Merge branch 'develop' into develop

Author: hongriTianqi

examples/H2O-deepks-lcao/INPUT

@@ -28,6 +28,5 @@ force			1
 test_force			1
 deepks_out_labels          1
 deepks_descriptor_lmax			2
-newdm		1
 deepks_scf	1
 deepks_model	model.ptg

source/src_lcao/LOOP_elec.cpp

@@ -163,7 +163,7 @@ void LOOP_elec::before_solver(const int& istep,
     //since it depends on ionic positions
     if (GlobalV::deepks_setorb)
     {
-        const Parallel_Orbitals* pv;
+        const Parallel_Orbitals* pv = this->UHM->LM->ParaV;
         //build and save <psi(0)|alpha(R)> at beginning
         GlobalC::ld.build_psialpha(GlobalV::FORCE,
 			GlobalC::ucell,

source/src_pw/test/CMakeLists.txt

@@ -1,9 +1,9 @@
 remove_definitions(-D__MPI)
-#AddTest(
-#  TARGET hsolver_david
-#  LIBS ${math_libs} base 
-#  SOURCES diago_david_test.cpp ../diago_david.cpp ../../src_parallel/parallel_reduce.cpp 
-#)
+AddTest(
+  TARGET hsolver_david
+  LIBS ${math_libs} base 
+  SOURCES diago_david_test.cpp ../diago_david.cpp ../../src_parallel/parallel_reduce.cpp 
+)
 
 AddTest(
   TARGET hsolver_cg

source/src_pw/test/diago_david_test.cpp

@@ -0,0 +1,146 @@
+#include"../diago_david.h"
+#include"../diago_cg.h"
+#include"./diago_mock.h"
+#include"gtest/gtest.h"
+#include"mpi.h"
+
+#include "../../module_base/inverse_matrix.h"
+#include "../../module_base/lapack_connector.h"
+
+#define CONVTHRESHOLD 1e-3
+#define DETAILINFO false
+
+
+/************************************************
+*  unit test of class Diago_David
+***********************************************/
+
+/**
+ * Class Diago_David is used to solve the eigenvalues
+ * This unittest test the function Diago_David::diag()
+ * with different examples.
+ * 	- the hamilt matrix (npw=100,500,1000) produced by random with sparsity of 90%
+ *  - the hamilt matrix (npw=100,500,1000) produced by random with sparsity of 50%
+ *  - the hamilt matrix (npw=100,500,1000) produced by random with sparsity of 0%
+ *  - the hamilt matrix read from "data-H"
+ * 
+ * The test is passed when the eignvalues are closed to these calculated by LAPACK.
+ *  
+ */
+
+//mock the ddot_real function
+double Diago_CG::ddot_real(int const&, std::complex<double> const*, std::complex<double> const*, bool) {};
+
+//use lapack to calcualte eigenvalue of matrix hm
+//NOTE: after finish this function, hm stores the eigen vectors.
+void lapackEigen(int &npw, ModuleBase::ComplexMatrix &hm, ModuleBase::ComplexMatrix &ev,double * e, bool outtime=false)
+{
+	int lwork = 2 * npw;
+	std::complex<double> *work2= new std::complex<double>[lwork];
+	double* rwork = new double[3*npw-2];
+	int info = 0;
+
+	ModuleBase::ComplexMatrix tmp = hm;
+
+	clock_t start,end;
+	start = clock();
+	LapackConnector::zheev('V', 'U', npw, tmp, npw, e, work2, lwork, rwork, &info);
+	end = clock();
+	if (outtime) std::cout<<"Lapack Run time: "<<(double)(end - start) / CLOCKS_PER_SEC<<" S"<<std::endl;
+
+	ev = tmp;
+
+	delete [] rwork;
+	delete [] work2;
+}
+
+class DiagoDavPrepare 
+{
+public:
+	DiagoDavPrepare(int nband, int npw, int sparsity, int order,double eps,int maxiter):
+		nband(nband),npw(npw),sparsity(sparsity),order(order),eps(eps),maxiter(maxiter) {} 
+
+	int nband, npw, sparsity, order, maxiter, notconv;
+	double eps, avg_iter;
+
+	void CompareEigen(ModuleBase::ComplexMatrix &psi, double *precondition)
+	{
+		//calculate eigenvalues by LAPACK;
+		double* e_lapack = new double[npw];
+		ModuleBase::ComplexMatrix ev;
+		lapackEigen(npw, DIAGOTEST::hmatrix, ev, e_lapack,DETAILINFO);
+
+		//do Diago_David::diag()
+		double* en = new double[npw];
+		
+		Hamilt_PW hpw;
+		Diago_David dav(&hpw);
+		clock_t start,end;
+		start = clock();
+		dav.diag(psi,en,npw,nband,precondition,order,eps,maxiter,notconv,avg_iter);
+		end = clock();
+		if (DETAILINFO) std::cout<<"diag Run time: "<<(double)(end - start) / CLOCKS_PER_SEC<<" S, notconv=" 
+						   << notconv << ", avg_iter=" << avg_iter << std::endl;
+
+		for(int i=0;i<nband;i++)
+		{
+			EXPECT_NEAR(en[i],e_lapack[i],CONVTHRESHOLD);
+		}
+
+		delete [] en;
+		delete [] e_lapack;		
+	}
+};
+
+class DiagoDavTest : public ::testing::TestWithParam<DiagoDavPrepare> {};
+
+TEST_P(DiagoDavTest,RandomHamilt)
+{
+	DiagoDavPrepare ddp = GetParam();
+	if (DETAILINFO) std::cout << "npw=" << ddp.npw << ", nband=" << ddp.nband << ", sparsity=" 
+			  << ddp.sparsity << ", eps=" << ddp.eps << std::endl;
+
+	HPsi hpsi(ddp.nband,ddp.npw,ddp.sparsity);
+	DIAGOTEST::hmatrix = hpsi.hamilt();
+	DIAGOTEST::npw = ddp.npw;
+	ModuleBase::ComplexMatrix psi = hpsi.psi();	
+
+	ddp.CompareEigen(psi,hpsi.precond());
+}
+
+
+INSTANTIATE_TEST_SUITE_P(VerifyDiag,DiagoDavTest,::testing::Values(
+		//DiagoDavPrepare(int nband, int npw, int sparsity, int order,double eps,int maxiter)
+        DiagoDavPrepare(10,100,0,4,1e-5,500),
+        DiagoDavPrepare(10,100,5,4,1e-5,500),
+        DiagoDavPrepare(10,100,9,4,1e-5,500),
+		DiagoDavPrepare(20,500,0,4,1e-5,500),
+        DiagoDavPrepare(20,500,5,4,1e-5,500),
+        DiagoDavPrepare(20,500,9,4,1e-5,500),
+        DiagoDavPrepare(10,1000,8,4,1e-5,500)
+		//DiagoDavPrepare(20,2000,8,4,1e-5,500)
+));
+
+TEST(DiagoDavRealSystemTest,dataH)
+{
+	ModuleBase::ComplexMatrix hmatrix;
+	std::ifstream ifs("data-H");
+	DIAGOTEST::readh(ifs,hmatrix);
+	DIAGOTEST::hmatrix = hmatrix;
+	DIAGOTEST::npw = hmatrix.nc;
+
+	DiagoDavPrepare ddp(10,DIAGOTEST::npw,0,2,1e-5,500);
+	HPsi hpsi(10,DIAGOTEST::npw);
+	ModuleBase::ComplexMatrix psi = hpsi.psi();	
+	
+	ddp.CompareEigen(psi,hpsi.precond());
+}
+
+int main(int argc, char **argv)
+{
+	MPI_Init(&argc, &argv);
+	testing::InitGoogleTest(&argc, argv);
+    int result = RUN_ALL_TESTS();
+	MPI_Finalize();
+	return result;
+}

