ergo
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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 * KohnâSham 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_ */