ergo
matrix_utilities_gao.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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 
28 #ifndef MATRIX_UTILITIES_GAO_HEADER
29 #define MATRIX_UTILITIES_GAO_HEADER
30 
31 #include "matrix_typedefs.h"
32 #include "basisinfo.h"
33 
34 void write_CSR_matrix(int n,
35  const symmMatrix & A,
36  const char* fileName,
37  ergo_real threshold,
38  std::vector<int> const & inversePermutationHML);
39 
40 #endif
#define A
double ergo_real
Definition: realtype.h:53
Header file with typedefs for matrix and vector types.
void write_CSR_matrix(int n, const symmMatrix &A, const char *fileName, ergo_real threshold, std::vector< int > const &inversePermutationHML)
Definition: matrix_utilities_gao.cc:58
Symmetric matrix.
Definition: MatrixBase.h:49