diff --git a/source/driver_run.cpp b/source/driver_run.cpp
index de6cb18193d..434223166b6 100644
--- a/source/driver_run.cpp
+++ b/source/driver_run.cpp
@@ -37,16 +37,7 @@ void Driver::driver_run(void)
 #endif
     GlobalC::ucell.setup_cell(GlobalV::stru_file, GlobalV::ofs_running);
 
-    //! 3: for these two types of calculations
-    // nothing else need to be initialized
-    if(GlobalV::CALCULATION == "test_neighbour" 
-    || GlobalV::CALCULATION == "test_memory")
-    {
-        p_esolver->run(0, GlobalC::ucell);
-        ModuleBase::QUIT();
-    }
-
-    //! 4: initialize Esolver and fill json-structure 
+    //! 3: initialize Esolver and fill json-structure 
     p_esolver->init(INPUT, GlobalC::ucell);
 
 
@@ -54,7 +45,7 @@ void Driver::driver_run(void)
     Json::gen_stru_wrapper(&GlobalC::ucell);
 #endif
 
-    //! 5: md or relax calculations 
+    //! 4: md or relax calculations 
     if(GlobalV::CALCULATION == "md")
     {
         Run_MD::md_line(GlobalC::ucell, p_esolver, INPUT.mdp);
@@ -73,7 +64,7 @@ void Driver::driver_run(void)
         }
     }
 
-    //! 6: clean up esolver
+    //! 5: clean up esolver
     p_esolver->post_process();
     ModuleESolver::clean_esolver(p_esolver);
 
diff --git a/source/module_base/math_chebyshev_def.h b/source/module_base/math_chebyshev_def.h
old mode 100755
new mode 100644
diff --git a/source/module_base/memory.cpp b/source/module_base/memory.cpp
index aec79dd8802..931d17f3600 100644
--- a/source/module_base/memory.cpp
+++ b/source/module_base/memory.cpp
@@ -2,6 +2,7 @@
 // AUTHOR : mohan
 // DATE : 2008-11-18
 //==========================================================
+#include <cassert>
 #include "memory.h"
 #include "global_variable.h"
 #include "module_base/parallel_reduce.h"
@@ -230,20 +231,26 @@ void Memory::finish(std::ofstream &ofs)
 
 void Memory::print_all(std::ofstream &ofs)
 {
-//	std::cout<<"\n init_flag="<<init_flag;
-	if(!init_flag) return;
+	if(!init_flag) 
+	{
+		return;
+	}
 
-	const double small = 1.0; 
+	const double small = 1.0; // unit is MB 
 #ifdef __MPI
-		Parallel_Reduce::reduce_all(Memory::total);
+	Parallel_Reduce::reduce_all(Memory::total);
 #endif
-    ofs <<"\n NAME---------------|MEMORY(MB)--------" << std::endl;
-//	std::cout<<"\n"<<std::setw(41)<< " " <<std::setprecision(4)<<total;
-	ofs <<std::setw(20)<< "total" << std::setw(15) <<std::setprecision(4)<< Memory::total << std::endl;
+	ofs <<"\n NAME-------------------------|MEMORY(MB)--------" << std::endl;
+	ofs <<std::setw(30)<< "total" << std::setw(15) <<std::setprecision(4)<< Memory::total << std::endl;
     
+    assert(n_memory>0);
+
 	bool *print_flag = new bool[n_memory];
-	for(int i=0; i<n_memory; i++) print_flag[i] = false;
-	
+
+	for(int i=0; i<n_memory; i++) 
+	{
+		print_flag[i] = false;
+	}	
 
 	for (int i=0; i<n_memory; i++)
     {
@@ -285,32 +292,21 @@ void Memory::print_all(std::ofstream &ofs)
 			}
 		}
 		print_flag[k] = true;
-		if ( consume[k] < small ){
+		if ( consume[k] < small )
+        {
 			continue;
 		}
 		else
 		{
-			ofs << std::setw(20) << name[k]
+			ofs << std::setw(30) << name[k]
             << std::setw(15) << consume[k] << std::endl;
 		}
 
