/usr/include/libr12/libr12.h is in libint-dev 1.1.6-2+b1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | #ifndef _psi3_libr12_h
#define _psi3_libr12_h
#include <libint/libint.h>
/* Maximum angular momentum of functions in a basis set plus 1 */
#define LIBR12_MAX_AM 5
#define LIBR12_OPT_AM 4
#define NUM_TE_TYPES 4
typedef struct {
REALTYPE AB[3];
REALTYPE CD[3];
REALTYPE AC[3];
REALTYPE ABdotAC, CDdotCA;
} contr_data;
typedef struct {
REALTYPE *int_stack;
prim_data *PrimQuartet;
contr_data ShellQuartet;
REALTYPE *te_ptr[NUM_TE_TYPES];
REALTYPE *t1vrr_classes[9][9];
REALTYPE *t2vrr_classes[9][9];
REALTYPE *rvrr_classes[9][9];
REALTYPE *gvrr_classes[10][10];
REALTYPE *r12vrr_stack;
} Libr12_t;
#ifdef __cplusplus
extern "C" {
#endif
extern void (*build_r12_gr[5][5][5][5])(Libr12_t *, int);
extern void (*build_r12_grt[5][5][5][5])(Libr12_t *, int);
void init_libr12_base();
int init_libr12(Libr12_t *, int max_am, int max_num_prim_quartets);
void free_libr12(Libr12_t *);
int libr12_storage_required(int max_am, int max_num_prim_quartets);
#ifdef __cplusplus
}
#endif
#endif
|