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

Author: dyzheng

source/module_cell/setup_nonlocal.cpp

@@ -11,7 +11,8 @@ InfoNonlocal::InfoNonlocal()
 {
     this->Beta = new Numerical_Nonlocal[1];
 	this->nproj = new int[1];
-	this->nprojmax = 0;
+    this->nprojmax = 0;
+    this->rcutmax_Beta = 0.0;
 }
 InfoNonlocal::~InfoNonlocal()
 {

source/module_deepks/LCAO_deepks_torch.cpp

@@ -293,7 +293,7 @@ void LCAO_Deepks::cal_gedm(const int nat)
     std::vector<torch::jit::IValue> inputs;
 
     //input_dim:(natom, des_per_atom)
-    inputs.push_back(torch::cat(this->d_tensor, 0).reshape({ nat, this->des_per_atom }));
+    inputs.push_back(torch::cat(this->d_tensor, 0).reshape({ 1, nat, this->des_per_atom }));
     std::vector<torch::Tensor> ec;
     ec.push_back(module.forward(inputs).toTensor());    //Hartree
     this->E_delta = ec[0].item().toDouble() * 2;//Ry; *2 is for Hartree to Ry
@@ -502,4 +502,4 @@ void LCAO_Deepks::cal_orbital_precalc(const std::vector<ModuleBase::matrix> &dm_
 	return;
 }
 
-#endif
+#endif

source/module_orbital/ORB_read.cpp

@@ -30,7 +30,8 @@ LCAO_Orbitals::LCAO_Orbitals()
 	this->dr_uniform = 0.001;
 
 	this->lmax_d = 0;
-	this->nchimax_d = 0;
+    this->nchimax_d = 0;
+    this->rcutmax_Phi = 0.0;
 }
 
 LCAO_Orbitals::~LCAO_Orbitals()

source/src_pw/test/diago_david_test.cpp

@@ -122,6 +122,7 @@ TEST(DiagoDavRealSystemTest,dataH)
 	ModuleBase::ComplexMatrix hmatrix;
 	std::ifstream ifs("data-H");
 	DIAGOTEST::readh(ifs,hmatrix);
+	ifs.close();
 	DIAGOTEST::hmatrix = hmatrix;
 	DIAGOTEST::npw = hmatrix.nc;