change name

Qianruipku · Qianruipku · commit c5dc8cea0fdd · 2025-01-22T09:22:29.000+08:00
diff --git a/source/driver.cpp b/source/driver.cpp
@@ -152,9 +152,9 @@ void Driver::reading()
                                 GlobalV::MY_RANK,
                                 PARAM.inp.bndpar,
                                 GlobalV::KPAR,
-                                GlobalV::NPROC_IN_STOGROUP,
+                                GlobalV::NPROC_IN_BNDGROUP,
                                 GlobalV::RANK_IN_BPGROUP,
-                                GlobalV::MY_STOGROUP,
+                                GlobalV::MY_BNDGROUP,
                                 GlobalV::NPROC_IN_POOL,
                                 GlobalV::RANK_IN_POOL,
                                 GlobalV::MY_POOL);
diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -20,9 +20,9 @@ int NPROC = 1; ///< global number of process
 int KPAR = 1;  ///< global number of pools
 int MY_RANK = 0; ///< global index of process
 int MY_POOL = 0; ///< global index of pool (count in pool)
-int MY_STOGROUP = 0;
+int MY_BNDGROUP = 0;
 int NPROC_IN_POOL = 1; ///< local number of process in a pool
-int NPROC_IN_STOGROUP = 1;
+int NPROC_IN_BNDGROUP = 1;
 int RANK_IN_POOL = 0; ///< global index of pool (count in process), my_rank in each pool
 int RANK_IN_BPGROUP = 0;
 int DRANK = -1; ///< mohan add 2012-01-13, must be -1, so we can recognize who
diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -33,9 +33,9 @@ extern int NPROC;
 extern int KPAR;
 extern int MY_RANK;
 extern int MY_POOL;
-extern int MY_STOGROUP;
+extern int MY_BNDGROUP;
 extern int NPROC_IN_POOL;
-extern int NPROC_IN_STOGROUP;
+extern int NPROC_IN_BNDGROUP;
 extern int RANK_IN_POOL;
 extern int RANK_IN_BPGROUP;
 extern int DRANK;
diff --git a/source/module_base/parallel_global.cpp b/source/module_base/parallel_global.cpp
@@ -253,9 +253,9 @@ void Parallel_Global::init_pools(const int& NPROC,
                                  const int& MY_RANK,
                                  const int& BNDPAR,
                                  const int& KPAR,
-                                 int& NPROC_IN_STOGROUP,
+                                 int& NPROC_IN_BNDGROUP,
                                  int& RANK_IN_BPGROUP,
-                                 int& MY_STOGROUP,
+                                 int& MY_BNDGROUP,
                                  int& NPROC_IN_POOL,
                                  int& RANK_IN_POOL,
                                  int& MY_POOL)
@@ -268,9 +268,9 @@ void Parallel_Global::init_pools(const int& NPROC,
                                   MY_RANK,
                                   BNDPAR,
                                   KPAR,
-                                  NPROC_IN_STOGROUP,
+                                  NPROC_IN_BNDGROUP,
                                   RANK_IN_BPGROUP,
-                                  MY_STOGROUP,
+                                  MY_BNDGROUP,
                                   NPROC_IN_POOL,
                                   RANK_IN_POOL,
                                   MY_POOL);
@@ -316,16 +316,16 @@ void Parallel_Global::divide_pools(const int& NPROC,
                                    const int& MY_RANK,
                                    const int& BNDPAR,
                                    const int& KPAR,
-                                   int& NPROC_IN_STOGROUP,
+                                   int& NPROC_IN_BNDGROUP,
                                    int& RANK_IN_BPGROUP,
-                                   int& MY_STOGROUP,
+                                   int& MY_BNDGROUP,
                                    int& NPROC_IN_POOL,
                                    int& RANK_IN_POOL,
                                    int& MY_POOL)
 {
     // note: the order of k-point parallelization and band parallelization is important
     //       The order will not change the behavior of INTER_POOL or PARAPW_WORLD, and MY_POOL
-    //       and MY_STOGROUP will be the same as well.
+    //       and MY_BNDGROUP will be the same as well.
     if(BNDPAR > 1 && NPROC %(BNDPAR * KPAR) != 0)
     {
         std::cout << "Error: When BNDPAR = " << BNDPAR << " > 1, number of processes (" << NPROC << ") must be divisible by the number of groups ("
@@ -358,17 +358,17 @@ void Parallel_Global::divide_pools(const int& NPROC,
     
