ergo
lin_trans.h
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1/* Ergo, version 3.8, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU 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 * This program 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 General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
37#if !defined(_LIN_TRANS_H_)
38#define _LIN_TRANS_H_ 1
39
40#ifdef __cplusplus
41#define EXTERN_C extern "C"
42#else
43#define EXTERN_C
44#endif
45
47 const Molecule& mol,
48 const Dft::GridParams& gss,
49 const real *dens,
50 const real *vec, real* trans_vec, int nThreads);
52 const Molecule& mol,
53 const Dft::GridParams& gss,
54 const real *dens,
55 const real *vec, real* trans_vec);
56#endif
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_real real
Definition: test.cc:46
EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)
Definition: lin_trans.cc:344
EXTERN_C real dft_lin_respao(const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec, int nThreads)
dft_lin_respao performs the transformation of given transition density
Definition: lin_trans.cc:252
#define EXTERN_C
Definition: lin_trans.h:43
Definition: basisinfo.h:112
A structure describing the grid settings.
Definition: grid_params.h:59