save

Author: JGHan7

abaInstall_HZWpara.sh

@@ -1,7 +1,7 @@
 rm -rf build
 
-#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/ -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 -DMPI_CXX_COMPILER=mpiicpc -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

source/module_esolver/esolver_ks_lcao.cpp

@@ -952,11 +952,27 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
         }
     }
 
-    // 2.5) determine whether to update exx, added by jghan, 2024-10-25
+    // 2.5) determine whether rdmft needs to get the initial value, added by jghan, 2024-10-25
     bool one_step_exx = false;
-    if( GlobalC::exx_info.info_global.cal_exx && this->conv_esolver ) one_step_exx = true;
+    bool get_init_value_rdmft = false;
+    // the case without hybrid functionals
+    if( iter == 1 ) get_init_value_rdmft = true;
+
+#ifdef __EXX
+    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;
+    }
+#endif
 
 #ifdef __EXX
+
+    if( GlobalC::exx_info.info_global.cal_exx && this->conv_esolver ) one_step_exx = true;
+
     // 3) save exx matrix
     int two_level_step = GlobalC::exx_info.info_ri.real_number ? this->exd->two_level_step : this->exc->two_level_step;
 
@@ -1111,7 +1127,8 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
         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 ( !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);
             for(int ik=0; ik < occ_number_ks.nr; ++ik)
@@ -1131,7 +1148,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
             ModuleBase::timer::tick("RDMFT", "E & Egradient");
 
             // break;
-            one_step_exx = false;
         }
     }
 

source/module_rdmft/rdmft.cpp

@@ -850,26 +850,18 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
         E_RDMFT[1] = getEnergy(Ehartree_n_k);
 
         // for Exc
+#ifdef __EXX
         if( GlobalC::exx_info.info_global.cal_exx )
         {
-            // E_RDMFT[2] = 0.0;
             ModuleBase::matrix Exc_n_k(wg.nr, wg.nc, true);
             // because we have got wk_fun_occNum, we can use symbol=1 realize it
             occNum_Mul_wfcHwfc(wk_fun_occNum, wfcHwfc_exx_XC, Exc_n_k, 1);
             E_RDMFT[2] = getEnergy(Exc_n_k);
             Parallel_Reduce::reduce_all(E_RDMFT[2]);
-
-            // // test
-            // std::cout << "\n\n\n******\nE_exx-type in rdmft: " << E_RDMFT[2] << "\n******\n\n" << std::endl;
-            // std::cout << "\n\n\n******\nE_dft-xc in rdmft: " << etxc << "\n******\n\n" << std::endl;
-
-            // if E_XC is hybrid functional
-            E_RDMFT[2] += etxc;
-        }
-        else
-        {
-            E_RDMFT[2] = etxc;
         }
+#endif
+        // the initial value of E_RDMFT[2] is 0.0
+        E_RDMFT[2] += etxc;
 
         // add up the results obtained by all processors, or we can do reduce_all(wfcHwfc_) before add_wg() used for Etotal to replace it
         Parallel_Reduce::reduce_all(E_RDMFT[0]);
@@ -902,8 +894,9 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
 
     // print results
     std::cout << "\n\nfrom class RDMFT: \nXC_fun: " << XC_func_rdmft << std::endl;
+#ifdef __EXX
     if( GlobalC::exx_info.info_global.cal_exx ) std::cout << "alpha_power: " << alpha_power << std::endl;
-
+#endif
     std::cout << std::fixed << std::setprecision(10) 
                 << "******\nE(TV + Hartree + XC) by RDMFT:   " << E_RDMFT[3] 
                 << "\n\nE_TV_RDMFT:      " << E_RDMFT[0] 

source/module_rdmft/rdmft_tools.h

@@ -31,8 +31,10 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
 
 // used by Exx&LRI
+#ifdef __EXX
 #include "module_ri/RI_2D_Comm.h"
 #include "module_ri/Exx_LRI.h"
+#endif
 
 // there are some operator reload to print data in different formats
 #include "module_ri/test_code/test_function.h"