ergo
grid_matrix.h
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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 #if !defined(_GRID_MATRIX_H_)
00028 #define _GRID_MATRIX_H_ 1
00029 
00030 #include "sparse_matrix.h"
00031 
00032 namespace Dft {
00035   class Matrix {
00036   public:
00037     virtual ergo_real at(int row, int col) const = 0;
00038     virtual bool isSparse() const = 0;
00039     virtual const SparseMatrix* asSparse() const = 0;
00040     virtual const ergo_real* asFull() const = 0;
00041     virtual ~Matrix() {}
00042   };
00043 
00044   class FullMatrix {
00045   public:
00046     ergo_real* mat;
00047     int nbast;
00048     bool owned;
00049   explicit FullMatrix(int nbast_)
00050     : mat(new ergo_real[nbast_*nbast_]), nbast(nbast_), owned(true)
00051       {
00052         for(int i= nbast*nbast-1; i >=0; --i) mat[i] = 0.0;
00053       }
00054   FullMatrix(ergo_real *m, int nbast_)
00055     : mat(m), nbast(nbast_), owned(false)
00056       {
00057       }
00059   FullMatrix(const ergo_real *m, int nbast_)
00060     : mat( (ergo_real*)(m)), nbast(nbast_), owned(false)
00061       {
00062       }
00063 
00064     ~FullMatrix() { if (owned && mat) delete []mat; }
00065     void add(int row, int col, ergo_real val)
00066     { 
00067       mat[row + col*nbast] += val;
00068     }
00069     ergo_real at(int row, int col) const
00070     {
00071       return mat[row + col*nbast];
00072     }
00073   };
00074 
00075 };
00076 
00077 #endif /* _GRID_MATRIX_H_ */