/usr/include/libint2/GenericGaussDeriv.h is in libint2-dev 2.3.0~beta3-2.
This file is owned by root:root, with mode 0o644.
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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 | /*
* This file is a part of Libint.
* Copyright (C) 2004-2014 Edward F. Valeev
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU Library General Public License, version 2,
* as published by the Free Software Foundation.
*
* This program 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 General Public License for more details.
*
* You should have received a copy of the GNU Library General Public License
* along with this program. If not, see http://www.gnu.org/licenses/.
*
*/
#ifndef _libint2_src_lib_libint_genericgaussderiv_h_
#define _libint2_src_lib_libint_genericgaussderiv_h_
#include <cstdlib>
#include <cassert>
#include <libint2.h>
#include <util_types.h>
#include <libint2/cgshell_ordering.h>
namespace libint2 {
/** builds ( ... d a / d r_dir ... )
src0 = ( ... a+1 ... )
src1 = ( ... a-1 ... )
**/
template <int L, //!< the angular momentum of this shell (i.e. the shell being differentiated)
bool vectorize> struct GenericGaussDeriv {
static void compute(const Libint_t* inteval,
LIBINT2_REALTYPE* target,
const LIBINT2_REALTYPE* src0,
const LIBINT2_REALTYPE* src1,
unsigned int highdim, //!< number of functions more significant than this shell
unsigned int lowdim, //!< number of functions less significant than this shell
unsigned int dir, //!< Cartesian direction of the derivative (0, 1, 2)
const LIBINT2_REALTYPE (&two_alpha)[LIBINT2_MAX_VECLEN] //!< The gaussian exponent of the function being differentiated)
);
};
}; // namespace libint2
#endif // header guard
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