#include "realtype.h"
Go to the source code of this file.
The variables, structures and functions related to computation of functional and their derivatives. (c) Pawel Salek, pawsa@theochem.kth.se. 2001.07.13
NOTE1: the derivatives are computed with respect to the density, and SQUARE of the density gradient. This is a choice. It stems from the fact that the factors involved in the derivative vector distribution depend on the square of the density gradient.
NOTE2: C version is included once per file, Fortran version - multiple times.
#define ASINH asinhl |
#define ATAN atanl |
#define ERF erfl |
#define EXP expl |
#define EXTERN_C |
#define FABS fabsl |
#define LOG logl |
#define POW powl |
#define SQRT sqrtl |
typedef real(*) EnergyFunc(const FunDensProp *dens_prop) |
typedef void(*) FirstOrderFun(FunFirstFuncDrv *ds, real factor, const FunDensProp *dns_prp) |
typedef void(*) FourthOrderFun(FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
typedef struct Functional_ Functional |
typedef struct FunDensProp_ FunDensProp |
typedef int(*) IsGGAFunc(void) |
typedef int(*) ReadInputFunc(const char *conf_string) |
typedef void(*) ReportFunc(void) |
typedef void(*) SecondOrderFun(FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
typedef void(*) ThirdOrderFun(FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
enum FunError |
int dft_isgga_ | ( | void | ) |
int dft_isgga__ | ( | void | ) |
EXTERN_C void dftlistfuncs_ | ( | void | ) |
EXTERN_C void dftreport_ | ( | void | ) |
dftreport: report the selected functional and its configuration.
EXTERN_C void drv1_clear | ( | FunFirstFuncDrv * | gga | ) |
EXTERN_C void drv2_clear | ( | FunSecondFuncDrv * | gga | ) |
EXTERN_C void drv3_clear | ( | FunThirdFuncDrv * | gga | ) |
EXTERN_C void drv4_clear | ( | FunFourthFuncDrv * | gga | ) |
int fun_false | ( | void | ) |
EXTERN_C enum FunError fun_select_by_name | ( | const char * | conf_string | ) |
int fun_true | ( | void | ) |
real(*) fun_get_hf_weight(void) |
int(*) fun_printf(const char *fmt,...) |
void(*) fun_set_cam_param(real w, real b) |
void(*) fun_set_hf_weight(real w) |