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.

Defines
#define	EXTERN_C
#define	RESTRICT   restrict
#define	__CVERSION__
#define	FSYM(a)   a ## _
#define	FSYM2(a)   a ## _
#define	ELEMENTS(arr)   (sizeof(arr)/sizeof(arr[0]))
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,...)

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Detailed Description

Definitions exported by the DFT module.

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

(c) Pawel Salek, pawsa@theochem.kth.se, feb 2002

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Define Documentation

#define __CVERSION__

#define ELEMENTS

(

arr

)

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

#define EXTERN_C

#define FSYM

(

a

)

a ## _

#define FSYM2

(

a

)

a ## _

#define RESTRICT   restrict

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Typedef Documentation

typedef void(*) DFTPropEvalMaster(void)

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

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Function Documentation

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
	)

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 int dft_setfunc

(

const char *

line

)

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 void grid_set_tmpdir

(

const char *

tmpdir

)

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Variable Documentation

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

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