )
     {
         if( this->conv_esolver ) one_step_exx = true;
-
         // the case with hybrid functionals
         if( one_step_exx && iter==1 ) get_init_value_rdmft = true;
         else get_init_value_rdmft = false;
@@ -1124,8 +1123,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
         ModuleBase::TITLE("RDMFT", "E & Egradient");
         ModuleBase::timer::tick("RDMFT", "E & Egradient");
 
-        // if ( (!GlobalC::exx_info.info_global.cal_exx && iter == 1) || one_step_exx )
-        // if ( !GlobalC::exx_info.info_global.cal_exx || (GlobalC::exx_info.info_global.cal_exx && one_step_exx) )
         if( get_init_value_rdmft )
         {
             ModuleBase::matrix occ_number_ks(this->pelec->wg);
@@ -1134,15 +1131,13 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
                 for(int inb=0; inb < occ_number_ks.nc; ++inb) occ_number_ks(ik, inb) /= this->kv.wk[ik];
             }
 
-            // this->update_elec_rdmft(occ_number_ks, *(this->psi));
             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->run_rdmft(dE_dOccNum, dE_dWfc);
             double Etotal_RDMFT = this->rdmft_solver.run(dE_dOccNum, dE_dWfc);
 
             ModuleBase::timer::tick("RDMFT", "E & Egradient");
@@ -1255,14 +1250,14 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
         {
             for(int inb=0; inb < occ_number_ks.nc; ++inb) occ_number_ks(ik, inb) /= this->kv.wk[ik];
         } 
-        this->update_elec_rdmft(occ_number_ks, *(this->psi));
+        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->run_rdmft(dE_dOccNum, dE_dWfc);
+        double Etotal_RDMFT = this->rdmft_solver.run(dE_dOccNum, dE_dWfc);
     }
 
     /******** test RDMFT *********/
@@ -1394,19 +1389,6 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
 }
 
 
-// template <typename TK, typename TR>
-// double ESolver_KS_LCAO<TK, TR>::run_rdmft(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E_gradient_wfc)
-// {
-//     return this->rdmft_solver.run(E_gradient_occNum, E_gradient_wfc);
-// }
-
-// template <typename TK, typename TR>
-// void ESolver_KS_LCAO<TK, TR>::update_elec_rdmft(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in)
-// {
-//     this->rdmft_solver.update_elec(occ_number_in, wfc_in);
-// }
-
-
 //------------------------------------------------------------------------------
 //! the 20th,21th,22th functions of ESolver_KS_LCAO
 //! mohan add 2024-05-11

source/module_esolver/esolver_ks_lcao.h

@@ -48,10 +48,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {
 
     void cal_mag(const int istep, const bool print = false);
 
-    // double run_rdmft(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E_gradient_wfc);     // added by jghan for rdmft calculation, 2024-03-16
-
-    // void update_elec_rdmft(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in);   // added by jghan for rdmft calculation, 2024-03-16
-
   protected:
     virtual void before_scf(const int istep) override;