/usr/include/libderiv/libderiv.h is in libint-dev 1.1.5-2.
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 | #ifndef _psi3_libderiv_h
#define _psi3_libderiv_h
#include <libint/libint.h>
/* Maximum angular momentum of functions in a basis set plus 1 */
#define LIBDERIV_MAX_AM1 5
#define LIBDERIV_MAX_AM12 4
#ifdef DERIV_LVL
#undef DERIV_LVL
#endif
#define DERIV_LVL 2
typedef struct {
double *int_stack;
prim_data *PrimQuartet;
double *zero_stack;
double *ABCD[12+144];
double AB[3];
double CD[3];
double *deriv_classes[9][9][12];
double *deriv2_classes[9][9][144];
double *dvrr_classes[9][9];
double *dvrr_stack;
} Libderiv_t;
#ifdef __cplusplus
extern "C" {
#endif
extern void (*build_deriv1_eri[5][5][5][5])(Libderiv_t *, int);
extern void (*build_deriv12_eri[4][4][4][4])(Libderiv_t *, int);
void init_libderiv_base();
int init_libderiv1(Libderiv_t *, int max_am, int max_num_prim_quartets, int max_cart_class_size);
int init_libderiv12(Libderiv_t *, int max_am, int max_num_prim_quartets, int max_cart_class_size);
void free_libderiv(Libderiv_t *);
int libderiv1_storage_required(int max_am, int max_num_prim_quartets, int max_cart_class_size);
int libderiv12_storage_required(int max_am, int max_num_prim_quartets, int max_cart_class_size);
#ifdef __cplusplus
}
#endif
#endif
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