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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 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:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file diis_general.h
@brief General DIISManager class that can be used as a base class
in implementations of direct inversion in the iterative subspace
(DIIS) for restricted and unrestricted cases.
@author: Elias Rudberg <em>responsible</em>.
*/
#ifndef DIIS_GENERAL_HEADER
#define DIIS_GENERAL_HEADER
#include "matrix_typedefs.h"
#include "realtype.h"
class DIISManager
{
public:
int Initialize(int noOfIters);
int GetNoOfIters();
private:
protected:
DIISManager();
virtual ~DIISManager();
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix & E1,
const normalMatrix & E2);
symmMatrix** F_list[2];
normalMatrix** E_list[2];
int RemoveOldestIteration();
int MaxNoOfIters;
int MatrixDimension;
int IterCount;
ergo_real* B;
};
#endif
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