after merging into abacus-v3.8.0, the first compilation passed, but the program has not been run yet

Author: JGHan7

source/module_esolver/esolver_ks.cpp

@@ -638,7 +638,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
 
                 std::cout << "\n\n\n******\nget the initial values of wfc and occ_numbers successfully\n******\n\n\n" << std::endl;
 
-                break;
+                // break;
             }
         }
 

source/module_esolver/esolver_ks_lcao.cpp

@@ -260,6 +260,9 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
         this->pelec->fixed_weights(PARAM.inp.ocp_kb, GlobalV::NBANDS, GlobalV::nelec);
     }
 
+
+    std::cout << "\n\n\n******\n" << 1.0 << "\n******\n\n\n" << std::endl;
+
     // add by jghan for rdmft calculation
     // if( PARAM.inp.ab_initio_type == "rdmft" )
     if( 1 )
@@ -273,6 +276,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
         // rdmft_solver.update_ion(ucell, LM, *(this->pw_rho), GlobalC::ppcell.vloc, this->sf.strucFac, this->LOC);
     }
 
+    std::cout << "\n\n\n******\n" << 1.1 << "\n******\n\n\n" << std::endl;
+
     // 15) if kpar is not divisible by nks, print a warning
     if (GlobalV::KPAR_LCAO > 1)
     {

source/module_hamilt_general/module_xc/xc_functional.cpp

@@ -18,7 +18,7 @@ std::vector<int> XC_Functional::func_id(1);
 int XC_Functional::func_type = 0;
 bool XC_Functional::use_libxc = true;
 double XC_Functional::hybrid_alpha = 0.25;
-std::map<int, double> scaling_factor_xc = { {XC_GGA_X_ITYH, 1.0} }; // added by jghan, 2024-10-10
+std::map<int, double> XC_Functional::scaling_factor_xc = { {XC_GGA_X_ITYH, 1.0} }; // added by jghan, 2024-10-10
 
 void XC_Functional::set_hybrid_alpha(const double alpha_in)
 {

source/module_rdmft/rdmft.cpp

@@ -98,6 +98,7 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
     // else nk_total = kv->nks;
 
     nk_total = ModuleSymmetry::Symmetry::symm_flag == -1 ? kv->nkstot_full: kv->nks;
+    nbands_total = PARAM.inp.nbands;
     nspin = PARAM.inp.nspin;
 
     // XC_func_rdmft = "power"; // just for test 
@@ -108,26 +109,24 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
     // std::cout << "\n\n\n******\nXC-functional in GlobalC::atom: " << GlobalC::ucell.atoms[0].ncpp.xc_func << "\n******\n\n\n" << std::endl;
     // if( XC_func_rdmft == "default" ) XC_func_rdmft = "default";
 
-    // create desc[] and something about MPI to Eij(nbands*nbands)
-    std::ofstream ofs_running;
-    std::ofstream ofs_warning;
+    std::cout << "\n\n\n******\nnbands_total: " << nbands_total << "\nnb2d:     " << 
+                PARAM.inp.nb2d << "\nblacs_ctxt:   " << ParaV->blacs_ctxt << "\n******\n\n\n" << std::endl;
+
+    // // create desc[] and something about MPI to Eij(nbands*nbands)
+    // std::ofstream ofs_running;
+    // std::ofstream ofs_warning;
     // para_Eij.set_block_size(GlobalV::NB2D);
     // para_Eij.set_proc_dim(GlobalV::DSIZE);
     // para_Eij.comm_2D = ParaV->comm_2D;
     // para_Eij.blacs_ctxt = ParaV->blacs_ctxt;
     // para_Eij.set_local2global( GlobalV::NBANDS, GlobalV::NBANDS, ofs_running, ofs_warning );
     // para_Eij.set_desc( GlobalV::NBANDS, GlobalV::NBANDS, para_Eij.get_row_size(), false );
-    para_Eij.set(nbands_total, nbands_total, PARAM.inp.nb2d, ParaV->blacs_ctxt);
+    para_Eij.set(nbands_total, nbands_total, ParaV->nb, ParaV->blacs_ctxt); // maybe in default, PARAM.inp.nb2d = 0, can't be used
+    // para_Eij.init(nbands_total, nbands_total, PARAM.inp.nb2d, MPI_COMM_WORLD);
 
     // // learn from "module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp"
-    // int try_nb = para_Eij.init(GlobalV::NBANDS, GlobalV::NBANDS, PARAM.inp.nb2d, DIAG_WORLD); // DIAG_WORLD is wrong
-    // try_nb += para_Eij.set_nloc_wfc_Eij(GlobalV::NBANDS, ofs_running, ofs_warning);
-    // if (try_nb != 0)
-    // {
-    //     para_Eij.set(GlobalV::NBANDS, GlobalV::NBANDS, 1, para_Eij.blacs_ctxt);
-    //     try_nb = para_Eij.set_nloc_wfc_Eij(GlobalV::NBANDS, GlobalV::ofs_running, GlobalV::ofs_warning);
-    // }
-    // para_Eij.set_desc_wfc_Eij(GlobalV::NBANDS, GlobalV::NBANDS, para_Eij.nrow);
+
+    std::cout << "\n\n\n******\n" << 0.001 << "\n******\n\n\n" << std::endl;
 
 
     // 
@@ -196,6 +195,8 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
     HR_dft_XC->set_zero();
     // HR_local->set_zero();
 
+    std::cout << "\n\n\n******\n" << 0.1 << "\n******\n\n\n" << std::endl;
+
     if( GlobalC::exx_info.info_global.cal_exx )
     {
         if (GlobalC::exx_info.info_ri.real_number)
@@ -219,6 +220,8 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
         HR_dft_XC->fix_gamma();
     }
 
+    std::cout << "\n\n\n******\n" << 0.2 << "\n******\n\n\n" << std::endl;
+
 }
 
 

source/module_rdmft/rdmft.h

@@ -105,8 +105,8 @@ class RDMFT
     /****** these parameters are passed in from outside, don't need delete ******/
 
     int nk_total = 0;
+    int nbands_total;
     int nspin = 1;
-    int nbands_total = PARAM.inp.nbands;
     std::string XC_func_rdmft;
     double alpha_power = 0.656; // 0.656 for soilds, 0.525 for dissociation of H2, 0.55~0.58 for HEG