xc_functional : explicitely set use_libxc = true again for some cases

wenfei-li · wenfei-li · commit 1e1a2ee98f90 · 2022-04-13T22:10:57.000+08:00
diff --git a/source/module_xc/xc_functional.cpp b/source/module_xc/xc_functional.cpp
@@ -102,6 +102,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
         func_id.push_back(XC_MGGA_X_SCAN);
         func_id.push_back(XC_MGGA_C_SCAN);
         func_type = 3;
+        use_libxc = true;
 	}
 #endif
    	else if( xc_func == "PBE0")
@@ -120,13 +121,15 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
     {
         func_id.push_back(XC_HYB_GGA_XC_HSE06);
         func_type = 4;
+        use_libxc = true;
     }
 #endif
     else
     {
 #ifdef USE_LIBXC
         //see if it matches libxc functionals
         set_xc_type_libxc(xc_func);
+        use_libxc = true;
 #else
         std::cout << "functional name not recognized!" << std::endl;
 #endif

Original file line number	Diff line number	Diff line change
`@@ -102,6 +102,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)`
`102`	`102`	`func_id.push_back(XC_MGGA_X_SCAN);`
`103`	`103`	`func_id.push_back(XC_MGGA_C_SCAN);`
`104`	`104`	`func_type = 3;`
	`105`	`+ use_libxc = true;`
`105`	`106`	`}`
`106`	`107`	`#endif`
`107`	`108`	`else if( xc_func == "PBE0")`
`@@ -120,13 +121,15 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)`
`120`	`121`	`{`
`121`	`122`	`func_id.push_back(XC_HYB_GGA_XC_HSE06);`
`122`	`123`	`func_type = 4;`
	`124`	`+ use_libxc = true;`
`123`	`125`	`}`
`124`	`126`	`#endif`
`125`	`127`	`else`
`126`	`128`	`{`
`127`	`129`	`#ifdef USE_LIBXC`
`128`	`130`	`//see if it matches libxc functionals`
`129`	`131`	`set_xc_type_libxc(xc_func);`
	`132`	`+ use_libxc = true;`
`130`	`133`	`#else`
`131`	`134`	`std::cout << "functional name not recognized!" << std::endl;`
`132`	`135`	`#endif`