From 4f35e360c77fdad597b903320b98ade0b447e3af Mon Sep 17 00:00:00 2001
From: linpz <linpz@mail.ustc.edu.cn>
Date: Tue, 8 Oct 2024 13:31:03 +0800
Subject: [PATCH] Fix memory bug in XC_Functional_Libxc::cal_gdr()

---
 source/module_hamilt_general/module_xc/xc_functional_libxc.h  | 1 +
 .../module_xc/xc_functional_libxc_tools.cpp                   | 2 +-
 .../module_xc/xc_functional_libxc_vxc.cpp                     | 4 ++--
 3 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc.h b/source/module_hamilt_general/module_xc/xc_functional_libxc.h
index 73bf03e51c..1d04f5ee20 100644
--- a/source/module_hamilt_general/module_xc/xc_functional_libxc.h
+++ b/source/module_hamilt_general/module_xc/xc_functional_libxc.h
@@ -68,6 +68,7 @@ namespace XC_Functional_Libxc
 	// calculating grho
 	extern std::vector<std::vector<ModuleBase::Vector3<double>>> cal_gdr(
 		const int nspin,
+		const std::size_t nrxx,
 		const std::vector<double> &rho,
 		const double tpiba,
 		const Charge* const chr);
diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp
index c8513001a3..701502918d 100644
--- a/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp
+++ b/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp
@@ -51,12 +51,12 @@ XC_Functional_Libxc::convert_rho_amag_nspin4(
 std::vector<std::vector<ModuleBase::Vector3<double>>>
 XC_Functional_Libxc::cal_gdr(
 	const int nspin,
+	const std::size_t nrxx,
 	const std::vector<double> &rho,
 	const double tpiba,
 	const Charge* const chr)
 {
 	std::vector<std::vector<ModuleBase::Vector3<double>>> gdr(nspin);
-	const std::size_t nrxx = rho.size();
 	for( int is=0; is!=nspin; ++is )
 	{
 		std::vector<double> rhor(nrxx);
diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp
index a215c02fe9..ca08be0697 100644
--- a/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp
+++ b/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp
@@ -68,7 +68,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc(		/
     std::vector<double> sigma;
     if(is_gga)
     {
-        gdr = XC_Functional_Libxc::cal_gdr(nspin, rho, tpiba, chr);
+        gdr = XC_Functional_Libxc::cal_gdr(nspin, nrxx, rho, tpiba, chr);
         sigma = XC_Functional_Libxc::convert_sigma(gdr);
     }
 
@@ -183,7 +183,7 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li
 
     const std::vector<double> rho = XC_Functional_Libxc::convert_rho(nspin, nrxx, chr);
     const std::vector<std::vector<ModuleBase::Vector3<double>>> gdr
-        = XC_Functional_Libxc::cal_gdr(nspin, rho, tpiba, chr);
+        = XC_Functional_Libxc::cal_gdr(nspin, nrxx, rho, tpiba, chr);
     const std::vector<double> sigma = XC_Functional_Libxc::convert_sigma(gdr);
 
     //converting kin_r