fix bugs

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -22,6 +22,7 @@
 #include "source_io/ctrl_scf_lcao.h" // use ctrl_scf_lcao()
 #include "source_psi/setup_psi.h" // mohan add 20251019
 #include "source_io/read_wfc_nao.h" 
+#include "source_io/print_info.h"
 
 namespace ModuleESolver
 {
@@ -130,25 +131,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     }
 
     // 15) if kpar is not divisible by nks, print a warning
-    if (PARAM.globalv.kpar_lcao > 1)
-    {
-        if (this->kv.get_nks() % PARAM.globalv.kpar_lcao != 0)
-        {
-            ModuleBase::WARNING("ESolver_KS_LCAO::before_all_runners", "nks is not divisible by kpar.");
-            std::cout << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                         "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                         "%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                      << std::endl;
-            std::cout << " Warning: nks (" << this->kv.get_nks() << ") is not divisible by kpar ("
-                      << PARAM.globalv.kpar_lcao << ")." << std::endl;
-            std::cout << " This may lead to poor load balance. It is strongly suggested to" << std::endl;
-            std::cout << " set nks to be divisible by kpar, but if this is really what" << std::endl;
-            std::cout << " you want, please ignore this warning." << std::endl;
-            std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                         "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
-                         "%%%%%%%%%%%%\n";
-        }
-    }
+    ModuleIO::print_kpar(this->kv.get_nks(), PARAM.globalv.kpar_lcao);
 
     // 16) init rdmft, added by jghan
     if (inp.rdmft == true)
@@ -667,7 +650,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
     //! 3) Clean up RA, which is used to serach for adjacent atoms
     if (!PARAM.inp.cal_force && !PARAM.inp.cal_stress)
     {
-        RA.delete_grid();
+        this->RA.delete_grid();
     }
 
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");

source/source_io/print_info.cpp

@@ -387,4 +387,32 @@ void print_screen(const int& stress_step, const int& force_step, const int& iste
     GlobalV::ofs_running << " ================================================================" << std::endl;
 }
 
+
+void print_kpar(const int &nks, const int &kpar_lcao)
+{
+    assert(nks>0);
+    assert(kpar_lcao>0);
+
+    // 15) if kpar is not divisible by nks, print a warning
+    if (kpar_lcao > 1)
+    {
+        if (nks % kpar_lcao != 0)
+        {
+            ModuleBase::WARNING("ModuleIO::print_kpar", "nks is not divisible by kpar.");
+            std::cout << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                         "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                         "%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                      << std::endl;
+            std::cout << " Warning: nks (" << nks << ") is not divisible by kpar ("
+                      << kpar_lcao << ")." << std::endl;
+            std::cout << " This may lead to poor load balance. It is strongly suggested to" << std::endl;
+            std::cout << " set nks to be divisible by kpar, but if this is really what" << std::endl;
+            std::cout << " you want, please ignore this warning." << std::endl;
+            std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                         "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
+                         "%%%%%%%%%%%%\n";
+        }
+    }
+}
+
 } // namespace ModuleIO

source/source_io/print_info.h

@@ -1,9 +1,5 @@
-//==========================================================
-// AUTHOR : mohan
-// DATE : 2021-01-30
-//==========================================================
-#ifndef PRINT_INFO
-#define PRINT_INFO
+#ifndef PRINT_INFO_H
+#define PRINT_INFO_H
 
 #include "source_base/timer.h"
 #include "source_basis/module_pw/pw_basis_k.h"
@@ -13,22 +9,26 @@
 
 namespace ModuleIO
 {
-
 // print out to screen about the readin parameters
 void print_parameters(
 	const UnitCell& ucell, 
 	K_Vectors& kv,
     const Input_para& inp);
 
 void print_time(time_t& time_start, time_t& time_finish);
+
 void print_screen(const int& stress_step, const int& force_step, const int& istep);
+
 //! Print charge density using FFT
 void print_rhofft(ModulePW::PW_Basis* pw_rhod,
                   ModulePW::PW_Basis* pw_rho,
                   ModulePW::PW_Basis_Big* pw_big,
                   std::ofstream& ofs);
+
 void print_wfcfft(const Input_para& inp, ModulePW::PW_Basis_K& pw_wfc, std::ofstream& ofs);
 
+void print_kpar(const int &nks, const int &kpar_lcao);
+
 } // namespace ModuleIO
 
 #endif