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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#if !defined(_GRID_MATRIX_H_)
#define _GRID_MATRIX_H_ 1
#include "sparse_matrix.h"
namespace Dft {
/** Generic matrix interface. It is not optimized for speed. */
class Matrix {
public:
virtual ergo_real at(int row, int col) const = 0;
virtual bool isSparse() const = 0;
virtual const SparseMatrix* asSparse() const = 0;
virtual const ergo_real* asFull() const = 0;
virtual ~Matrix() {}
};
class FullMatrix {
public:
ergo_real* mat;
int nbast;
bool owned;
explicit FullMatrix(int nbast_)
: mat(new ergo_real[nbast_*nbast_]), nbast(nbast_), owned(true)
{
for(int i= nbast*nbast-1; i >=0; --i) mat[i] = 0.0;
}
FullMatrix(ergo_real *m, int nbast_)
: mat(m), nbast(nbast_), owned(false)
{
}
/** ugly-hack constructor. Remove it! */
FullMatrix(const ergo_real *m, int nbast_)
: mat( (ergo_real*)(m)), nbast(nbast_), owned(false)
{
}
~FullMatrix() { if (owned && mat) delete []mat; }
void add(int row, int col, ergo_real val)
{
mat[row + col*nbast] += val;
}
ergo_real at(int row, int col) const
{
return mat[row + col*nbast];
}
};
};
#endif /* _GRID_MATRIX_H_ */
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