ergo
xc_matrix.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
30 #if !defined(_XC_MATRIX_H_)
31 #define _XC_MATRIX_H_ 1
32 
33 #include "grid_reader.h"
34 
35 EXTERN_C real dft_get_xc_mt(int nElectrons, const real* dmat,
36  const BasisInfoStruct *bis, const Molecule *mol,
37  const Dft::GridParams& gss,
38  real* ksm, real* edfty);
40  const real* dmata, const real *dmatb,
41  const BasisInfoStruct *bis, const Molecule *mol,
42  const Dft::GridParams& gss,
43  real* xca, real *xcb, real* edfty);
44 
45 
46 #endif /* _XC_MATRIX_H_ */
const real * dmatb
Definition: xc_matrix.cc:523
const Dft::GridParams * gss
Definition: xc_matrix.cc:526
A structure describing the grid settings.
Definition: grid_params.h:49
Grid Generator interface.
const real * dmata
Definition: xc_matrix.cc:523
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:529
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
real edfty
Definition: xc_matrix.cc:528
const BasisInfoStruct * bis
Definition: xc_matrix.cc:524
const Molecule * mol
Definition: xc_matrix.cc:525
Definition: basisinfo.h:111
ergo_real real
Definition: cubature_rules.h:33
real * xca
Definition: xc_matrix.cc:527
real * xcb
Definition: xc_matrix.cc:527
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:43