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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>.
*/
/** @file Perturb_Test.cc Test of the denaity matrix perturbation iterations
*
* Copyright(c) Emanuel Rubensson 2008
*
* @author Emanuel Rubensson @a responsible @a author
* @date June 2008
*
*/
#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 "Perturbation.h"
template<typename Treal>
class expRule {
public:
Treal set(int const row, int const col) {
return (rand() / (Treal)RAND_MAX) *
template_blas_exp(-(template_blas_fabs(Treal(row)-Treal(col))));
}
};
template<typename Treal>
class setFromFullRule {
public:
Treal* fMat;
int const n;
setFromFullRule(Treal* fullMat, int const n_in) :fMat(fullMat), n(n_in) {}
Treal set(int const row, int const col) {
return fMat[row + col*n];
}
};
template<typename real>
int mainFun(int argc,char* argv[]) {
// using namespace mat;
try {
typedef mat::Matrix<real, real> Mat_1;
typedef mat::Matrix<real, Mat_1> Mat_2;
typedef mat::Matrix<real, Mat_2> Mat_3;
// typedef mat::Vector<real, real > Vec_1;
// typedef mat::Vector<real, Vec_1> Vec_2;
// typedef mat::Vector<real, Vec_2> Vec_3;
typedef Mat_3 matri;
// typedef Vec_3 vect;
typedef mat::MatrixSymmetric<real, matri> symmMatrix;
// typedef mat::MatrixGeneral<real, matri> generalMatrix;
// typedef mat::VectorGeneral<real, vect> generalVector;
#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
/********** Initialization of SizesAndBlocks */
int size = 7; /* Use weird size to find more bugs. */
int nlevels = 3;
std::vector<int> blockSizes(nlevels);
blockSizes[nlevels - 1] = 1;
#if 1
blockSizes[nlevels - 2] = 1;
blockSizes[nlevels - 3] = 5;
#else
for (int ind = nlevels - 2; ind >= 0; ind--)
blockSizes[ind] = blockSizes[ind + 1] * 10;
#endif
mat::SizesAndBlocks rows(blockSizes, size);
mat::SizesAndBlocks cols(blockSizes, size);
real fullMat[]={5.8009e-01, 2.3252e-01, 8.0704e-02, 5.4284e-03, 1.1523e-02, 1.0574e-03, 1.3265e-03, 2.3252e-01, 6.5275e-01, 1.2204e-01, 6.4472e-02, 2.7865e-02, 2.3571e-03, 1.4737e-03, 8.0704e-02, 1.2204e-01, 1.9027e-01, 1.0961e-01, 1.1393e-01, 2.9060e-02, 4.1039e-04, 5.4284e-03, 6.4472e-02, 1.0961e-01, 7.0819e-01, 4.5117e-02, 8.3039e-02, 4.0969e-02, 1.1523e-02, 2.7865e-02, 1.1393e-01, 4.5117e-02, 1.0802e-01, 1.2922e-01, 8.2088e-02, 1.0574e-03, 2.3571e-03, 2.9060e-02, 8.3039e-02, 1.2922e-01, 9.3466e-01, 3.1171e-01, 1.3265e-03, 1.4737e-03, 4.1039e-04, 4.0969e-02, 8.2088e-02, 3.1171e-01, 5.4863e-01};
/* Eigs = 0.010467 0.209761 0.375634 0.377040 0.683334 0.905561 1.160811 */
mat::Interval<real> gap (0.4, 0.6);
mat::Interval<real> allEigs (0.0 , 1.2);
symmMatrix* syA = new symmMatrix;
syA->resetSizesAndBlocks(rows,cols);
setFromFullRule<real> sr(fullMat, size);
syA->setElementsByRule(sr);
std::cout<<"Norm of syA = "<<syA->eucl(1e-7)<<std::endl;
symmMatrix* syB = new symmMatrix;
syB->resetSizesAndBlocks(rows,cols);
syB->random();
(*syB) *= real(1e-3);
std::cout<<"Norm of syB = "<<syB->eucl(1e-7)<<std::endl;
std::vector<symmMatrix*> F;
std::vector<symmMatrix*> D;
F.push_back(syA);
F.push_back(syB);
// real deltaMax = 0.1;
// real errorTol = 1e-8;
// real errorTol = 1e-25; // TRY THIS!!
#if 0
per::Perturbation<real, symmMatrix, generalVector>
perturbObject(F, D, gap, allEigs, deltaMax, errorTol, mat::euclNorm, myVector);
perturbObject.perturb();
std::vector<real> idemErrors;
perturbObject.checkIdempotencies(idemErrors);
for (unsigned int ind = 0; ind < idemErrors.size();++ind)
std::cout<<"idemErrors["<<ind<<"] = "<<idemErrors[ind]<<std::endl;
std::vector<real> commErrors;
generalMatrix dummyMat;
perturbObject.checkCommutators(commErrors,dummyMat);
for (unsigned int ind = 0; ind < commErrors.size();++ind)
std::cout<<"commErrors["<<ind<<"] = "<<commErrors[ind]<<std::endl;
real subsError;
perturbObject.checkMaxSubspaceError(subsError);
std::cout<<"subsError = "<<subsError<<" errorTol = "<<errorTol<<std::endl;
#endif
} /* end try */
catch (mat::Failure e) {
std::cout << "Failure caught: "<<e.what() << std::endl;
std::exit(1);
}
catch (std::exception e) {
std::cout << "Exception caught: "<<e.what() << std::endl;
std::exit(1);
}
return 0;
} /*end mainFun */
int main(int argc,char* argv[]){
std::cout<<"=========================================================\n"
<<"Testing density matrix perturbation with double precision:\n"
<<"=========================================================\n";
if (!mainFun<double>(argc,argv)) {
std::cout
<<"Perturbation tests with double precision completed successfully!"
<<std::endl<<std::endl;
}
#if 0
std::cout<<"=========================================================\n"
<<"Testing density matrix perturbation with single precision:\n"
<<"=========================================================\n";
if (!mainFun<float>(argc,argv))
std::cout
<<"Perturbation tests with single precision completed successfully!"
<<std::endl<<std::endl;
#endif
std::exit(0);
};
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