source/src_pw/test/diago_mock.h

@@ -154,10 +154,6 @@ namespace DIAGOTEST
 	}
 }
 
-//namespace GlobalC
-//{
-//	Hamilt hm;
-//}
 
 class HPsi
 {
@@ -353,4 +349,4 @@ void Hamilt_PW::diagH_subspace(
 			evc(ib,ig) = evctmp(ib,ig);
 		}
 	}
-}
+}

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/INPUT

@@ -26,7 +26,6 @@ mixing_beta		0.4
 #Parameters (6.File)
 deepks_out_labels          0 
 deepks_descriptor_lmax		2
-newdm			1
 deepks_scf		1
 deepks_model		model_lda_pbe_18.ptg
 force			1

tests/deepks/603_NO_deepks_CH4/INPUT

@@ -19,7 +19,6 @@ force 1
 
 deepks_out_labels	0
 deepks_descriptor_lmax		2
-newdm	1
 
 #Parameters (4.Smearing)
 smearing		gaussian

tests/deepks/603_NO_deepks_ethanol/INPUT

@@ -27,7 +27,6 @@ mixing_beta		0.4
 #Parameters (6.File)
 deepks_out_labels          0 
 deepks_descriptor_lmax		2
-newdm                 1
 deepks_scf            1
 force                 1
 deepks_model            model.ptg

tests/integrate/104_PW_AF_magnetic/INPUT

@@ -25,4 +25,3 @@ mixing_ndim 10
 ks_solver     cg
 basis_type    pw
 symmetry      1
-#newdm   1

tests/integrate/104_PW_FM_magnetic/INPUT

@@ -25,4 +25,3 @@ mixing_ndim 10
 ks_solver     cg
 basis_type    pw
 symmetry      1
-#newdm   1