     if(BNDPAR > 1)
     {
-        NPROC_IN_STOGROUP = kpar_group.ngroups * bndpar_group.nprocs_in_group;
+        NPROC_IN_BNDGROUP = kpar_group.ngroups * bndpar_group.nprocs_in_group;
         RANK_IN_BPGROUP = kpar_group.my_group * bndpar_group.nprocs_in_group + bndpar_group.rank_in_group;
-        MY_STOGROUP = bndpar_group.my_group;
-        MPI_Comm_split(MPI_COMM_WORLD, MY_STOGROUP, RANK_IN_BPGROUP, &STO_WORLD);
+        MY_BNDGROUP = bndpar_group.my_group;
+        MPI_Comm_split(MPI_COMM_WORLD, MY_BNDGROUP, RANK_IN_BPGROUP, &STO_WORLD);
         MPI_Comm_dup(bndpar_group.inter_comm, &PARAPW_WORLD);
     }
     else
     {
-        NPROC_IN_STOGROUP = NPROC;
+        NPROC_IN_BNDGROUP = NPROC;
         RANK_IN_BPGROUP = MY_RANK;
-        MY_STOGROUP = 0;
+        MY_BNDGROUP = 0;
         MPI_Comm_dup(MPI_COMM_WORLD, &STO_WORLD);
         MPI_Comm_split(MPI_COMM_WORLD, MY_RANK, 0, &PARAPW_WORLD);
     }
diff --git a/source/module_base/parallel_global.h b/source/module_base/parallel_global.h
@@ -48,9 +48,9 @@ void init_pools(const int& NPROC,
                 const int& MY_RANK,
                 const int& BNDPAR,
                 const int& KPAR,
-                int& NPROC_IN_STOGROUP,
+                int& NPROC_IN_BNDGROUP,
                 int& RANK_IN_BPGROUP,
-                int& MY_STOGROUP,
+                int& MY_BNDGROUP,
                 int& NPROC_IN_POOL,
                 int& RANK_IN_POOL,
                 int& MY_POOL);
@@ -59,9 +59,9 @@ void divide_pools(const int& NPROC,
                   const int& MY_RANK,
                   const int& BNDPAR,
                   const int& KPAR,
-                  int& NPROC_IN_STOGROUP,
+                  int& NPROC_IN_BNDGROUP,
                   int& RANK_IN_BPGROUP,
-                  int& MY_STOGROUP,
+                  int& MY_BNDGROUP,
                   int& NPROC_IN_POOL,
                   int& RANK_IN_POOL,
                   int& MY_POOL);
diff --git a/source/module_cell/cal_atoms_info.h b/source/module_cell/cal_atoms_info.h
@@ -68,6 +68,16 @@ class CalAtomsInfo
             nelec_spin[1] = (para.inp.nelec - para.inp.nupdown ) / 2.0;
         }
         elecstate::cal_nbands(para.inp.nelec, para.sys.nlocal, nelec_spin, para.input.nbands);
+        // calculate the number of nbands_local
+        para.sys.nbands_l = para.inp.nbands;
+        if (inp.ks_solver == "bpcg") // only bpcg support band parallel
+        {
+            para.sys.nbands_l = para.inp.nbands / para.inp.bndpar;
+            if (GlobalV::RANK_IN_BPGROUP < para.inp.nbands % para.inp.bndpar)
+            {
+                para.sys.nbands_l++;
+            }
+        }
         return;
     }
 };
diff --git a/source/module_cell/test/klist_test_para.cpp b/source/module_cell/test/klist_test_para.cpp
@@ -229,7 +229,7 @@ TEST_F(KlistParaTest, Set)
                                 GlobalV::MY_RANK,
                                 PARAM.input.bndpar,
                                 GlobalV::KPAR,
-                                GlobalV::NPROC_IN_STOGROUP,
+                                GlobalV::NPROC_IN_BNDGROUP,
                                 GlobalV::RANK_IN_BPGROUP,
                                 GlobalV::MY_STOGROUP,
                                 GlobalV::NPROC_IN_POOL,
@@ -286,7 +286,7 @@ TEST_F(KlistParaTest, SetAfterVC)
                                 GlobalV::MY_RANK,
                                 PARAM.input.bndpar,
                                 GlobalV::KPAR,
-                                GlobalV::NPROC_IN_STOGROUP,
+                                GlobalV::NPROC_IN_BNDGROUP,
                                 GlobalV::RANK_IN_BPGROUP,
                                 GlobalV::MY_STOGROUP,
                                 GlobalV::NPROC_IN_POOL,
diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp
@@ -205,7 +205,7 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
 #ifdef __MPI
             MPI_Barrier(MPI_COMM_WORLD);
 #endif
-            bool ip_flag = PARAM.inp.out_alllog || (GlobalV::RANK_IN_POOL == 0 && GlobalV::MY_STOGROUP == 0);
+            bool ip_flag = PARAM.inp.out_alllog || (GlobalV::RANK_IN_POOL == 0 && GlobalV::MY_BNDGROUP == 0);
             if (GlobalV::MY_POOL == ip && ip_flag)
             {
                 const int start_ik = nks_np * is;
diff --git a/source/module_elecstate/elecstate_pw_sdft.cpp b/source/module_elecstate/elecstate_pw_sdft.cpp
@@ -19,7 +19,7 @@ void ElecStatePW_SDFT<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
         setmem_var_op()(this->rho[is], 0, this->charge->nrxx);
     }
 
