ergo
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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,...) |
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
#define __CVERSION__ |
#define __inline__ |
Referenced by condft_().
#define ELEMENTS | ( | arr | ) |
#define EXTERN_C |
Referenced by dft_get_uxc(), dft_get_uxc_mt(), dft_get_xc(), and dft_get_xc_mt().
#define FSYM | ( | a | ) |
Referenced by dft_integrate().
#define FSYM2 | ( | a | ) |
#define RESTRICT restrict |
typedef void(* DFTPropEvalMaster) (void) |
typedef void(* DFTPropEvalSlave) (real *work, int *lwork, const int *iprint) |
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.
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.
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().
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().
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().
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().
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extern |
Referenced by dft_get_num_threads(), dft_init(), and dft_setfunc().