Merge pull request #1163 from wenfei-li/develop

fix: memory leak in LCAO calculations

Author: caic99

source/module_esolver/esolver_ks_lcao.cpp

@@ -941,6 +941,11 @@ void ESolver_KS_LCAO::afterscf()
     {
         this->output_HS_R(); // LiuXh add 2019-07-15
     }
+
+    if(!GlobalV::CAL_FORCE && !GlobalV::CAL_STRESS)
+    {
+        RA.delete_grid();
+    }
 }
 
 bool ESolver_KS_LCAO::do_after_converge(int& iter)

source/module_orbital/ORB_table_phi.cpp

@@ -178,7 +178,11 @@ void ORB_table_phi::cal_ST_Phi12_R
 
 	double* integrated_func = new double[kmesh];
 
-	const std::vector<std::vector<double>> &jlm1 = pSB->get_jlx()[l-1];
+	int ll;
+	if(l==0) ll=0;
+	else 	 ll=l-1;
+
+	const std::vector<std::vector<double>> &jlm1 = pSB->get_jlx()[ll];
 	const std::vector<std::vector<double>> &jl = pSB->get_jlx()[l];
 	const std::vector<std::vector<double>> &jlp1 = pSB->get_jlx()[l+1];