Update init_orb.cpp (#5551)

deepmodeling · Nov 22, 2024 · 8af2923 · 8af2923
1 parent e987240
commit 8af2923
Showing 1 changed file with 20 additions and 10 deletions.
diff --git a/source/module_hamilt_lcao/module_gint/init_orb.cpp b/source/module_hamilt_lcao/module_gint/init_orb.cpp
@@ -2,7 +2,9 @@
 #include "module_base/memory.h"
 #include "module_basis/module_ao/ORB_read.h"
 #include "module_cell/unitcell.h"
+
 namespace Gint_Tools{
+
 void init_orb(double& dr_uniform, 
                 std::vector<double>& rcuts,
                 UnitCell& ucell,
@@ -11,17 +13,23 @@ void init_orb(double& dr_uniform,
                 std::vector<std::vector<double>>& dpsi_u,
                 std::vector<std::vector<double>>& d2psi_u)
 {
-    // set the grid parameters
+    //! set the grid parameters
     dr_uniform=orb.dr_uniform;
+
+    assert(dr_uniform>0.0);
 
     const int nwmax=ucell.nwmax;
     const int ntype=ucell.ntype;
+
+    assert(nwmax>0);
+    assert(ntype>0);
 
     rcuts=std::vector<double>(ntype);
     ModuleBase::Memory::record("rcuts", sizeof(double)*ntype*3);
-    for(int T=0; T<ntype; T++)
+
+    for(int it=0; it<ntype; it++)
 	{
-		rcuts[T]=orb.Phi[T].getRcut();
+		rcuts[it]=orb.Phi[it].getRcut();
 	}
 
     const double max_cut = *std::max_element(rcuts.begin(), rcuts.end());
@@ -31,22 +39,24 @@ void init_orb(double& dr_uniform,
     d2psi_u=std::vector<std::vector<double>>(ntype * nwmax);
     ModuleBase::Memory::record("psi_u", sizeof(double)*nwmax*ntype*3);
 
-    Atom* atomx;
-    const Numerical_Orbital_Lm* pointer;
+    Atom* atomx = nullptr;
+    const Numerical_Orbital_Lm* pointer = nullptr;
 
     for (int i = 0; i < ntype; i++)
     {
         atomx = &ucell.atoms[i];
         for (int j = 0; j < nwmax; j++)
         {
+            const int k=i*nwmax+j;
             if (j < atomx->nw)
             {
                 pointer = &orb.Phi[i].PhiLN(atomx->iw2l[j],atomx->iw2n[j]);
-                psi_u[i*nwmax+j]=pointer->psi_uniform;
-                dpsi_u[i*nwmax+j]=pointer->dpsi_uniform;
-                d2psi_u[i*nwmax+j]=pointer->ddpsi_uniform;
+                psi_u[k]=pointer->psi_uniform;
+                dpsi_u[k]=pointer->dpsi_uniform;
+                d2psi_u[k]=pointer->ddpsi_uniform;
             }
         }
     }
-}
-}// Gint_Tools
+}// End of init_orb()
+
+}// End of Gint_Tools