Fix memory bug in XC_Functional_Libxc::cal_gdr() (#5208)

PeizeLin · web-flow · commit e1958cbb049a · 2024-10-10T22:44:56.000+08:00
diff --git 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
@@ -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
@@ -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

Original file line number	Diff line number	Diff line change
`@@ -51,12 +51,12 @@ XC_Functional_Libxc::convert_rho_amag_nspin4(`
`51`	`51`	`std::vector<std::vector<ModuleBase::Vector3<double>>>`
`52`	`52`	`XC_Functional_Libxc::cal_gdr(`
`53`	`53`	`const int nspin,`
	`54`	`+ const std::size_t nrxx,`
`54`	`55`	`const std::vector<double> &rho,`
`55`	`56`	`const double tpiba,`
`56`	`57`	`const Charge* const chr)`
`57`	`58`	`{`
`58`	`59`	`std::vector<std::vector<ModuleBase::Vector3<double>>> gdr(nspin);`
`59`		`- const std::size_t nrxx = rho.size();`
`60`	`60`	`for( int is=0; is!=nspin; ++is )`
`61`	`61`	`{`
`62`	`62`	`std::vector<double> rhor(nrxx);`
Original file line number	Diff line number	Diff line change
`@@ -68,7 +68,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /`
`68`	`68`	`std::vector<double> sigma;`
`69`	`69`	`if(is_gga)`
`70`	`70`	`{`
`71`		`- gdr = XC_Functional_Libxc::cal_gdr(nspin, rho, tpiba, chr);`
	`71`	`+ gdr = XC_Functional_Libxc::cal_gdr(nspin, nrxx, rho, tpiba, chr);`
`72`	`72`	`sigma = XC_Functional_Libxc::convert_sigma(gdr);`
`73`	`73`	`}`
`74`	`74`
`@@ -183,7 +183,7 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li`
`183`	`183`
`184`	`184`	`const std::vector<double> rho = XC_Functional_Libxc::convert_rho(nspin, nrxx, chr);`
`185`	`185`	`const std::vector<std::vector<ModuleBase::Vector3<double>>> gdr`
`186`		`- = XC_Functional_Libxc::cal_gdr(nspin, rho, tpiba, chr);`
	`186`	`+ = XC_Functional_Libxc::cal_gdr(nspin, nrxx, rho, tpiba, chr);`
`187`	`187`	`const std::vector<double> sigma = XC_Functional_Libxc::convert_sigma(gdr);`
`188`	`188`
`189`	`189`	`//converting kin_r`