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Davidson.h
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Davidson.h
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#ifndef DAVIDSON_H
#define DAVIDSON_H
#include <stdlib.h>
#include <string.h>
#include <vector>
#include <iostream>
#include <stdio.h>
#include <armadillo>
using namespace arma;
using namespace std;
class Davidson
{
/** \brief
Davidson solver
**/
private:
//mat _V; ///< subspace vectors
//mat _K; ///< subspace vectors
size_t _dim; ///< dimension of CI space
int _iter; ///< current iteration
int _n_roots; ///< number of roots sought
double _thresh; ///< thresh
int _max_iter; ///< max iterations
mat _sigma; ///< sigma vectors
string _A_diag_file; ///< vector of diagonal for preconditioner filename
string _sigma_file_curr; ///< sigma vector filename
string _sigma_file_save; ///< sigma vector filename
string _subspace_file_curr; ///< subspace vector filename
string _subspace_file_save; ///< subspace vector filename
string _scr_dir;
size_t _subspace_size; ///< Number of current subspace vectors
vec _res_vals; ///< current residual values
vec _ritz_vals; ///< current ritz values
int _do_preconditioner;
void precondition(vec& Hd, vec& r, double& l);
void precondition(vec& Hd, mat& R, vec& l);
public:
Davidson(const size_t& dim, const int& n_roots, const string& scr);
// functions
/// Initialize subspace vectors with random values and orthogonalize
void rand_init();
/// Set scratch file directory
void set_scr_dir(const string& f){_scr_dir = f;};
/// Set convergence threshhold for norm of residual
void set_thresh(const double&e){_thresh = e;};
/// Set max number of iterations
void set_max_iter(const int& m){_max_iter = m;};
/// form matrix in krylov subspace and get updated values
void iterate();
/// turn-on preconditioning
void turn_on_preconditioner(){_do_preconditioner = 1;};
/// turn-off preconditioning
void turn_off_preconditioner(){_do_preconditioner = 0;};
///// Set sigma vector
//void set_sigma(mat s){_sigma = s;};
/// Print current iteration's info
void print_iteration();
// access
/// get current subspace vectors file
string& subspace_file_curr() {return _subspace_file_curr;};
/// get current sigma vectors file
string& sigma_file_curr() {return _sigma_file_curr;};
/// get filename for vector of matrix diagonal
string& A_diag_file() {return _A_diag_file;};
/// get max iterations
int max_iter() {return _max_iter;};
/// get current iteration
int iter() {return _iter;};
/// get number of roots sought
int n_roots() {return _n_roots;};
/// get dimension of CI space
size_t dim() {return _dim;};
/// Check for convergence
int converged();
};
#endif