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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 "matrix_typedefs.h" // definitions of matrix types and interval type (source)
#include "realtype.h" // definitions of types (utilities_basic)
#include "matrix_utilities.h"
#include "integral_matrix_wrappers.h"
#include "SizesAndBlocks.h"
#include "Matrix.h"
#include "Vector.h"
#include "MatrixSymmetric.h"
#include "MatrixTriangular.h"
#include "MatrixGeneral.h"
#include "VectorGeneral.h"
#include "output.h"
#include "files_dense.h"
#include "files_sparse.h"
#include <iostream>
#include <fstream>
#include <string.h>
#include "ErgoMatrix.h"
using namespace std;
typedef ergo_real real;
typedef symmMatrix MatrixType;
typedef ErgoMatrix<MatrixType> MatrixWrapperErgo;
typedef MatrixType::VectorType VectorType;
int print_matrix = 0;
int get_matrix_from_sparse(char *filename, MatrixType &X)
{
vector<int> I, J;
vector<ergo_real> val;
int N, M;
if(read_matrix_from_mtx(filename, I, J, val, N, M) == -1)
return -1;
assert(N==M);
/********** Initialization of SizesAndBlocks */
int size = N;
int nlevels = 5; //!!!
std::vector<int> blockSizes(nlevels);
blockSizes[nlevels - 1] = 1; // should always be one
for (int ind = nlevels - 2; ind >= 0; ind--)
blockSizes[ind] = blockSizes[ind + 1] * 10;
mat::SizesAndBlocks rows(blockSizes, size);
mat::SizesAndBlocks cols(blockSizes, size);
/********************************************/
X.resetSizesAndBlocks(rows,cols);
assert(X.get_nrows()*X.get_ncols() == N*N);
X.assign_from_sparse(I, J, val);
return 0;
}
void print_elements(MatrixType &X)
{
int sizeX = X.get_nrows();
cout << "rows of X = " << sizeX << endl;
std::vector<int> row(sizeX*sizeX);
std::vector<int> col(sizeX*sizeX);
std::vector<real> val(sizeX*sizeX);
X.get_all_values(row, col, val);
assert(row.size() == col.size());
std::vector<double> matrix(sizeX*sizeX);
for(int i = 0; i < (int)row.size(); ++i )
{
matrix[row[i]*sizeX + col[i]] = val[i];
matrix[col[i]*sizeX + row[i]] = val[i];
}
for (int i = 0; i < sizeX*sizeX; i++)
{
if(i%sizeX == 0 && i != 0) cout << endl;
cout << matrix[i]<< " ";
}
cout << endl;
}
int main(int argc, char *argv[])
try
{
if(argc != 2)
{
printf("Usage: %s filename\n", argv[0]);
return EXIT_FAILURE;
}
// READ THE MATRIX
char *filename = argv[1];
MatrixType M;
if( get_matrix_from_sparse(filename, M) == -1 )
{
printf("Cannot read matrix from the file %s...\n", filename);
return EXIT_FAILURE;
}
MatrixWrapperErgo A(M);
int num_eig = 1;
vector<real> eigVal(num_eig);
vector<VectorType> eigVec(num_eig);
real TOL = 1e-12;
bool use_vector_as_guess = false;
vector<int> num_iter(num_eig);
int maxit = 200;
printf("Starting Lanczos method...\n");
MatrixWrapperErgo::lanczos_method(A, eigVal, eigVec, num_eig, TOL, use_vector_as_guess, num_iter, maxit);
printf("Lanczos method finished...\n");
printf("Number of iterations (first) is %d\n", num_iter[0]);
return 0;
}
catch(std::exception &e)
{
std::cout << e.what() << std::endl;
}
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