dft.h File Reference
Definitions exported by the DFT module.
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#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 ELEMENTS |
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(sizeof(arr)/sizeof(arr[0])) |
#define FSYM |
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a ## _ |
#define FSYM2 |
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a |
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a ## _ |
#define RESTRICT restrict |
Typedef Documentation
Function Documentation
EXTERN_C int dft_setfunc |
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const char * |
line |
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EXTERN_C void grid_set_tmpdir |
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const char * |
tmpdir |
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Variable Documentation