 	}
-//	    if ( consume[k] < small ) 
-//      {
-//            continue;
-//      }
-//  	else
-//  	{
-//        	ofs << std::setw(20) << name[k]
-//          << std::setw(15) << consume[k] << std::endl;
 
-//        	std::cout  << "\n "
-//             << std::setw(20) << class_name[k]
-//             << std::setw(20) << name[k]
-//             << std::setw(15) << consume[k];
-    //std::cout<<"\n ----------------------------------------------------------"<<std::endl;
 	ofs<<" -------------   < 1.0 MB has been ignored ----------------"<<std::endl;
     ofs<<" ----------------------------------------------------------"<<std::endl;
+
 	delete[] print_flag; //mohan fix by valgrind at 2012-04-02
 	return;
 }
diff --git a/source/module_base/module_mixing/broyden_mixing.h b/source/module_base/module_mixing/broyden_mixing.h
old mode 100755
new mode 100644
diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp
index 076196941eb..22f6f32bedd 100644
--- a/source/module_esolver/esolver_fp.cpp
+++ b/source/module_esolver/esolver_fp.cpp
@@ -42,6 +42,8 @@ ESolver_FP::~ESolver_FP()
 
 void ESolver_FP::init(Input& inp, UnitCell& cell)
 {
+	ModuleBase::TITLE("ESolver_FP", "init");
+
 	if(!GlobalV::use_paw)
 	{
 		cell.read_pseudo(GlobalV::ofs_running);
@@ -96,6 +98,8 @@ void ESolver_FP::init(Input& inp, UnitCell& cell)
 	}
 
 	this->print_rhofft(inp, GlobalV::ofs_running);
+
+    return;
 }
 
 
@@ -164,6 +168,8 @@ void ESolver_FP::init_after_vc(Input& inp, UnitCell& cell)
 
 	kv.set_after_vc(cell.symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, cell.G, cell.latvec);
 	ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
+
+    return;
 }
 
 
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
index de479128f3a..02b21e71e18 100644
--- a/source/module_esolver/esolver_ks.cpp
+++ b/source/module_esolver/esolver_ks.cpp
@@ -1,30 +1,23 @@
 #include "esolver_ks.h"
-
 #include <time.h>
 #ifdef __MPI
 #include <mpi.h>
 #else
 #include <chrono>
 #endif
-
 #include <iostream>
-
 #include "module_io/print_info.h"
 #include "module_base/timer.h"
 #include "module_io/input.h"
 #include "module_io/json_output/init_info.h"
-
-
 //--------------Temporary----------------
 #include "module_base/global_variable.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 //---------------------------------------
-
 #ifdef USE_PAW
 #include "module_cell/module_paw/paw_cell.h"
 #include "module_base/parallel_common.h"
 #endif
-
 #include "module_io/json_output/output_info.h"
 
 namespace ModuleESolver
@@ -75,6 +68,8 @@ ESolver_KS<T, Device>::~ESolver_KS()
 template<typename T, typename Device>
 void ESolver_KS<T, Device>::init(Input& inp, UnitCell& ucell)
 {
+	ModuleBase::TITLE("ESolver_KS", "init");
+
 	ESolver_FP::init(inp,ucell);
 
 	//------------------Charge Mixing------------------
@@ -380,6 +375,8 @@ void ESolver_KS<T, Device>::print_wfcfft(Input& inp, std::ofstream &ofs)
 template<typename T, typename Device>
 void ESolver_KS<T, Device>::run(const int istep, UnitCell& ucell)
 {
+	ModuleBase::TITLE("ESolver_KS", "run");
+    
 	if (!(GlobalV::CALCULATION == "scf" 
        || GlobalV::CALCULATION == "md"
        || GlobalV::CALCULATION == "relax" 
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
index b01522210ee..e33f8170738 100644
--- a/source/module_esolver/esolver_ks_lcao_elec.cpp
+++ b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -312,10 +312,14 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(int istep)
     this->beforesolver(istep);
     // Peize Lin add 2016-12-03
 #ifdef __EXX    // set xc type before the first cal of xc in pelec->init_scf
-    if (GlobalC::exx_info.info_ri.real_number)
-        this->exd->exx_beforescf(this->kv, *this->p_chgmix);
-    else
-        this->exc->exx_beforescf(this->kv, *this->p_chgmix);
+	if (GlobalC::exx_info.info_ri.real_number)
+	{
+		this->exd->exx_beforescf(this->kv, *this->p_chgmix);
+	}
+	else
+	{
+		this->exc->exx_beforescf(this->kv, *this->p_chgmix);
+	}
 #endif // __EXX
 