-    if (GlobalV::MY_STOGROUP == 0)
+    if (GlobalV::MY_BNDGROUP == 0 || PARAM.inp.ks_solver == "bpcg")
     {
         for (int ik = 0; ik < psi.get_nk(); ++ik)
         {
diff --git a/source/module_elecstate/test_mpi/charge_mpi_test.cpp b/source/module_elecstate/test_mpi/charge_mpi_test.cpp
@@ -70,7 +70,7 @@ TEST_F(ChargeMpiTest, reduce_diff_pools1)
                                       GlobalV::MY_RANK,
                                       PARAM.input.bndpar,
                                       GlobalV::KPAR,
-                                      GlobalV::NPROC_IN_STOGROUP,
+                                      GlobalV::NPROC_IN_BNDGROUP,
                                       GlobalV::RANK_IN_BPGROUP,
                                       GlobalV::MY_STOGROUP,
                                       GlobalV::NPROC_IN_POOL,
@@ -116,7 +116,7 @@ TEST_F(ChargeMpiTest, reduce_diff_pools2)
                                       GlobalV::MY_RANK,
                                       PARAM.input.bndpar,
                                       GlobalV::KPAR,
-                                      GlobalV::NPROC_IN_STOGROUP,
+                                      GlobalV::NPROC_IN_BNDGROUP,
                                       GlobalV::RANK_IN_BPGROUP,
                                       GlobalV::MY_STOGROUP,
                                       GlobalV::NPROC_IN_POOL,
@@ -171,7 +171,7 @@ TEST_F(ChargeMpiTest, rho_mpi)
                                       GlobalV::MY_RANK,
                                       PARAM.input.bndpar,
                                       GlobalV::KPAR,
-                                      GlobalV::NPROC_IN_STOGROUP,
+                                      GlobalV::NPROC_IN_BNDGROUP,
                                       GlobalV::RANK_IN_BPGROUP,
                                       GlobalV::MY_STOGROUP,
                                       GlobalV::NPROC_IN_POOL,
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -361,7 +361,7 @@ void ESolver_KS<T, Device>::hamilt2density(UnitCell& ucell, const int istep, con
     // Maybe in the future, density and wavefunctions should use different
     // parallel algorithms, in which they do not occupy all processors, for
     // example wavefunctions uses 20 processors while density uses 10.
-    if (GlobalV::MY_STOGROUP == 0)
+    if (GlobalV::MY_BNDGROUP == 0)
     {
         // double drho = this->estate.caldr2();
         // EState should be used after it is constructed.
@@ -550,7 +550,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
                                        this->pelec->charge->rho,
                                        this->pelec->nelec_spin.data());
 
