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Revert changes in xc_functional.h
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source/module_hamilt_general/module_xc/xc_functional.h

Lines changed: 5 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -64,34 +64,23 @@ class XC_Functional
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// func_type, which is as specified in get_func_type
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// use_libxc, whether to use LIBXC. The rule is to NOT use it for functionals that we already have.
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static int get_func_type()
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{
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return func_type;
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};
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static int get_func_type();
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static void set_xc_type(const std::string xc_func_in);
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// For hybrid functional
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static void set_hybrid_alpha(const double alpha_in);
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static double get_hybrid_alpha()
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{
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return hybrid_alpha;
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};
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static bool get_ked_flag()
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{
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return ked_flag;
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};
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static double get_hybrid_alpha();
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/// Usually in exx caculation, the first SCF loop should be converged with PBE
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static void set_xc_first_loop(const UnitCell& ucell);
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private:
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static std::vector<int> func_id; // libxc id of functional
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static int func_type; //0:none, 1:lda, 2:gga, 3:mgga, 4:hybrid lda/gga, 5:hybrid mgga
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static bool ked_flag; // whether the functional has kinetic energy density
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static bool use_libxc;
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static bool use_libxc;
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// exx_hybrid_alpha for mixing exx in hybrid functional:
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static double hybrid_alpha;
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//exx_hybrid_alpha for mixing exx in hybrid functional:
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static double hybrid_alpha;
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// added by jghan, 2024-07-07
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// as a scaling factor for different xc-functionals

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