fix deepks test

Author: maki49

source/module_deepks/LCAO_deepks_vdelta.cpp

@@ -395,7 +395,7 @@ void LCAO_Deepks::cal_e_delta_band(const std::vector<ModuleBase::matrix> &dm,
             if (mu >= 0 && nu >= 0)
             {                
                 const int index=nu*nrow+mu;
-                for (int is = 0; is < GlobalV::NSPIN; ++is)
+                for (int is = 0; is < dm.size(); ++is)  //dm.size() == GlobalV::NSPIN
                 {
                     this->e_delta_band += dm[is](nu, mu) * this->H_V_delta[index];
                 }

source/module_deepks/test/LCAO_deepks_test.cpp

@@ -54,16 +54,17 @@ void test_deepks::check_psialpha(void)
 
 void test_deepks::read_dm(void)
 {
-	ifstream ifs("dm");
-	dm.create(GlobalV::NLOCAL,GlobalV::NLOCAL);
+    ifstream ifs("dm");
+    dm.resize(1);
+    dm[0].create(GlobalV::NLOCAL, GlobalV::NLOCAL);
 
 	for (int mu=0;mu<GlobalV::NLOCAL;mu++)
 	{
 		for (int nu=0;nu<GlobalV::NLOCAL;nu++)
 		{
 			double c;
 			ifs >> c;
-			dm(mu,nu)=c;
+			dm[0](mu,nu)=c;
 		}
 	}
 }
@@ -96,7 +97,7 @@ void test_deepks::check_pdm(void)
 	if(GlobalV::GAMMA_ONLY_LOCAL)
 	{
 		this->read_dm();
-		this->ld.cal_projected_DM(dm,
+		this->ld.cal_projected_DM(dm[0],
 			ucell,
 			ORB,
 			Test_Deepks::GridD,
@@ -124,7 +125,7 @@ void test_deepks::check_gdmx(void)
 	this->ld.init_gdmx(ucell.nat);
 	if(GlobalV::GAMMA_ONLY_LOCAL)
 	{
-		this->ld.cal_gdmx(dm,
+		this->ld.cal_gdmx(dm[0],
 			ucell,
 			ORB,
 			Test_Deepks::GridD,
@@ -288,7 +289,7 @@ void test_deepks::check_f_delta()
 	svnl_dalpha.create(3,3);
 	if(GlobalV::GAMMA_ONLY_LOCAL)
 	{
-		ld.cal_f_delta_gamma(dm,
+		ld.cal_f_delta_gamma(dm[0],
             ucell,
             ORB,
             Test_Deepks::GridD,

source/module_deepks/test/LCAO_deepks_test.h

@@ -56,7 +56,7 @@ class test_deepks
 	int ntype=0;
 	int nnr;
 
-	ModuleBase::matrix dm;
+	std::vector<ModuleBase::matrix> dm;
 	std::vector<ModuleBase::ComplexMatrix> dm_k;
 
 //preparation