-    if (GlobalV::MY_STOGROUP == 0)
+    if (GlobalV::MY_BNDGROUP == 0)
     {
         // mixing will restart at this->p_chgmix->mixing_restart steps
         if (drho <= PARAM.inp.mixing_restart && PARAM.inp.mixing_restart > 0.0
diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
@@ -198,7 +198,7 @@ void ESolver_SDFT_PW<T, Device>::hamilt2density_single(UnitCell& ucell, int iste
     // set_diagethr need it
     this->esolver_KS_ne = hsolver_pw_sdft_obj.stoiter.KS_ne;
 
-    if (GlobalV::MY_STOGROUP == 0)
+    if (GlobalV::MY_BNDGROUP == 0)
     {
         Symmetry_rho srho;
         for (int is = 0; is < PARAM.inp.nspin; is++)
diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp b/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp
@@ -84,7 +84,7 @@ void Parallel_Grid::init(
 
 	this->nproc_in_pool = new int[GlobalV::KPAR];
 	int nprocgroup;
-	if(PARAM.inp.esolver_type == "sdft") {		nprocgroup = GlobalV::NPROC_IN_STOGROUP;
+	if(PARAM.inp.esolver_type == "sdft") {		nprocgroup = GlobalV::NPROC_IN_BNDGROUP;
 	} else {											nprocgroup = GlobalV::NPROC;
 }
 
diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp
@@ -620,7 +620,7 @@ void Sto_EleCond::sKG(const int& smear_type,
         }
         // Parallel for bands
         int allbands_ks = this->nbands_ks - cutib0;
-        parallel_distribution paraks(allbands_ks, PARAM.inp.bndpar, GlobalV::MY_STOGROUP);
+        parallel_distribution paraks(allbands_ks, PARAM.inp.bndpar, GlobalV::MY_BNDGROUP);
         int perbands_ks = paraks.num_per;
         int ib0_ks = paraks.start;
         ib0_ks += this->nbands_ks - allbands_ks;
@@ -653,7 +653,7 @@ void Sto_EleCond::sKG(const int& smear_type,
         //-----------------------------------------------------------
         //               ks conductivity
         //-----------------------------------------------------------
-        if (GlobalV::MY_STOGROUP == 0 && allbands_ks > 0)
+        if (GlobalV::MY_BNDGROUP == 0 && allbands_ks > 0)
         {
             jjresponse_ks(ik, nt, dt, dEcut, this->p_elec->wg, velop, ct11.data(), ct12.data(), ct22.data());
         }
diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp
@@ -210,7 +210,7 @@ void Sto_Forces<FPTYPE, Device>::cal_sto_force_nl(
     const int* nchip = stowf.nchip;
     const int npwx = wfc_basis->npwk_max;
     int nksbands = psi_in.get_nbands();
-    if (GlobalV::MY_STOGROUP != 0)
+    if (GlobalV::MY_BNDGROUP != 0)
     {
         nksbands = 0;
     }
diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp
@@ -111,7 +111,7 @@ void Sto_Stress_PW<FPTYPE, Device>::sto_stress_kin(ModuleBase::matrix& sigma,
     ModuleBase::timer::tick("Sto_Stress_PW", "stress_kin");
 
