change ucell in module_io/cal_test.cpp

Author: A-006

source/module_esolver/lcao_others.cpp

@@ -48,7 +48,10 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     if (cal_type == "test_memory")
     {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "testing memory");
-        Cal_Test::test_memory(this->pw_rho,
+        Cal_Test::test_memory(ucell.nat,
+                              ucell.ntype,
+                              ucell.GGT,
+                              this->pw_rho,
                               this->pw_wfc,
                               this->p_chgmix->get_mixing_mode(),
                               this->p_chgmix->get_mixing_ndim());

source/module_esolver/pw_others.cpp

@@ -56,7 +56,10 @@ void ESolver_KS_PW<T, Device>::others(UnitCell& ucell, const int istep)
     const std::string cal_type = PARAM.inp.calculation;
 
     if (cal_type == "test_memory") {
-        Cal_Test::test_memory(this->pw_rho,
+        Cal_Test::test_memory(ucell.nat,
+                              ucell.ntype,
+                              ucell.GGT,
+                              this->pw_rho,
                               this->pw_wfc,
                               this->p_chgmix->get_mixing_mode(),
                               this->p_chgmix->get_mixing_ndim());

source/module_io/cal_test.cpp

@@ -48,24 +48,26 @@ 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)
+void Cal_Test::test_memory(const int nat,
+						   const int ntype,
+						   const ModuleBase::Matrix3& GGT,
+						   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 ngmw = Cal_Test::cal_np(GGT,wfcpw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
+	const int ngmc = Cal_Test::cal_np(GGT,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 << " number of atoms = " << 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;
 
@@ -108,8 +110,8 @@ void Cal_Test::test_memory(
 	mig2fftc = ModuleBase::Memory::calculate_mem( ngmc , "int");  
 	mgg = ModuleBase::Memory::calculate_mem( ngmc, "double");
 	mig123 = ModuleBase::Memory::calculate_mem( ngmc*3, "int");
-	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");
+	mstrucFac = ModuleBase::Memory::calculate_mem( ntype*ngmc, "cdouble");
+	meigts123 = ModuleBase::Memory::calculate_mem( nat * (2*rhopw->nx+1+2*rhopw->ny+1+2*rhopw->nz+1), "cdouble");
 
 	//(3) Memory for H,S matrix.
 	std::cout << " NLOCAL = " << PARAM.globalv.nlocal << std::endl;
@@ -130,7 +132,7 @@ void Cal_Test::test_memory(
 //	print_mem(8);
 //	print_mem(16);
 
-//	if(GlobalC::ucell.nat > 200)
+//	if(nat > 200)
 //	{
 //		print_mem(32);
 //		print_mem(64);
@@ -140,7 +142,11 @@ void Cal_Test::test_memory(
 }
 
 //! compute the number of plane waves
-int Cal_Test::cal_np(const double &ggcut, const int &n1, const int &n2, const int &n3)
+int Cal_Test::cal_np(const ModuleBase::Matrix3& GGT,
+				     const double &ggcut, 
+					 const int &n1, 
+					 const int &n2, 
+					 const int &n3)
 {
 
 /*
@@ -170,7 +176,7 @@ int Cal_Test::cal_np(const double &ggcut, const int &n1, const int &n2, const in
 			{
 				ModuleBase::Vector3<double> f(i,j,k);
 				// g2= |f|^2 in the unit of (2Pi/lat0)^2
-				double g2 = f * (GlobalC::ucell.GGT * f);
+				double g2 = f * (GGT * f);
 
 				// gcut is from input.
 				if (g2 <= ggcut)

source/module_io/cal_test.h

@@ -5,12 +5,19 @@
 
 namespace Cal_Test
 {
-	void test_memory(const ModulePW::PW_Basis* rhopw,
-		const ModulePW::PW_Basis_K* wfcpw,
-		const std::string chr_mixing_mode,
-		const int chr_mixing_ndim);
+	void test_memory(const int nat,
+					const int ntype,
+					const ModuleBase::Matrix3& GGT,
+					const ModulePW::PW_Basis* rhopw,
+		            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);
+	int cal_np(const ModuleBase::Matrix3& GGT,
+			   const double &ggcut, 
+			   const int &n1, 
+			   const int &n2, 
+			   const int &n3);
 
 	void print_mem(const int &nproc);