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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>.
*/
#include <fstream> /* For ifstream */
#include <iomanip> /* For setprecision in fstream */
#include <iostream>
#include <cmath>
#include <stdio.h> /* For FILE */
#include "SizesAndBlocks.h"
#include "Matrix.h"
#include "Vector.h"
#include "MatrixSymmetric.h"
#include "MatrixTriangular.h"
#include "MatrixGeneral.h"
#include "VectorGeneral.h"
#include "mat_gblas.h"
#include "Lanczos.h"
#include "LanczosSeveralLargestEig.h"
using namespace mat;
typedef double real;
// define matrix and vector hierarchy
typedef Matrix<real, real> Mat_1;
typedef Matrix<real, Mat_1> Mat_2;
typedef Matrix<real, Mat_2> Mat_3;
typedef Vector<real, real > Vec_1;
typedef Vector<real, Vec_1> Vec_2;
typedef Vector<real, Vec_2> Vec_3;
typedef Mat_3 matri;
typedef Vec_3 vect;
typedef MatrixSymmetric<real, matri> symmMatrix;
typedef MatrixTriangular<real, matri> triangMatrix;
typedef MatrixGeneral<real, matri> normalMatrix;
typedef VectorGeneral<real, vect> normalVector;
int main()
{
#ifdef _OPENMP
int defThreads;
const char *env = getenv("OMP_NUM_THREADS");
if ( !(env && (defThreads=atoi(env)) > 0) ) {
defThreads = 1;
}
mat::Params::setNProcs(defThreads);
mat::Params::setMatrixParallelLevel(2);
std::cout<<"OpenMP is used, number of threads set to "
<<mat::Params::getNProcs()<<". Matrix parallel level: "
<<mat::Params::getMatrixParallelLevel()<<"."<<std::endl;
#endif
try
{
typedef arn::LanczosSeveralLargestEig<real, symmMatrix, normalVector> myLanczosType;
real epsilon = template_blas_sqrt(mat::getRelPrecision<real>());
/********** Initialization of SizesAndBlocks */
int size = 51; /* Use weird size to find more bugs. */
int nlevels = 3;
std::vector<int> blockSizes(nlevels);
blockSizes[nlevels - 1] = 1; // should always be one
#if 1
blockSizes[nlevels - 2] = 1; // lowest level blocksize
blockSizes[nlevels - 3] = 5;
#else
for (int ind = nlevels - 2; ind >= 0; ind--)
blockSizes[ind] = blockSizes[ind + 1] * 10;
#endif
std::cout << "Running tests with blocksize vector: ";
for (int ind = 0; ind < nlevels; ind++)
std::cout << blockSizes[ind] << " ";
std::cout << std::endl;
SizesAndBlocks rows(blockSizes, size);
SizesAndBlocks cols(blockSizes, size);
real ONEreal = 1.0;
symmMatrix syA;
syA.resetSizesAndBlocks(rows,cols);
syA.randomZeroStructure(0.3);
//syA.random();
// std::vector<int> rowsA;
// std::vector<int> colsA;
// std::vector<real> valsA;
// syA.get_all_values(rowsA, colsA, valsA);
// std::cout << "Matrix:" << std::endl;
// std::cout << rowsA.size() << std::endl;
// for(int i = 0; i < rowsA.size(); ++i)
// std::cout << rowsA[i] << " " << colsA[i] << " " << valsA[i] << std::endl;
normalVector x;
x.resetSizesAndBlocks(rows);
x.rand();
int maxit = 400;
myLanczosType lan(syA, x, 5, maxit);
real lanEpsilon = epsilon * 1e-1;
lan.setAbsTol( lanEpsilon );
lan.run();
normalVector eigVec;
real eigVal;
real accuracy;
lan.get_ith_eigenpair(1, eigVal, eigVec, accuracy);
normalVector resVec(eigVec); // residual
resVec *= eigVal;
resVec += -ONEreal * syA * eigVec;
std::cout<<"\nLanczos several largest magnitude test : \n"
<< "FIRST EIGENPAIR: \n"
<< "Eigenvalue: " << std::setprecision(12) << eigVal <<std::setw(15)
<<"\n Requested accuracy: "
<<std::setprecision(10)<<std::setw(15)
<<lanEpsilon
<<"\n Indicated Error: "
<<std::setprecision(10)<<std::setw(15)
<<accuracy
<<"\n Residual: "
<<std::setprecision(10)<<std::setw(15)
<<resVec.eucl() << std::endl;
if (accuracy < lanEpsilon &&
(resVec.eucl() < accuracy ||
resVec.eucl() < mat::getRelPrecision<real>() * 100))
std::cout<<" OK" <<std::endl;
else {
std::cout<<" ERROR" <<std::endl;
std::exit(1);
}
lan.get_ith_eigenpair(2, eigVal, eigVec, accuracy);
resVec = eigVec; // residual
resVec *= eigVal;
resVec += -ONEreal * syA * eigVec;
std::cout<< "SECOND EIGENPAIR: \n"
<< "Eigenvalue: " << std::setprecision(12) << eigVal <<std::setw(15)
<<"\n Requested accuracy: "
<<std::setprecision(10)<<std::setw(15)
<<lanEpsilon
<<"\n Indicated Error: "
<<std::setprecision(10)<<std::setw(15)
<<accuracy
<<"\n Residual: "
<<std::setprecision(10)<<std::setw(15)
<<resVec.eucl() << std::endl;
if (accuracy < lanEpsilon &&
(resVec.eucl() < accuracy ||
resVec.eucl() < mat::getRelPrecision<real>() * 100))
std::cout<<" OK" <<std::endl;
else {
std::cout<<" ERROR" <<std::endl;
std::exit(1);
}
lan.get_ith_eigenpair(5, eigVal, eigVec, accuracy);
resVec = eigVec; // residual
resVec *= eigVal;
resVec += -ONEreal * syA * eigVec;
std::cout<< "FIFTH EIGENPAIR: \n"
<< "Eigenvalue: " << std::setprecision(12) << eigVal <<std::setw(15)
<<"\n Requested accuracy: "
<<std::setprecision(10)<<std::setw(15)
<<lanEpsilon
<<"\n Indicated Error: "
<<std::setprecision(10)<<std::setw(15)
<<accuracy
<<"\n Residual: "
<<std::setprecision(10)<<std::setw(15)
<<resVec.eucl() << std::endl;
if (accuracy < lanEpsilon &&
(resVec.eucl() < accuracy ||
resVec.eucl() < mat::getRelPrecision<real>() * 100))
std::cout<<" OK" <<std::endl;
else {
std::cout<<" ERROR" <<std::endl;
std::exit(1);
}
}
catch (std::exception & e) {
std::cout << "Exception caught: "<<e.what() << std::endl;
std::exit(1);
}
return 0;
}
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