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,...)


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


Define Documentation

#define __CVERSION__

#define ELEMENTS ( arr   )     (sizeof(arr)/sizeof(arr[0]))

#define EXTERN_C

#define FSYM (  )     a ## _

#define FSYM2 (  )     a ## _

#define RESTRICT   restrict


Typedef Documentation

typedef void(*) DFTPropEvalMaster(void)

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


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  ) 


Variable Documentation

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


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