ergo
matrix_algebra.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 
28 #include "realtype.h"
29 
30 #ifdef __cplusplus
31 #define EXTERN_C extern "C"
32 #else
33 #define EXTERN_C
34 #endif
35 
40  const ergo_real* Aa,
41  const ergo_real* Ab,
42  ergo_real* A2);
43 EXTERN_C void multiply_matrices_general (int An1, int An2, int Bn1, int Bn2, const ergo_real* A, const ergo_real* B, ergo_real* AB);
44 EXTERN_C void multiply_matrices_general_T_1(int An1, int An2, int Bn1, int Bn2, const ergo_real* A, const ergo_real* B, ergo_real* AB);
45 EXTERN_C void multiply_matrices_general_T_2(int An1, int An2, int Bn1, int Bn2, const ergo_real* A, const ergo_real* B, ergo_real* AB);
47 
#define A
double ergo_real
Definition: realtype.h:53
EXTERN_C void multiply_matrices_general_T_1(int An1, int An2, int Bn1, int Bn2, const ergo_real *A, const ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:104
EXTERN_C void multiply_matrices_general_T_2(int An1, int An2, int Bn1, int Bn2, const ergo_real *A, const ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:124
EXTERN_C void multiply2matricesSymmResult(int n, ergo_real *A, ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:194
EXTERN_C void multiply3matrices(int n, ergo_real *A, ergo_real *B, ergo_real *C, ergo_real *ABC)
Definition: matrix_algebra.cc:228
EXTERN_C void multiply2matrices(int n, ergo_real *A, ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:142
#define EXTERN_C
Definition: matrix_algebra.h:33
EXTERN_C void multiply2matricesSymm(int n, ergo_real *A, ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:180
EXTERN_C void computeSquareOfSymmetricMatrix(int n, const ergo_real *Aa, const ergo_real *Ab, ergo_real *A2)
Definition: matrix_algebra.cc:212
#define B
EXTERN_C void multiply_matrices_general(int An1, int An2, int Bn1, int Bn2, const ergo_real *A, const ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:58