fix a bug and delete a redundant operation

dzzz2001 · dzzz2001 · commit d11d4c76b992 · 2025-01-18T18:13:54.000+08:00
diff --git a/source/module_hamilt_lcao/module_gint/new_grid_tech/gint_atom.cpp b/source/module_hamilt_lcao/module_gint/new_grid_tech/gint_atom.cpp
@@ -125,6 +125,10 @@ void GintAtom::set_phi_dphi(
         {
             // if the distance is larger than the cutoff radius,
             // the wave function values are all zeros
+            if(phi != nullptr)
+            {
+                ModuleBase::GlobalFunc::ZEROS(phi + im * stride, atom_->nw);
+            }
             ModuleBase::GlobalFunc::ZEROS(dphi_x + im * stride, atom_->nw);
             ModuleBase::GlobalFunc::ZEROS(dphi_y + im * stride, atom_->nw);
             ModuleBase::GlobalFunc::ZEROS(dphi_z + im * stride, atom_->nw);
diff --git a/source/module_hamilt_lcao/module_gint/new_grid_tech/phi_operator.cpp b/source/module_hamilt_lcao/module_gint/new_grid_tech/phi_operator.cpp
@@ -136,7 +136,6 @@ void PhiOperator::phi_mul_dm(
 
 void PhiOperator::phi_mul_vldr3(const double* vl, const double dr3, const double* phi, double* result) const
 {
-    ModuleBase::GlobalFunc::ZEROS(result, rows_ * cols_);
     int idx = 0;
     for(int i = 0; i < biggrid_->get_mgrids_num(); i++)
     {

Original file line number	Diff line number	Diff line change
`@@ -136,7 +136,6 @@ void PhiOperator::phi_mul_dm(`
`136`	`136`
`137`	`137`	`void PhiOperator::phi_mul_vldr3(const double* vl, const double dr3, const double* phi, double* result) const`
`138`	`138`	`{`
`139`		`- ModuleBase::GlobalFunc::ZEROS(result, rows_ * cols_);`
`140`	`139`	`int idx = 0;`
`141`	`140`	`for(int i = 0; i < biggrid_->get_mgrids_num(); i++)`
`142`	`141`	`{`