Merge branch 'develop' of github.com:deepmodeling/abacus-develop into HSolver

Author: dyzheng

.github/workflows/cuda.yml

@@ -42,14 +42,20 @@ jobs:
         run: |
           nvidia-smi
           cmake -B build -DUSE_CUSOLVER_LCAO=ON
-          cmake --build build -j4
+          cmake --build build -j4 
           cmake --install build
+          cmake -B build -DBUILD_TESTING=ON
+          cmake --build build -j4 --target hsolver_diago
       - name: Test
         run: |
           export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/local/cuda/lib64
           cd tests/integrate
           echo "ks_solver cusolver" >> ./270_NO_MD_2O/INPUT
           ./Autotest.sh -r 270_NO_MD_2O
+          cd ../../source/src_pdiag/test/
+          cp ../../../build/source/src_pdiag/test/hsolver_diago .
+          ./hsolver_diago
+          bash diago_parallel_test.sh
 
   stop-runner:
     name: Stop self-hosted EC2 runner

examples/performance/run.sh

@@ -37,8 +37,8 @@ check_out() {
         cal=$(grep "$key" $outfile | awk '{printf "%.'$ca'f\n",$2}')
         ref=$(grep "$key" result.ref | awk '{printf "%.'$ca'f\n",$2}')
         deviation=$(awk 'BEGIN {x='$ref';y='$cal';if (x<y) {a=y-x} else {a=x-y};printf "%.'$ca'f\n",a}')
-        deviation1=$(awk 'BEGIN{print '$deviation'*(10**'$ca')}')
-
+        deviation1=$(awk 'BEGIN{print '$deviation'*(10^'$ca')}')
+        
         if [ $key == "totaltimeref" ]; then
             break
         fi

source/driver.cpp

@@ -93,7 +93,7 @@ void Driver::atomic_world(void)
 	// lcao: linear combination of atomic orbitals
 	//--------------------------------------------------
 	string use_ensol;
-	ModuleESolver::ESolver *p_esolver;
+	ModuleESolver::ESolver *p_esolver = nullptr;
 	if(GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw")
 	{
 		if(GlobalV::CALCULATION.substr(0,3) == "sto")	use_ensol = "sdft_pw";

source/module_esolver/esolver.cpp

@@ -45,10 +45,7 @@ namespace ModuleESolver
 
     void clean_esolver(ESolver*& pesolver)
     {
-        if (pesolver != NULL)
-        {
-            delete pesolver;
-        }
+        delete pesolver;
     }
 
 }

source/module_esolver/esolver_fp.cpp

@@ -14,7 +14,7 @@ namespace ModuleESolver
     }
     ESolver_FP::~ESolver_FP()
     {
-        if(pw_rho!=NULL)    delete pw_rho;
+        delete pw_rho;
     }
     void ESolver_FP::Init(Input& inp, UnitCell_pseudo& cell)
     {

source/module_esolver/esolver_ks.cpp

@@ -36,6 +36,14 @@ namespace ModuleESolver
         tmp->setbxyz(INPUT.bx,INPUT.by,INPUT.bz);
     }
 
+    ESolver_KS::~ESolver_KS()
+    {
+        delete this->pw_wfc;
+        delete this->pelec;
+        delete this->phami;
+        delete this->phsol;
+    }
+
     void ESolver_KS::Init(Input& inp, UnitCell_pseudo& ucell)
     {
         ESolver_FP::Init(inp,ucell);

source/module_esolver/esolver_ks.h

@@ -16,6 +16,7 @@ namespace ModuleESolver
     {
     public:
         ESolver_KS();
+        virtual ~ESolver_KS();
         // HSolver* phsol;
         double diag_ethr; // diag threshold
         double scf_thr;   // scf threshold

source/module_esolver/esolver_ks_pw.cpp

@@ -48,18 +48,6 @@ namespace ModuleESolver
     }
     ESolver_KS_PW::~ESolver_KS_PW()
     {
-        if(this->pelec!=nullptr)
-        {
-            delete this->pelec;
-        }
-        if(this->phami!=nullptr)
-        {
-            delete this->phami;
-        }
-        if(this->phsol!=nullptr)
-        {
-            delete this->phsol;
-        }
     }
 
     void ESolver_KS_PW::Init(Input& inp, UnitCell_pseudo& ucell)

source/module_gint/gint_tools.cpp

@@ -39,7 +39,7 @@ namespace Gint_Tools
 		const int jby,
 		const int kbz)
 	{
-		int *vindex = (int*)malloc(GlobalC::bigpw->bxyz*sizeof(int));
+		int *vindex = new int[GlobalC::bigpw->bxyz];
 		int bindex=0;
 		// z is the fastest,
 		// ipart can be obtained by using a previously stored array
@@ -71,12 +71,12 @@ namespace Gint_Tools
 	{
 		// set the index for obtaining local potentials
 		int* vindex = Gint_Tools::get_vindex(ncyz, ibx, jby, kbz);	
-		double *vldr3 = (double*)malloc(GlobalC::bigpw->bxyz*sizeof(double));					
+		double *vldr3 = new double[GlobalC::bigpw->bxyz];
 		for(int ib=0; ib<GlobalC::bigpw->bxyz; ib++)
 		{
 			vldr3[ib]=vlocal[vindex[ib]] * dv;
 		}
-		free(vindex);	vindex=nullptr;
+		delete[] vindex;
 		return vldr3;
 	}
 
@@ -88,12 +88,12 @@ namespace Gint_Tools
 	{
 		// set the index for obtaining local potentials
 		int* vindex = Gint_Tools::get_vindex(start_ind, ncyz);	
-		double *vldr3 = (double*)malloc(GlobalC::bigpw->bxyz*sizeof(double));					
+		double *vldr3 = new double[GlobalC::bigpw->bxyz];
 		for(int ib=0; ib<GlobalC::bigpw->bxyz; ib++)
 		{
 			vldr3[ib]=vlocal[vindex[ib]] * dv;
 		}
-		free(vindex);	vindex=nullptr;
+		delete[] vindex;
 		return vldr3;
 	}
 

source/module_gint/gint_tools.h

@@ -243,8 +243,8 @@ namespace Gint_Tools
 	template<typename T>
 	Array_Pool<T>::Array_Pool(const int nr, const int nc)	// Attention: uninitialized
 	{
-		ptr_1D = (T*)malloc(nr*nc*sizeof(T));
-		ptr_2D = (T**)malloc(nr*sizeof(T*));
+		ptr_1D = new T[nr*nc];
+		ptr_2D = new T*[nr];
 		for (int ir=0; ir<nr; ++ir)
 			ptr_2D[ir] = &ptr_1D[ir*nc];
 	}
@@ -254,15 +254,15 @@ namespace Gint_Tools
 	{
 		ptr_1D = array.ptr_1D;
 		ptr_2D = array.ptr_2D;
-		free(array.ptr_2D);		array.ptr_2D=nullptr;
-		free(array.ptr_1D);		array.ptr_1D=nullptr;
+		delete[] array.ptr_2D;
+		delete[] array.ptr_1D;
 	}
 
 	template<typename T>
 	Array_Pool<T>::~Array_Pool()
 	{
-		free(ptr_2D);
-		free(ptr_1D);
+		delete[] ptr_2D;
+		delete[] ptr_1D;
 	}
 }