From 946472eec43e0685725538617b2c4684140fef48 Mon Sep 17 00:00:00 2001
From: linpz <linpz@mail.ustc.edu.cn>
Date: Fri, 1 Aug 2025 20:09:08 +0800
Subject: [PATCH] fix bug in Pseudopot_upf::set_empty_element()

---
 source/module_cell/read_pp.cpp | 25 +++++++++----------------
 1 file changed, 9 insertions(+), 16 deletions(-)

diff --git a/source/module_cell/read_pp.cpp b/source/module_cell/read_pp.cpp
index c6bb4ab208..3d2797f6d9 100644
--- a/source/module_cell/read_pp.cpp
+++ b/source/module_cell/read_pp.cpp
@@ -385,22 +385,15 @@ int Pseudopot_upf::average_p(const double& lambda, Atom_pseudo& pp)
 void Pseudopot_upf::set_empty_element(Atom_pseudo& pp)
 {
 	pp.zv = 0;
-	for(int ir=0; ir<pp.mesh; ++ir)
-	{
-		pp.vloc_at[ir] = 0;
-	}
-	for(int i=0; i<pp.nbeta; ++i)
-	{
-		for(int j=0; j<pp.nbeta; ++j)
-		{
-			pp.dion(i,j) = 0;
-		}
-	}
-	for(int ir=0; ir<pp.mesh; ++ir)
-	{
-		pp.rho_at[ir] = 0;
-	}
-	return;
+	for(double &value : pp.vloc_at)
+		{ value = 0; }
+	for(double &value : pp.rho_atc)
+		{ value = 0; }
+	for(double &value : pp.rho_at)
+		{ value = 0; }
+	pp.chi.zero_out();
+	pp.dion.zero_out();
+	pp.betar.zero_out();
 }
 
 /**