     this->pelec->init_scf(istep, this->sf.strucFac);
@@ -331,9 +335,10 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(int istep)
     for (int is = 0; is < GlobalV::NSPIN; is++)
     {
         srho.begin(is, *(this->pelec->charge), this->pw_rho, GlobalC::Pgrid, GlobalC::ucell.symm);
-    }
-       // 1. calculate ewald energy.
-       // mohan update 2021-02-25
+    } 
+
+    // 1. calculate ewald energy.
+    // mohan update 2021-02-25
     if (!GlobalV::test_skip_ewald)
     {
         this->pelec->f_en.ewald_energy = H_Ewald_pw::compute_ewald(GlobalC::ucell, this->pw_rho, this->sf.strucFac);
@@ -350,13 +355,13 @@ void ESolver_KS_LCAO<TK, TR>::others(const int istep)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "others");
     ModuleBase::timer::tick("ESolver_KS_LCAO", "others");
+
     if (GlobalV::CALCULATION == "get_S")
     {
         this->get_S();
         ModuleBase::QUIT();
     }
-
-    if (GlobalV::CALCULATION == "test_memory")
+    else if (GlobalV::CALCULATION == "test_memory")
     {
         Cal_Test::test_memory(this->pw_rho,
                               this->pw_wfc,
@@ -364,8 +369,7 @@ void ESolver_KS_LCAO<TK, TR>::others(const int istep)
                               this->p_chgmix->get_mixing_ndim());
         return;
     }
-
-    if (GlobalV::CALCULATION == "test_neighbour")
+    else if (GlobalV::CALCULATION == "test_neighbour")
     {
         // test_search_neighbor();
         if (GlobalV::SEARCH_RADIUS < 0)
@@ -452,14 +456,18 @@ void ESolver_KS_LCAO<TK, TR>::others(const int istep)
     ModuleBase::timer::tick("ESolver_KS_LCAO", "others");
     return;
 }
+
+
 template <>
-void ESolver_KS_LCAO<double, double>::get_S()
+void ESolver_KS_LCAO<double, double>::get_S(void)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "get_S");
-    ModuleBase::WARNING_QUIT("ESolver_KS_LCAO<TK, TR>::get_S", "not implemented for");
+    ModuleBase::WARNING_QUIT("ESolver_KS_LCAO<double,double>::get_S", "not implemented for");
 }
+
+
 template <>
-void ESolver_KS_LCAO<std::complex<double>, double>::get_S()
+void ESolver_KS_LCAO<std::complex<double>, double>::get_S(void)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "get_S");
     // (1) Find adjacent atoms for each atom.
@@ -477,17 +485,21 @@ void ESolver_KS_LCAO<std::complex<double>, double>::get_S()
                          GlobalV::test_atom_input);
 
     this->RA.for_2d(this->orb_con.ParaV, GlobalV::GAMMA_ONLY_LOCAL);
+
     this->LM.ParaV = &this->orb_con.ParaV;
+
     if (this->p_hamilt == nullptr)
     {
         this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->LM, this->kv);
         dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR();
     }
+
     ModuleIO::output_S_R(this->uhm, this->p_hamilt, "SR.csr");
 }
 
+
 template <>
-void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S()
+void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S(void)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "get_S");
     // (1) Find adjacent atoms for each atom.
@@ -516,8 +528,9 @@ void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S()
     ModuleIO::output_S_R(this->uhm, this->p_hamilt, "SR.csr");
 }
 
