UnitaryMatrix.h

Go to the documentation of this file.

// CIFlow is a very flexible configuration interaction program
// Copyright (C) 2014 Mario Van Raemdonck <mario.vanraemdonck@UGent.be>
//
// This file is part of CIFlow.
//
// CIFlow is private software; developed by Mario Van Raemdonck
// a member of the Ghent Quantum Chemistry Group (Ghent University).
// See also : http://www.quantum.ugent.be
//
// At this moment CIFlow is not yet distributed.
// However this might change in the future in the hope that
// it will be useful to someone.
//
// For now you have to ask the main author for permission.
//
//--
#ifndef _UnitaryMatrix_H
#define _UnitaryMatrix_H

#include <memory>
#include <vector>
#include "OptIndex.h" //For optindex (should put this in a separate file)

namespace simanneal {

class UnitaryMatrix
{
    public:
      

        UnitaryMatrix(const OptIndex&);

        UnitaryMatrix(const UnitaryMatrix & unit);

        UnitaryMatrix(UnitaryMatrix && unit);

        virtual ~UnitaryMatrix() = default;

        UnitaryMatrix& operator=(const UnitaryMatrix &unit);

        UnitaryMatrix& operator=(UnitaryMatrix &&unit);
        

        unsigned int getNumVariablesX() const;
        

        int getFirstIndex(const int linearindex) const;
        

        int getSecondIndex(const int linearindex) const;
        

        double * getBlock(const int irrep) const;
        

        void copyXsolutionBack(double * vector);
        

        void updateUnitary(double * workmem1, double * workmem2, double * vector , const bool multiply);
        

        void rotate_active_space_vectors(double * eigenvecs, double * work);
        

        void CheckDeviationFromUnitary(double * work) const;
        
        void saveU(std::string savename) const;
        
        void loadU(std::string loadname);
        
        void deleteStoredUnitary(std::string name) const;

        void jacobi_rotation(int irrep, int i, int j, double angle);

        void reset_unitary();

        void print_unitary() const;

        void build_skew_symm_x(const int irrep, double * xblock , const double * Xelem) const;

        void sendreceive(int);

        int get_Nirrep() const;

        void updateUnitary(double *, double *, const UnitaryMatrix &, bool);

        void fill_random();

        void make_skew_symmetric();

    private:
      
        //Externally created and destroyed index handler
        std::unique_ptr<OptIndex> _index;
      
        //Number of variables in the x-matrix
        unsigned int x_linearlength;
        
        //The unitary matrix (e^x * previous unitary): unitary[irrep][row + size_irrep * col]
        std::vector< std::unique_ptr<double []> > unitary;
        
        // Find the linear index corresponding to p and q
   };

}
#endif

/* vim: set ts=4 sw=4 expandtab :*/