17 #ifndef ERKALE_DFTFUNCS
18 #define ERKALE_DFTFUNCS
31 std::string get_keyword(
int func_id);
34 int find_func(std::string name);
37 void parse_xc_func(
int & x_func,
int & c_func,
const std::string & xc);
40 void print_info(
int x_func,
int c_func);
42 void print_info(
int func_id);
45 bool is_exchange(
int func_id);
47 bool is_correlation(
int func_id);
49 bool is_exchange_correlation(
int func_id);
51 bool is_kinetic(
int func_id);
54 void is_gga_mgga(
int func_id,
bool & gga,
bool & mgga);
57 double exact_exchange(
int func_id);
59 bool is_range_separated(
int func_id,
bool check=
true);
61 void range_separation(
int func_id,
double & omega,
double & alpha,
double & beta,
bool check=
true);
64 bool needs_VV10(
int func_id,
double & b,
double & C);
67 bool gradient_needed(
int func);
69 bool laplacian_needed(
int func);
72 bool has_exc(
int func);
Struct for a functional.
Definition: dftfuncs.h:23
int func_id
Number of functional.
Definition: dftfuncs.h:27
std::string name
Name of functional.
Definition: dftfuncs.h:25