+
 template <typename TK, typename TR>
-void ESolver_KS_LCAO<TK, TR>::nscf()
+void ESolver_KS_LCAO<TK, TR>::nscf(void)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "nscf");
 
@@ -533,9 +546,13 @@ void ESolver_KS_LCAO<TK, TR>::nscf()
         // GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]);
         const std::string file_name_exx = GlobalV::global_out_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
         if (GlobalC::exx_info.info_ri.real_number)
+        {
             this->exd->read_Hexxs_csr(file_name_exx, GlobalC::ucell);
+        }
         else
+        {
             this->exc->read_Hexxs_csr(file_name_exx, GlobalC::ucell);
+        }
 
         hamilt::HamiltLCAO<TK, TR>* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
         auto exx = new hamilt::OperatorEXX<hamilt::OperatorLCAO<TK, TR>>(&this->LM,
@@ -625,7 +642,14 @@ void ESolver_KS_LCAO<TK, TR>::nscf()
                 INPUT.wannier_spin
             );
 
-            myWannier.calculate(this->pelec->ekb, this->pw_wfc, this->pw_big, this->sf, this->kv, this->psi, this->LOWF.ParaV);
+            myWannier.calculate(
+              this->pelec->ekb, 
+              this->pw_wfc, 
+              this->pw_big, 
+              this->sf, 
+              this->kv, 
+              this->psi, 
+              this->LOWF.ParaV);
         }
         else if (INPUT.wannier_method == 2)
         {
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp
index 0df16fe3644..9ba4ffbed98 100644
--- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp
+++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_gen_fixedH.cpp
@@ -58,6 +58,7 @@ void LCAO_gen_fixedH::calculate_S_no(double* SlocR)
 void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri, const UnitCell &ucell, double* HSloc, bool cal_syns, double dmax)
 {
     ModuleBase::TITLE("LCAO_gen_fixedH","build_ST_new");
+    ModuleBase::timer::tick("LCAO_gen_fixedH","build_ST_new");
 
 	int total_nnr = 0;
 	const Parallel_Orbitals* pv = this->LM->ParaV;
@@ -236,18 +237,38 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri, con
                                 int M1 = (m1 % 2 == 0) ? -m1/2 : (m1+1)/2;
                                 int M2 = (m2 % 2 == 0) ? -m2/2 : (m2+1)/2;
                                 switch (dtype)
-                                {
-                                case 'S':
-                                    GlobalC::UOT.two_center_bundle->overlap_orb->calculate(T1, L1, N1, M1,
-                                            T2, L2, N2, M2, dtau * ucell.lat0, nullptr, olm);
-                                    break;
-                                case 'T':
-                                    GlobalC::UOT.two_center_bundle->kinetic_orb->calculate(T1, L1, N1, M1,
-                                            T2, L2, N2, M2, dtau * ucell.lat0, nullptr, olm);
-                                    break;
-                                default:  // not supposed to happen
-			                        ModuleBase::WARNING_QUIT("LCAO_gen_fixedH::build_ST_new","dtype must be S or T");
-                                }
+								{
+									case 'S':
+										GlobalC::UOT.two_center_bundle->overlap_orb->calculate(
+												T1, 
+												L1, 
+												N1, 
+												M1,
+												T2, 
+												L2, 
+												N2, 
+												M2, 
+												dtau * ucell.lat0, 
+												nullptr, 
+												olm);
+										break;
+									case 'T':
+										GlobalC::UOT.two_center_bundle->kinetic_orb->calculate(
+												T1, 
+												L1, 
+												N1, 
+												M1,
+												T2, 
+												L2, 
+												N2, 
+												M2, 
+												dtau * ucell.lat0, 
+												nullptr, 
+												olm);
+										break;
+									default:  // not supposed to happen
+										ModuleBase::WARNING_QUIT("LCAO_gen_fixedH::build_ST_new","dtype must be S or T");
+								}
 #else
 								GlobalC::UOT.snap_psipsi( GlobalC::ORB, olm, 1, dtype, 
 									tau1, T1, L1, m1, N1,
@@ -363,6 +384,7 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri, con
 		}
 	}
 
