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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 mat_acc_extrapolate.h
@brief Functionality for performing a scan testing different
threshold values for some kind of matrix computation. Can be used
for accuracy scans of e.g. Coulomb of HF exchange matrix
evaluation.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef ERGO_MAT_ACC_EXTRAPOLATE_HEADER
#define ERGO_MAT_ACC_EXTRAPOLATE_HEADER
#include <vector>
#include "matrix_utilities.h"
template<class Treal, class Tworker>
class MatAccInvestigator
{
public:
explicit MatAccInvestigator(mat::SizesAndBlocks const & matrix_size_block_info_);
void Scan(const Tworker & worker,
Treal firstParam,
Treal stepFactor,
int nSteps);
void GetScanResult(Treal* threshList_,
Treal* errorList_frob_,
Treal* errorList_eucl_,
Treal* errorList_maxe_,
Treal* timeList_);
private:
mat::SizesAndBlocks matrix_size_block_info;
int nScanSteps;
Treal baseThresh;
std::vector<Treal> threshList;
std::vector<Treal> errorList_frob; // Frobenius norm
std::vector<Treal> errorList_eucl; // Euclidean norm
std::vector<Treal> errorList_maxe; // Max element norm
std::vector<Treal> timeList;
};
template<class Treal, class Tworker>
MatAccInvestigator<Treal, Tworker>::MatAccInvestigator(mat::SizesAndBlocks const & matrix_size_block_info_)
: matrix_size_block_info(matrix_size_block_info_)
{}
template<class Treal, class Tworker>
void MatAccInvestigator<Treal, Tworker>
::Scan(const Tworker & worker,
Treal firstParam,
Treal stepFactor,
int nSteps)
{
nScanSteps = nSteps;
baseThresh = firstParam;
threshList.resize(nSteps);
errorList_frob.resize(nSteps);
errorList_eucl.resize(nSteps);
errorList_maxe.resize(nSteps);
timeList.resize(nSteps);
// Prepare matrix objects
symmMatrix accurateMatrix;
accurateMatrix.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
symmMatrix otherMatrix;
otherMatrix.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
symmMatrix errorMatrix;
errorMatrix.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
// Compute "accurate" matrix
worker.ComputeMatrix(firstParam, accurateMatrix);
// Compute other matrices and compare them to "accurate" matrix
Treal currParam = firstParam;
for(int i = 0; i < nSteps; i++)
{
currParam *= stepFactor;
time_t startTime, endTime;
time(&startTime);
worker.ComputeMatrix(currParam, otherMatrix);
time(&endTime);
timeList[i] = endTime - startTime;
threshList[i] = currParam;
// Compute error matrix
errorMatrix = otherMatrix;
errorMatrix += (ergo_real)(-1) * accurateMatrix;
// Compute different norms of error matrix
// Frobenius norm
errorList_frob[i] = errorMatrix.frob();
// Euclidean norm
Treal euclAcc = 1e-11;
errorList_eucl[i] = errorMatrix.eucl(euclAcc);
// Max element norm
errorList_maxe[i] = compute_maxabs_sparse(errorMatrix);
}
}
template<class Treal, class Tworker>
void MatAccInvestigator<Treal, Tworker>
::GetScanResult(Treal* threshList_,
Treal* errorList_frob_,
Treal* errorList_eucl_,
Treal* errorList_maxe_,
Treal* timeList_)
{
for(int i = 0; i < nScanSteps; i++)
{
threshList_[i] = threshList[i];
errorList_frob_[i] = errorList_frob[i];
errorList_eucl_[i] = errorList_eucl[i];
errorList_maxe_[i] = errorList_maxe[i];
timeList_ [i] = timeList [i];
}
}
#endif
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