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linpeizePeizeLin
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Fix TITLE() in module_xc (#7330)
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
1 parent 49c309c commit ac6f9ef

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source/source_hamilt/module_xc/test/test_xc.cpp

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@@ -14,6 +14,8 @@
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namespace ModuleBase
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{
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void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
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void TITLE(const std::string &class_function_name,bool disable){};
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void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
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}
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namespace GlobalV

source/source_hamilt/module_xc/test/test_xc1.cpp

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namespace ModuleBase
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{
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void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
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void TITLE(const std::string &class_function_name,bool disable){};
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void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
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}
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namespace GlobalV

source/source_hamilt/module_xc/test/test_xc2.cpp

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namespace ModuleBase
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{
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void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
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void TITLE(const std::string &class_function_name,bool disable){};
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void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
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}
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namespace GlobalV

source/source_hamilt/module_xc/test/test_xc4.cpp

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namespace ModuleBase
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{
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void WARNING_QUIT(const std::string &file,const std::string &description) {exit(1);}
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void TITLE(const std::string &class_function_name,bool disable){};
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void TITLE(const std::string &class_name,const std::string &function_name,bool disable){};
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}
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namespace GlobalV

source/source_hamilt/module_xc/xc_functional.cpp

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#include "xc_functional.h"
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#include "source_io/module_parameter/parameter.h"
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#include "source_base/global_function.h"
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#include "source_base/tool_title.h"
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#ifdef USE_LIBXC
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#include "xc_functional_libxc.h"
@@ -24,6 +25,7 @@ void XC_Functional::set_hybrid_alpha(const double alpha_in)
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void XC_Functional::set_xc_first_loop(const UnitCell& ucell)
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{
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ModuleBase::TITLE("XC_Functional", "set_xc_first_loop");
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/** In the special "two-level" calculation case,
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the first scf iteration only calculate the functional without exact
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exchange. but in "nscf" calculation, there is no need of "two-level"
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// for detail, refer to https://www.tddft.org/programs/libxc/functionals/
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void XC_Functional::set_xc_type(const std::string xc_func_in)
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{
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ModuleBase::TITLE("XC_Functional", "set_xc_type");
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//Note : due to the separation of gcx_spin and gcc_spin,
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//when you are adding new GGA functionals,
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//please put exchange first, followed by correlation,
@@ -329,6 +332,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
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std::string XC_Functional::output_info()
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{
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ModuleBase::TITLE("XC_Functional", "output_info");
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#ifdef USE_LIBXC
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if(use_libxc)
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{

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