+    ModuleBase::timer::tick("LCAO_gen_fixedH","build_ST_new");
     return;
 }
 
@@ -535,7 +557,8 @@ void LCAO_gen_fixedH::build_Nonlocal_mu_new(double* NLloc, const bool &calc_deri
 	ModuleBase::Vector3<double> dtau1, dtau2, tau0;
 	double distance = 0.0;
 	double rcut = 0.0;
-	double rcut1, rcut2;
+	double rcut1 = 0.0;
+    double rcut2 = 0.0;
 		
 	//	Record_adj RA;
 	//	RA.for_2d();
@@ -624,7 +647,10 @@ void LCAO_gen_fixedH::build_Nonlocal_mu_new(double* NLloc, const bool &calc_deri
 						const int iat = GlobalC::ucell.itia2iat(T0,I0);
 
 						// mohan add 2010-12-19
-						if( GlobalC::ucell.infoNL.nproj[T0] == 0) continue;
+						if( GlobalC::ucell.infoNL.nproj[T0] == 0) 
+						{
+							continue;
+						}
 
 						//const int I0 = GlobalC::GridD.getNatom(ad0);
 						//const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0);
diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp
index ca672bcfbb9..4c179aabf8b 100644
--- a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp
+++ b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp
@@ -46,7 +46,10 @@ void Gint_k::destroy_pvpR(void)
         return;
     }
     
-    for(int is =0;is<GlobalV::NSPIN;is++) delete[] pvpR_reduced[is];
+	for(int is =0;is<GlobalV::NSPIN;is++) 
+	{
+		delete[] pvpR_reduced[is];
+	}
     delete[] pvpR_reduced;
 
     this->pvpR_alloc_flag = false;
@@ -194,8 +197,6 @@ void Gint_k::folding_vl_k(const int &ik,
                                     for(int iw2 = 0; iw2<atom2->nw; ++iw2)
                                     {
                                         vij[iw2_lo[iw2]] += vijR[iw2] * phase; 
-                                        //if(((start1+iw == 238 ) && ( start2+iw2 == 1089 )))
-                                        //    GlobalV::ofs_running<<__FILE__<<__LINE__<<" "<<iat<<" "<<iat2<<" "<<ixxx<<" "<<start1+iw<<" "<<start2+iw2<<" "<<vijR[iw2]<<" "<<iw2_lo[iw2]<<" "<<vij[iw2_lo[iw2]]<<std::endl;
                                     }
                                     ixxx += atom2->nw;
                                 }
@@ -699,4 +700,4 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>> *hR)
     
     ModuleBase::timer::tick("Gint_k","transfer_pvpR");
     return;
-}
\ No newline at end of file
+}
diff --git a/source/module_io/cal_test.cpp b/source/module_io/cal_test.cpp
index 3bccc866d14..9575b991f5d 100644
--- a/source/module_io/cal_test.cpp
+++ b/source/module_io/cal_test.cpp
@@ -4,54 +4,64 @@
 #include "module_base/memory.h"
 #include "cal_test.h"
 
-double Cal_Test::mporter;
+double Cal_Test::mporter=0.0;
 
 // about charge density
-double Cal_Test::mrho;
-double Cal_Test::mrho_save;
-double Cal_Test::mrho_core;
+double Cal_Test::mrho=0.0;
+double Cal_Test::mrho_save=0.0;
+double Cal_Test::mrho_core=0.0;
 
 // about pulay mixing.
-double Cal_Test::mRrho;
-double Cal_Test::mdRrho;
-double Cal_Test::mdrho;
-double Cal_Test::mrho_save2;
+double Cal_Test::mRrho=0.0;
+double Cal_Test::mdRrho=0.0;
+double Cal_Test::mdrho=0.0;
+double Cal_Test::mrho_save2=0.0;
 
