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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

◆ 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()

◆ dftpot0_()

◆ dftpot1_()

◆ grid_set_tmpdir()

EXTERN_C void grid_set_tmpdir ( const char * tmpdir)

Variable Documentation

◆ fort_print

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