fix exx error due to nrxx>0

mohanchen · mohanchen · commit 6d0e31d5b5e6 · 2025-09-06T13:29:02.000+08:00
diff --git a/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp
@@ -134,7 +134,7 @@ std::vector<double> XC_Functional_Libxc::cal_sgn(
 	const std::vector<double> &rho,
 	const std::vector<double> &sigma)
 {
-    assert(nrxx>0);
+    //assert(nrxx>0); // adding this once will cause error in examples
 	std::vector<double> sgn(nrxx*nspin, 1.0);
 	// in the case of GGA correlation for polarized case,
 	// a cutoff for grho is required to ensure that libxc gives reasonable results

Original file line number	Diff line number	Diff line change
`@@ -134,7 +134,7 @@ std::vector<double> XC_Functional_Libxc::cal_sgn(`
`134`	`134`	`const std::vector<double> &rho,`
`135`	`135`	`const std::vector<double> &sigma)`
`136`	`136`	`{`
`137`		`- assert(nrxx>0);`
	`137`	`+ //assert(nrxx>0); // adding this once will cause error in examples`
`138`	`138`	`std::vector<double> sgn(nrxx*nspin, 1.0);`
`139`	`139`	`// in the case of GGA correlation for polarized case,`
`140`	`140`	`// a cutoff for grho is required to ensure that libxc gives reasonable results`