 // about potential on FFT grid.
-double Cal_Test::mvltot;
-double Cal_Test::mvr;
-double Cal_Test::mvrs;
-double Cal_Test::mvrs1;
-double Cal_Test::mvnew;
+double Cal_Test::mvltot=0.0;
+double Cal_Test::mvr=0.0;
+double Cal_Test::mvrs=0.0;
+double Cal_Test::mvrs1=0.0;
+double Cal_Test::mvnew=0.0;
 
 // about charge in g space.
-double Cal_Test::mrhog;
-double Cal_Test::mrhog_save;
-double Cal_Test::mrhog_core;
+double Cal_Test::mrhog=0.0;
+double Cal_Test::mrhog_save=0.0;
+double Cal_Test::mrhog_core=0.0;
 
 // others
-double Cal_Test::mhs;
-double Cal_Test::mwf;
-double Cal_Test::mnonzero;
-double Cal_Test::mspar_hsrho;
+double Cal_Test::mhs=0.0;
+double Cal_Test::mwf=0.0;
+double Cal_Test::mnonzero=0.0;
+double Cal_Test::mspar_hsrho=0.0;
 // plane waves
-double Cal_Test::mgvec;
-double Cal_Test::mig2fftw;
-double Cal_Test::mig2fftc;
-double Cal_Test::mgg;
-double Cal_Test::mig123;
-double Cal_Test::mstrucFac;
-double Cal_Test::meigts123;
-
-double Cal_Test::mtot;
-
-void Cal_Test::test_memory(const ModulePW::PW_Basis* rhopw, const ModulePW::PW_Basis_K* wfcpw, const std::string chr_mixing_mode, const int chr_mixing_ndim)
+double Cal_Test::mgvec=0.0;
+double Cal_Test::mig2fftw=0.0;
+double Cal_Test::mig2fftc=0.0;
+double Cal_Test::mgg=0.0;
+double Cal_Test::mig123=0.0;
+double Cal_Test::mstrucFac=0.0;
+double Cal_Test::meigts123=0.0;
+
+double Cal_Test::mtot=0.0;
+
+void Cal_Test::test_memory(
+		const ModulePW::PW_Basis* rhopw, 
+		const ModulePW::PW_Basis_K* wfcpw, 
+		const std::string chr_mixing_mode, 
+		const int chr_mixing_ndim)
 {
 	ModuleBase::TITLE("Cal_Test","test_memory");
 
 	const int ngmw = Cal_Test::cal_np(wfcpw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
 	const int ngmc = Cal_Test::cal_np(rhopw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
 
+//  const int ecut_wfc = INPUT.ecutwfc;
+//  const int ecut_chg = INPUT.ecutrho;
+
+//	const int ngmw = Cal_Test::cal_np(ecut_wfc, rhopw->nx, rhopw->ny, rhopw->nz);
+//	const int ngmc = Cal_Test::cal_np(ecut_chg, rhopw->nx, rhopw->ny, rhopw->nz);
+
 	std::cout << " number of atoms = " << GlobalC::ucell.nat << std::endl;
 	std::cout << " plane wave number for wave functions = " << ngmw << std::endl;
 	std::cout << " plane wave number for chage density  = " << ngmc << std::endl;
@@ -90,7 +100,6 @@ void Cal_Test::test_memory(const ModulePW::PW_Basis* rhopw, const ModulePW::PW_B
 // mohan comment out 2021-02-11
 //	mspar_hsrho = Memory::calculate_mem( Hnnz*3, "double");
 	
-
 	mgvec = ModuleBase::Memory::calculate_mem( ngmc * 3 * 2, "double" );
 	mig2fftw = ModuleBase::Memory::calculate_mem( ngmw , "int");  
 	mig2fftc = ModuleBase::Memory::calculate_mem( ngmc , "int");  
@@ -99,40 +108,51 @@ void Cal_Test::test_memory(const ModulePW::PW_Basis* rhopw, const ModulePW::PW_B
 	mstrucFac = ModuleBase::Memory::calculate_mem( GlobalC::ucell.ntype*ngmc, "cdouble");
 	meigts123 = ModuleBase::Memory::calculate_mem( GlobalC::ucell.nat * (2*rhopw->nx+1+2*rhopw->ny+1+2*rhopw->nz+1), "cdouble");
 