     int nksbands = psi.get_nbands();
-    if (GlobalV::MY_STOGROUP != 0)
+    if (GlobalV::MY_BNDGROUP != 0)
     {
         nksbands = 0;
     }
@@ -160,7 +160,7 @@ void Sto_Stress_PW<FPTYPE, Device>::sto_stress_nl(ModuleBase::matrix& sigma,
     int* nchip = stowf.nchip;
     const int npwx = wfc_basis->npwk_max;
     int nksbands = psi_in.get_nbands();
-    if (GlobalV::MY_STOGROUP != 0)
+    if (GlobalV::MY_BNDGROUP != 0 && PARAM.inp.ks_solver != "bpcg")
     {
         nksbands = 0;
     }
diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp
@@ -72,7 +72,7 @@ void Stochastic_WF<T, Device>::init_sto_orbitals(const int seed_in)
     }
     else
     {
-        srand((unsigned)std::abs(seed_in) + (GlobalV::MY_STOGROUP * GlobalV::NPROC_IN_STOGROUP + GlobalV::RANK_IN_BPGROUP) * 10000);
+        srand((unsigned)std::abs(seed_in) + (GlobalV::MY_BNDGROUP * GlobalV::NPROC_IN_BNDGROUP + GlobalV::RANK_IN_BPGROUP) * 10000);
     }
 
     this->allocate_chi0();
@@ -88,12 +88,12 @@ void Stochastic_WF<T, Device>::allocate_chi0()
     // former processor calculate more bands
     if (firstrankmore)
     {
-        igroup = GlobalV::MY_STOGROUP;
+        igroup = GlobalV::MY_BNDGROUP;
     }
     // latter processor calculate more bands
     else
     {
-        igroup = PARAM.inp.bndpar - GlobalV::MY_STOGROUP - 1;
+        igroup = PARAM.inp.bndpar - GlobalV::MY_BNDGROUP - 1;
     }
     const int nchi = PARAM.inp.nbands_sto;
     const int npwx = this->npwx;
@@ -172,12 +172,12 @@ void Stochastic_WF<T, Device>::init_com_orbitals()
     // former processor calculate more bands
     if (firstrankmore)
     {
-        igroup = GlobalV::MY_STOGROUP;
+        igroup = GlobalV::MY_BNDGROUP;
     }
     // latter processor calculate more bands
     else
     {
-        igroup = PARAM.inp.bndpar - GlobalV::MY_STOGROUP - 1;
+        igroup = PARAM.inp.bndpar - GlobalV::MY_BNDGROUP - 1;
     }
     const int ngroup = PARAM.inp.bndpar;
     const int n_in_pool = GlobalV::NPROC_IN_POOL;
@@ -318,7 +318,7 @@ void Stochastic_WF<T, Device>::init_sto_orbitals_Ecut(const int seed_in,
     MPI_Allgather(&nchiper, 1, MPI_INT, nrecv, 1, MPI_INT, PARAPW_WORLD);
 #endif
     int ichi_start = 0;
-    for (int i = 0; i < GlobalV::MY_STOGROUP; ++i)
+    for (int i = 0; i < GlobalV::MY_BNDGROUP; ++i)
     {
         ichi_start += nrecv[i];
     }
diff --git a/source/module_hsolver/hsolver_pw_sdft.cpp b/source/module_hsolver/hsolver_pw_sdft.cpp
@@ -46,7 +46,7 @@ void HSolverPW_SDFT<T, Device>::solve(const UnitCell& ucell,
     {
         ModuleBase::timer::tick("HSolverPW_SDFT", "solve_KS");
         pHamilt->updateHk(ik);
-        if (nbands > 0 && GlobalV::MY_STOGROUP == 0)
+        if (nbands > 0 && GlobalV::MY_BNDGROUP == 0)
         {
             /// update psi pointer for each k point
             psi.fix_k(ik);
@@ -89,7 +89,7 @@ void HSolverPW_SDFT<T, Device>::solve(const UnitCell& ucell,
 
     // calculate eband = \sum_{ik,ib} w(ik)f(ik,ib)e_{ikib}, demet = -TS
     elecstate::ElecStatePW<T, Device>* pes_pw = static_cast<elecstate::ElecStatePW<T, Device>*>(pes);
-    if (GlobalV::MY_STOGROUP == 0)
+    if (GlobalV::MY_BNDGROUP == 0)
     {
         pes_pw->calEBand();
     }
diff --git a/source/module_hsolver/test/diago_lapack_test.cpp b/source/module_hsolver/test/diago_lapack_test.cpp
@@ -1,8 +1,8 @@
 // Author: Zhang Xiaoyang
 // A modified version of diago_lcao_test.cpp
-// #define private public
+#define private public
 #include "module_parameter/parameter.h"
-// #undef private
+#undef private
 // Remove some useless functions and dependencies. Serialized the full code
 // and refactored some function.
 
