ergo
lin_trans.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 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
A structure describing the grid settings.
Definition: grid_params.h:59
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_real real
Definition: test.cc:46
#define EXTERN_C
Definition: lin_trans.h:43
Definition: basisinfo.h:112
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
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