Fix: adjust neighbor search loop condition in AngularMomentumCalculator

kirk0830 · kirk0830 · commit 47975c1e9619 · 2025-10-29T12:00:40.000+08:00
diff --git a/source/source_io/cal_pLpR.cpp b/source/source_io/cal_pLpR.cpp
@@ -198,7 +198,7 @@ void ModuleIO::AngularMomentumCalculator::kernel(
         {
             ri = atyp_i.tau[ia];
             neighbor_searcher_->Find_atom(ucell, ri, it, ia);
-            for (int ia_adj = 0; ia_adj < neighbor_searcher_->getAdjacentNum(); ia_adj++)
+            for (int ia_adj = 0; ia_adj < neighbor_searcher_->getAdjacentNum() + 1; ia_adj++)
             {
                 rj = neighbor_searcher_->getAdjacentTau(ia_adj);
                 int jt = neighbor_searcher_->getType(ia_adj);

Original file line number	Diff line number	Diff line change
`@@ -198,7 +198,7 @@ void ModuleIO::AngularMomentumCalculator::kernel(`
`198`	`198`	`{`
`199`	`199`	`ri = atyp_i.tau[ia];`
`200`	`200`	`neighbor_searcher_->Find_atom(ucell, ri, it, ia);`
`201`		`- for (int ia_adj = 0; ia_adj < neighbor_searcher_->getAdjacentNum(); ia_adj++)`
	`201`	`+ for (int ia_adj = 0; ia_adj < neighbor_searcher_->getAdjacentNum() + 1; ia_adj++)`
`202`	`202`	`{`
`203`	`203`	`rj = neighbor_searcher_->getAdjacentTau(ia_adj);`
`204`	`204`	`int jt = neighbor_searcher_->getType(ia_adj);`