/usr/include/libint/libint.h is in libint-dev 1.2.1-2.
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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 | /*
* Copyright (C) 1996-2017 Edward F. Valeev and Justin T. Fermann
*
* This file is part of Libint.
*
* Libint is free software: you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* Libint is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with Libint. If not, see <http://www.gnu.org/licenses/>.
*
*/
#ifndef _psi3_libint_h
#define _psi3_libint_h
/* Maximum angular momentum of functions in a basis set plus 1 */
#define REALTYPE double
#define LIBINT_MAX_AM 6
#define LIBINT_OPT_AM 4
typedef struct pdata{
REALTYPE F[21];
REALTYPE U[6][3];
REALTYPE twozeta_a;
REALTYPE twozeta_b;
REALTYPE twozeta_c;
REALTYPE twozeta_d;
REALTYPE oo2z;
REALTYPE oo2n;
REALTYPE oo2zn;
REALTYPE poz;
REALTYPE pon;
REALTYPE oo2p;
REALTYPE ss_r12_ss;
} prim_data;
typedef struct {
REALTYPE *int_stack;
prim_data *PrimQuartet;
REALTYPE AB[3];
REALTYPE CD[3];
REALTYPE *vrr_classes[11][11];
REALTYPE *vrr_stack;
} Libint_t;
#ifdef __cplusplus
extern "C" {
#endif
extern REALTYPE *(*build_eri[6][6][6][6])(Libint_t *, int);
void init_libint_base();
int init_libint(Libint_t *, int max_am, int max_num_prim_comb);
void free_libint(Libint_t *);
int libint_storage_required(int max_am, int max_num_prim_comb);
#ifdef __cplusplus
}
#endif
#endif
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