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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 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.cc
@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>.
*/
#include <unistd.h>
#include "diis_general.h"
#include "utilities.h"
#include "output.h"
#include "memorymanag.h"
DIISManager::DIISManager()
{
MaxNoOfIters = 0;
IterCount = 0;
B = NULL;
for(int i = 0; i < 2; i++)
{
F_list[i] = NULL;
E_list[i] = NULL;
}
}
DIISManager::~DIISManager()
{
for(int i = 0; i < 2; i++) {
if(F_list[i])
delete []F_list[i];
if(E_list[i])
delete []E_list[i];
}
if(B)
delete []B;
}
int DIISManager::GetNoOfIters()
{
return IterCount;
}
typedef symmMatrix* symmMatrixPtr;
typedef normalMatrix* normalMatrixPtr;
int DIISManager::Initialize(int noOfIters)
{
if(noOfIters <= 0)
{
do_output(LOG_CAT_ERROR, LOG_AREA_SCF, "error in DIISManager::Initialize: noOfIters = %i", noOfIters);
return -1;
}
MaxNoOfIters = noOfIters;
if(noOfIters <= 0)
return -1;
B = new ergo_real[(MaxNoOfIters+1)*(MaxNoOfIters+1)];
// Initially, B is a 1*1 matrix, whose only matrix element should be zero.
B[0] = 0;
// Set up lists of matrix pointers
for(int i = 0; i < 2; i++)
{
F_list[i] = new symmMatrixPtr[noOfIters];
E_list[i] = new normalMatrixPtr[noOfIters];
int j;
for(j = 0; j < noOfIters; j++)
{
F_list[i][j] = NULL;
E_list[i][j] = NULL;
}
}
return 0;
}
ergo_real DIISManager::DoScalarProductOfErrorMatrices(const normalMatrix & E1,
const normalMatrix & E2)
{
return normalMatrix::trace_ab(E1, E2);
}
int DIISManager::RemoveOldestIteration()
{
int dimB = IterCount + 1;
int dimBnew = IterCount;
ergo_real* Bnew = new ergo_real[dimBnew*dimBnew];
int i, j;
for(i = 0; i < dimBnew; i++)
for(j = 0; j < dimBnew; j++)
{
if(i == 0 || j == 0)
Bnew[i*dimBnew+j] = B[i*dimB+j];
else
Bnew[i*dimBnew+j] = B[(i+1)*dimB+(j+1)];
}
memcpy(B, Bnew, dimBnew*dimBnew*sizeof(ergo_real));
delete [] Bnew;
IterCount--;
return 0; /* success */
}
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