@@ -187,10 +187,8 @@ class DiagoLapackPrepare
 
     void set_env()
     {
-        // PARAM.sys.nlocal = nlocal;
-        PARAM.set_sys_nlocal(nlocal);
-        // PARAM.input.nbands = nbands;
-        PARAM.set_input_nbands(nbands);
+        PARAM.sys.nlocal = nlocal;
+        PARAM.input.nbands = nbands;
     }
 
     void diago()
diff --git a/source/module_io/read_input.cpp b/source/module_io/read_input.cpp
@@ -129,7 +129,7 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in
 
     // 3. check the number of atom types from STRU file
     // set the global directories
-    this->set_global_dir(param); 
+    this->set_global_dir(param.inp, param.sys); 
     if (this->check_ntype_flag && this->rank == 0)
     {
         check_ntype(param.globalv.global_in_stru, param.input.ntype);
@@ -143,7 +143,7 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in
     }
 
         // 5. set the globalv parameters, some parameters in different processes are different. e.g. rank
-    this->set_globalv(param);
+    this->set_globalv(param.inp, param.sys);
 
     if (this->check_mode)
     {
diff --git a/source/module_io/read_input.h b/source/module_io/read_input.h
diff --git a/source/module_io/read_set_globalv.cpp b/source/module_io/read_set_globalv.cpp
diff --git a/source/module_io/test/read_wfc_to_rho_test.cpp b/source/module_io/test/read_wfc_to_rho_test.cpp
diff --git a/source/module_io/test/write_istate_info_test.cpp b/source/module_io/test/write_istate_info_test.cpp
diff --git a/source/module_io/write_cube.cpp b/source/module_io/write_cube.cpp
diff --git a/source/module_io/write_istate_info.cpp b/source/module_io/write_istate_info.cpp
diff --git a/source/module_parameter/parameter.cpp b/source/module_parameter/parameter.cpp
diff --git a/source/module_parameter/parameter.h b/source/module_parameter/parameter.h
diff --git a/source/module_psi/psi_init.cpp b/source/module_psi/psi_init.cpp

Original file line number	Diff line number	Diff line change
`@@ -205,7 +205,7 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)`
`205`	`205`	`#ifdef __MPI`
`206`	`206`	`MPI_Barrier(MPI_COMM_WORLD);`
`207`	`207`	`#endif`
`208`		`- bool ip_flag = PARAM.inp.out_alllog \|\| (GlobalV::RANK_IN_POOL == 0 && GlobalV::MY_STOGROUP == 0);`
	`208`	`+ bool ip_flag = PARAM.inp.out_alllog \|\| (GlobalV::RANK_IN_POOL == 0 && GlobalV::MY_BNDGROUP == 0);`
`209`	`209`	`if (GlobalV::MY_POOL == ip && ip_flag)`
`210`	`210`	`{`
`211`	`211`	`const int start_ik = nks_np * is;`
Original file line number	Diff line number	Diff line change
`@@ -19,7 +19,7 @@ void ElecStatePW_SDFT<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)`
`19`	`19`	`setmem_var_op()(this->rho[is], 0, this->charge->nrxx);`
`20`	`20`	`}`
`21`	`21`
`22`		`- if (GlobalV::MY_STOGROUP == 0)`
	`22`	`+ if (GlobalV::MY_BNDGROUP == 0 \|\| PARAM.inp.ks_solver == "bpcg")`
`23`	`23`	`{`
`24`	`24`	`for (int ik = 0; ik < psi.get_nk(); ++ik)`
`25`	`25`	`{`