43#define EXTERN_C extern "C"
48#if defined(__cplusplus)
52#define RESTRICT restrict
55#if !defined(__CVERSION)
75#if defined(VAR_G77) || defined(HAVE_GCPP)
76#define FSYM2(a) a ## __
78#define FSYM2(a) a ## _
83#define __FUNCTION__ "PGI_does_not_define__FUNCTION__"
86#define __FUNCTION__ "SUNs CC compiler_does_not_define__FUNCTION__"
89#define __FUNCTION__ "SGIs CC compiler_does_not_define__FUNCTION__"
92#define __FUNCTION__ "DEC CC compiler does not define __FUNCTION__"
95#define ELEMENTS(arr) (sizeof(arr)/sizeof(arr[0]))
112 const real* dmata,
const real *dmatb,
122extern int (*
fort_print)(
const char* format, ...);
125#if !defined __inline__
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
ergo_real real
Definition test.cc:46
void(* DFTPropEvalMaster)(void)
Definition dft.h:119
EXTERN_C void dftpot1_(SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
Definition dft_common.cc:776
EXTERN_C void grid_set_tmpdir(const char *tmpdir)
Definition grid_reader.cc:124
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)
Definition dft_common.cc:277
void(* DFTPropEvalSlave)(real *work, int *lwork, const int *iprint)
Definition dft.h:120
EXTERN_C void dftpot0_(FirstDrv *ds, const real *weight, const FunDensProp *dp)
Definition dft_common.cc:766
#define EXTERN_C
Definition dft.h:45
int(* fort_print)(const char *format,...)
Definition dft_common.cc:180
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)
Functional library interface.
struct FunDensProp_ FunDensProp
Grid Generator interface.
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
A vector of first order derivatives with respect to two parameters: density rho and SQUARE of the gra...
Definition dft_common.h:60
Definition dft_common.h:70