ergo
xc_matrix.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 
32 #if !defined(_XC_MATRIX_H_)
33 #define _XC_MATRIX_H_ 1
34 
35 #include "grid_reader.h"
36 
37 EXTERN_C real dft_get_xc_mt(int nElectrons, const real* dmat,
38  const BasisInfoStruct *bis, const Molecule *mol,
39  const Dft::GridParams& gss,
40  real* ksm, real* edfty);
42  const real* dmata, const real *dmatb,
43  const BasisInfoStruct *bis, const Molecule *mol,
44  const Dft::GridParams& gss,
45  real* xca, real *xcb, real* edfty);
46 
47 
48 #endif /* _XC_MATRIX_H_ */
const real * dmatb
Definition: xc_matrix.cc:520
const Dft::GridParams * gss
Definition: xc_matrix.cc:523
A structure describing the grid settings.
Definition: grid_params.h:59
Grid Generator interface.
const real * dmata
Definition: xc_matrix.cc:520
EXTERN_C real dft_get_xc_mt(int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty)
int nElectrons
Definition: xc_matrix.cc:526
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
real edfty
Definition: xc_matrix.cc:525
const BasisInfoStruct * bis
Definition: xc_matrix.cc:521
ergo_real real
Definition: test.cc:46
const Molecule * mol
Definition: xc_matrix.cc:522
Definition: basisinfo.h:112
real * xca
Definition: xc_matrix.cc:524
real * xcb
Definition: xc_matrix.cc:524
EXTERN_C real dft_get_uxc_mt(int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty)
#define EXTERN_C
Definition: dft.h:45