dft.h File Reference

Definitions exported by the DFT module. More...

#include <stdlib.h>
#include "functionals.h"
#include "basisinfo.h"
#include "molecule.h"
#include "grid_reader.h"

Go to the source code of this file.

Macros
#define	EXTERN_C
#define	RESTRICT   restrict
#define	__CVERSION__
#define	FSYM(a)
#define	FSYM2(a)
#define	ELEMENTS(arr)
#define	__inline__

Typedefs
typedef void(*	DFTPropEvalMaster) (void)
typedef void(*	DFTPropEvalSlave) (real *work, int *lwork, const int *iprint)

Functions
EXTERN_C void	dftpot0_ (FirstDrv *ds, const real *weight, const FunDensProp *dp)
EXTERN_C void	dftpot1_ (SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
EXTERN_C int	dft_setfunc (const char *line)
EXTERN_C void	grid_set_tmpdir (const char *tmpdir)
EXTERN_C real	dft_get_xc (int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty, int nThreads)
EXTERN_C real	dft_get_uxc (int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty, int nThreads)

Variables
int(*	fort_print )(const char *format,...)

Detailed Description

Definitions exported by the DFT module.

Specific to full matrices, containing traces of Fortran influence and really deprecated...

(c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se, feb 2002

Macro Definition Documentation

__CVERSION__

#define __CVERSION__

__inline__

#define __inline__

Referenced by condft_().

ELEMENTS

#define ELEMENTS

(

arr

)

Value:

(sizeof(arr)/sizeof(arr[0]))

EXTERN_C

#define EXTERN_C

Referenced by dft_get_uxc(), dft_get_uxc_mt(), dft_get_xc(), and dft_get_xc_mt().

FSYM

#define FSYM

(

a

)

Value:

a ## _

Referenced by dft_integrate().

FSYM2

#define FSYM2

(

a

)

Value:

a ## _

RESTRICT

#define RESTRICT   restrict

Typedef Documentation

DFTPropEvalMaster

typedef void(* DFTPropEvalMaster) (void)

DFTPropEvalSlave

typedef void(* DFTPropEvalSlave) (real *work, int *lwork, const int *iprint)

Function Documentation

dft_get_uxc()

EXTERN_C real dft_get_uxc	(	int	nElectrons,
		const real *	dmata,
		const real *	dmatb,
		const BasisInfoStruct *	bis,
		const Molecule *	mol,
		const Dft::GridParams &	gss,
		real *	xca,
		real *	xcb,
		real *	edfty,
		int	nThreads )

References EXTERN_C.

dft_get_xc()

EXTERN_C real dft_get_xc	(	int	nElectrons,
		const real *	dmat,
		const BasisInfoStruct *	bis,
		const Molecule *	mol,
		const Dft::GridParams &	gss,
		real *	ksm,
		real *	edfty,
		int	nThreads )

References EXTERN_C.

dft_setfunc()

EXTERN_C int dft_setfunc

(

const char *

line

)

References dft_get_hf_weight(), dft_set_hf_weight(), dftlistfuncs_(), fort_print, FUN_CONF_ERROR, fun_get_hf_weight, FUN_OK, fun_printf, fun_select_by_name(), fun_set_cam_param, fun_set_hf_weight, and FUN_UNKNOWN.

Referenced by calculation_shared(), es_run(), test_mol(), test_small(), test_small(), and test_small().

dftpot0_()

EXTERN_C void dftpot0_	(	FirstDrv *	ds,
		const real *	weight,
		const FunDensProp *	dp )

References FunFirstFuncDrv::df00001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df1000, drv1_clear(), FirstDrv::fR, FirstDrv::fZ, FunDensProp_::grada, FunDensProp_::gradb, and selected_func.

Referenced by xcCallbackGgaR(), and xcCallbackLdaR().

dftpot1_()

EXTERN_C void dftpot1_	(	SecondDrv *	ds,
		const real *	w,
		const FunDensProp *	dp,
		const int *	triplet )

References FunSecondFuncDrv::df00001, FunSecondFuncDrv::df00002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df00101, FunSecondFuncDrv::df0011, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, drv2_clear(), SecondDrv::fG, SecondDrv::fGG, SecondDrv::fR, SecondDrv::fRG, SecondDrv::fRR, SecondDrv::fRZ, SecondDrv::fZ, SecondDrv::fZG, SecondDrv::fZZ, FunDensProp_::rhoa, FunDensProp_::rhob, and selected_func.

Referenced by lin_resp_cb_b_gga(), and lin_resp_cb_b_lda().

grid_set_tmpdir()

EXTERN_C void grid_set_tmpdir

(

const char *

tmpdir

)

References grid_tmpdir.

Referenced by es_run(), main(), test_mol(), test_small(), test_small(), and test_small().

Variable Documentation

fort_print

int(* fort_print) (const char *format,...) ( const char * format, ... )

extern

Referenced by dft_get_num_threads(), dft_init(), and dft_setfunc().