Test: add UT for hsolver_pw_sdft (#2011)

Author: dyzheng

source/module_esolver/esolver_sdft_pw.cpp

@@ -139,6 +139,21 @@ void ESolver_SDFT_PW::hamilt2density(int istep, int iter, double ethr)
     hsolver::DiagoIterAssist<double>::PW_DIAG_THR = ethr; 
     hsolver::DiagoIterAssist<double>::PW_DIAG_NMAX = GlobalV::PW_DIAG_NMAX;
     this->phsol->solve(this->p_hamilt, this->psi[0], this->pelec,this->stowf, istep, iter, GlobalV::KS_SOLVER);   
+    if(GlobalV::MY_STOGROUP==0)
+    {
+        Symmetry_rho srho;
+        for(int is=0; is < GlobalV::NSPIN; is++)
+        {
+            srho.begin(is, *(this->pelec->charge), GlobalC::rhopw, GlobalC::Pgrid, GlobalC::symm);
+        }
+        GlobalC::en.deband = GlobalC::en.delta_e(this->pelec);
+    }
+    else
+    {
+#ifdef __MPI
+			if(ModuleSymmetry::Symmetry::symm_flag == 1)	MPI_Barrier(MPI_COMM_WORLD);
+#endif
+    }
     // transform energy for print
     GlobalC::en.eband = this->pelec->eband;
     GlobalC::en.demet = this->pelec->demet;

source/module_hsolver/hsolver_pw_sdft.cpp

@@ -5,9 +5,6 @@
 #include "module_base/timer.h"
 #include "module_base/tool_title.h"
 #include <algorithm>
-
-//temporary
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
 namespace hsolver
 {
     void HSolverPW_SDFT::solve(hamilt::Hamilt<double>* pHamilt,
@@ -58,13 +55,6 @@ namespace hsolver
 			stoiter.orthog(ik,psi,stowf);
 			stoiter.checkemm(ik,istep, iter, stowf);	//check and reset emax & emin
 		}
-		// DiagoCG would keep 9*nbasis memory in cache during loop-k
-        // it should be deleted before calculating charge
-		if(this->method == "cg")
-        {
-            delete pdiagh;
-            pdiagh = nullptr;
-        }
 
 		this->endDiagh();
 
@@ -96,7 +86,7 @@ namespace hsolver
 		{
 			for(int is=0; is < GlobalV::NSPIN; is++)
 			{
-				ModuleBase::GlobalFunc::ZEROS(pes->charge->rho[is], GlobalC::rhopw->nrxx);
+				ModuleBase::GlobalFunc::ZEROS(pes->charge->rho[is], pes->charge->nrxx);
 			}
 		}
 		// calculate stochastic rho
@@ -108,25 +98,7 @@ namespace hsolver
 		// mohan add 2009-01-23
 		//en.calculate_harris();
 
-		if(GlobalV::MY_STOGROUP==0)
-		{
-			Symmetry_rho srho;
-			for(int is=0; is < GlobalV::NSPIN; is++)
-			{
-				srho.begin(is, *(pes->charge), GlobalC::rhopw, GlobalC::Pgrid, GlobalC::symm);
-			}
-		}
-		else
-		{
-#ifdef __MPI
-			if(ModuleSymmetry::Symmetry::symm_flag == 1)	MPI_Barrier(MPI_COMM_WORLD);
-#endif
-		}
-
-		if(GlobalV::MY_STOGROUP == 0)
-		{
-        	GlobalC::en.deband = GlobalC::en.delta_e(pes);
-		}
+		//will do rho symmetry and energy calculation in esolver
         ModuleBase::timer::tick(this->classname, "solve");
         return;
     }

source/module_hsolver/test/CMakeLists.txt

@@ -29,6 +29,12 @@ AddTest(
   SOURCES test_hsolver_pw.cpp ../hsolver_pw.cpp
 )
 
+AddTest(
+  TARGET HSolver_sdft
+  LIBS ${math_libs} psi device base
+  SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp
+)
+
 if(ENABLE_LCAO)
   if(USE_ELPA)
   AddTest(

source/module_hsolver/test/hsolver_pw_sup.h

@@ -220,4 +220,7 @@ void diago_PAO_in_pw_k2(const psi::DEVICE_CPU* ctx, const int &ik, psi::Psi<std:
     }
 }
 
-}
+}//namespace hsolver
+
+template class hsolver::HSolverPW<float, psi::DEVICE_CPU>;
+template class hsolver::HSolverPW<double, psi::DEVICE_CPU>;

source/module_hsolver/test/test_hsolver_pw.cpp

@@ -11,11 +11,8 @@
 
 #include "module_base/global_variable.h"
 
-template class hsolver::HSolverPW<float, psi::DEVICE_CPU>;
-template class hsolver::HSolverPW<double, psi::DEVICE_CPU>;
-
 /************************************************
- *  unit test of HSolver base class
+ *  unit test of HSolverPW class
  ***********************************************/
 
 /**
@@ -85,7 +82,7 @@ TEST_F(TestHSolverPW, solve)
 	EXPECT_DOUBLE_EQ(hsolver::DiagoIterAssist<double>::avg_iter, 0.0);
 	for(int i=0;i<psi_test_cd.size();i++)
 	{
-		EXPECT_DOUBLE_EQ(psi_test_cf.get_pointer()[i].real(), i+3);
+		EXPECT_DOUBLE_EQ(psi_test_cd.get_pointer()[i].real(), i+3);
 	}
 	EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[0], 4.0);
 	EXPECT_DOUBLE_EQ(elecstate_test.ekb.c[1], 7.0);