LIBINT 2.9.0
GenericGaussDeriv.h
1/*
2 * Copyright (C) 2004-2024 Edward F. Valeev
3 *
4 * This file is part of Libint library.
5 *
6 * Libint library is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU Lesser General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * Libint library is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU Lesser General Public License for more details.
15 *
16 * You should have received a copy of the GNU Lesser General Public License
17 * along with Libint library. If not, see <http://www.gnu.org/licenses/>.
18 *
19 */
20
21#ifndef _libint2_src_lib_libint_genericgaussderiv_h_
22#define _libint2_src_lib_libint_genericgaussderiv_h_
23
24#include <libint2.h>
25#include <libint2/cgshell_ordering.h>
26#include <util_types.h>
27
28#include <cassert>
29#include <cstdlib>
30
31namespace libint2 {
32
37template <int L,
39 bool vectorize>
41 static void compute(
42 const Libint_t* inteval, LIBINT2_REALTYPE* target,
43 const LIBINT2_REALTYPE* src0, const LIBINT2_REALTYPE* src1,
44 unsigned int
45 highdim,
46 unsigned int
47 lowdim,
48 unsigned int dir,
49 const LIBINT2_REALTYPE (
50 &two_alpha)[LIBINT2_MAX_VECLEN]
52 );
53};
54
55}; // namespace libint2
56
57#endif // header guard
Defaults definitions for various parameters assumed by Libint.
Definition algebra.cc:24
builds ( ... d a / d r_dir ... ) src0 = ( ... a+1 ... ) src1 = ( ... a-1 ... )
Definition GenericGaussDeriv.h:40
static void compute(const Libint_t *inteval, LIBINT2_REALTYPE *target, const LIBINT2_REALTYPE *src0, const LIBINT2_REALTYPE *src1, unsigned int highdim, unsigned int lowdim, unsigned int dir, const LIBINT2_REALTYPE(&two_alpha)[LIBINT2_MAX_VECLEN])
builds ( ... d a / d r_dir ... ) src0 = ( ... a+1 ... ) src1 = ( ... a-1 ... )
Definition GenericGaussDeriv.impl.h:35