1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 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 
30 /** @file grid_matrix.h
31 
32     @brief Generic matrix interface. It is not optimized for speed.
33 
34     @author: Pawel Salek <em>responsible</em>
35 */
36 
37 #if !defined(_GRID_MATRIX_H_)
38 #define _GRID_MATRIX_H_ 1
39 
40 #include "sparse_matrix.h"
41 
42 namespace Dft {
43 
44   class Matrix {
45   public:
46     virtual ergo_real at(int row, int col) const = 0;
47     virtual bool isSparse() const = 0;
48     virtual const SparseMatrix* asSparse() const = 0;
49     virtual const ergo_real* asFull() const = 0;
~Matrix()50     virtual ~Matrix() {}
51   };
52 
53   class FullMatrix {
54   public:
55     ergo_real* mat;
56     int nbast;
57     bool owned;
FullMatrix(int nbast_)58   explicit FullMatrix(int nbast_)
59     : mat(new ergo_real[nbast_*nbast_]), nbast(nbast_), owned(true)
60       {
61         for(int i= nbast*nbast-1; i >=0; --i) mat[i] = 0.0;
62       }
FullMatrix(ergo_real * m,int nbast_)63   FullMatrix(ergo_real *m, int nbast_)
64     : mat(m), nbast(nbast_), owned(false)
65       {
66       }
67     /** ugly-hack constructor. Remove it! */
FullMatrix(const ergo_real * m,int nbast_)68   FullMatrix(const ergo_real *m, int nbast_)
69     : mat( (ergo_real*)(m)), nbast(nbast_), owned(false)
70       {
71       }
72 
~FullMatrix()73     ~FullMatrix() { if (owned && mat) delete []mat; }
add(int row,int col,ergo_real val)74     void add(int row, int col, ergo_real val)
75     {
76       mat[row + col*nbast] += val;
77     }
at(int row,int col)78     ergo_real at(int row, int col) const
79     {
80       return mat[row + col*nbast];
81     }
82   };
83 
84 }
85 
86 #endif /* _GRID_MATRIX_H_ */
87