-//	std::cout << " Memory for "
-
-
 	//(3) Memory for H,S matrix.
 	std::cout << " NLOCAL = " << GlobalV::NLOCAL << std::endl;
-	std::cout << " NBANdS = " << GlobalV::NBANDS << std::endl;
+	std::cout << " NBANDS = " << GlobalV::NBANDS << std::endl;
 
-//	std::cout << " Memory for H,S matrix ( " 
-//		<< GlobalV::NLOCAL << ", "
-//		<< GlobalV::NLOCAL << ") = "
-//		<< mhs << " MB" << std::endl;
+	std::cout << " Memory for H,S matrix ( " 
+		<< GlobalV::NLOCAL << ", "
+		<< GlobalV::NLOCAL << ") = "
+		<< mhs << " MB" << std::endl;
 	
 	//(4) Memory for wave functions.
-//	std::cout << " Memory for wave functions ( " 
-//		<< GlobalV::NLOCAL << ", "
-//		<< GlobalV::NBANDS << ") = "
-//		<< mwf << " MB" << std::endl;
+	std::cout << " Memory for wave functions ( " 
+		<< GlobalV::NLOCAL << ", "
+		<< GlobalV::NBANDS << ") = "
+		<< mwf << " MB" << std::endl;
 
 	print_mem(1);
-	print_mem(8);
-	print_mem(16);
+//	print_mem(8);
+//	print_mem(16);
 
-	if(GlobalC::ucell.nat > 200)
-	{
-		print_mem(32);
-		print_mem(64);
-	}
+//	if(GlobalC::ucell.nat > 200)
+//	{
+//		print_mem(32);
+//		print_mem(64);
+//	}
 
 	return;
 }
 
+//! compute the number of plane waves
 int Cal_Test::cal_np(const double &ggcut, const int &n1, const int &n2, const int &n3)
 {
-	int ibox[3];
+
+/*
+    std::cout << "ggcut=" << ggcut << std::endl;
+    std::cout << "n1=" << n1 << std::endl;
+    std::cout << "n2=" << n2 << std::endl;
+    std::cout << "n3=" << n3 << std::endl;
+*/
+
+    assert(n1>=0);
+    assert(n2>=0);
+    assert(n3>=0);
+
+	int ibox[3]={0};
+
 	// set the center at origin point.
 	ibox[0] = int(n1 / 2.0) + 1;
 	ibox[1] = int(n2 / 2.0) + 1;
@@ -202,5 +222,7 @@ void Cal_Test::print_mem(const int &nproc)
 	std::cout << " MEMORY FOR eigts1,2,3   : " << std::setw(15) << meigts123/nproc << " MB" << std::endl;
 	std::cout << " TOTAL MEMORY            : " << std::setw(15) << mtot/nproc << " MB" << std::endl;
 	
-	std::cout << " MEMORY FOR nonzero      : " << std::setw(15) << (double)GlobalV::NLOCAL*(GlobalV::NLOCAL+1)/1028/1028/2.0/nproc << " MB" << std::endl; //mohan for tmp 
+	std::cout << " MEMORY FOR nonzero      : " << std::setw(15) 
+     << (double)GlobalV::NLOCAL*(GlobalV::NLOCAL+1)/1028/1028/2.0/nproc 
+     << " MB" << std::endl; 
 }
diff --git a/source/module_io/cal_test.h b/source/module_io/cal_test.h
index 636fd786d98..be272e914b2 100644
--- a/source/module_io/cal_test.h
+++ b/source/module_io/cal_test.h
@@ -9,7 +9,9 @@ namespace Cal_Test
 		const ModulePW::PW_Basis_K* wfcpw,
 		const std::string chr_mixing_mode,
 		const int chr_mixing_ndim);
+
 	int cal_np(const double &ggcut, const int &n1, const int &n2, const int &n3);
+
 	void print_mem(const int &nproc);
 
 	extern double mporter;