Skip to content

Fix TITLE() in module_xc #7330

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
linpeize wants to merge 1 commit into
base: develop
Choose a base branch
from
Open

Fix TITLE() in module_xc #7330

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions source/source_hamilt/module_xc/test/test_xc.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,8 @@
namespace ModuleBase
{
void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
void TITLE(const std::string &class_function_name,bool disable){};
void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
}

namespace GlobalV
Expand Down
2 changes: 2 additions & 0 deletions source/source_hamilt/module_xc/test/test_xc1.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,8 @@
namespace ModuleBase
{
void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
void TITLE(const std::string &class_function_name,bool disable){};
void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
}

namespace GlobalV
Expand Down
2 changes: 2 additions & 0 deletions source/source_hamilt/module_xc/test/test_xc2.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,8 @@
namespace ModuleBase
{
void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
void TITLE(const std::string &class_function_name,bool disable){};
void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
}

namespace GlobalV
Expand Down
2 changes: 2 additions & 0 deletions source/source_hamilt/module_xc/test/test_xc4.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,8 @@
namespace ModuleBase
{
void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
void TITLE(const std::string &class_function_name,bool disable){};
void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
}

namespace GlobalV
Expand Down
4 changes: 4 additions & 0 deletions source/source_hamilt/module_xc/xc_functional.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
#include "xc_functional.h"
#include "source_io/module_parameter/parameter.h"
#include "source_base/global_function.h"
#include "source_base/tool_title.h"

#ifdef USE_LIBXC
#include "xc_functional_libxc.h"
Expand All @@ -24,6 +25,7 @@ void XC_Functional::set_hybrid_alpha(const double alpha_in)

void XC_Functional::set_xc_first_loop(const UnitCell& ucell)
{
ModuleBase::TITLE("XC_Functional", "set_xc_first_loop");
/** In the special "two-level" calculation case,
the first scf iteration only calculate the functional without exact
exchange. but in "nscf" calculation, there is no need of "two-level"
Expand Down Expand Up @@ -57,6 +59,7 @@ method. */
// for detail, refer to https://www.tddft.org/programs/libxc/functionals/
void XC_Functional::set_xc_type(const std::string xc_func_in)
{
ModuleBase::TITLE("XC_Functional", "set_xc_type");
//Note : due to the separation of gcx_spin and gcc_spin,
//when you are adding new GGA functionals,
//please put exchange first, followed by correlation,
Expand Down Expand Up @@ -329,6 +332,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)

std::string XC_Functional::output_info()
{
ModuleBase::TITLE("XC_Functional", "output_info");
#ifdef USE_LIBXC
if(use_libxc)
{
Expand Down
Loading