ElasticBand.h

 
#pragma once
 
#include "StringMethod.h"
#include <fstream>
 
namespace SSAGES
{
 
    class ElasticBand : public StringMethod
    {
    private:
        unsigned int equilibrate_;
 
        unsigned int evolution_;
 
        unsigned int nsamples_;
 
        unsigned int nsampled_;
 
        double tau_;
 
        double stringspring_;
 
        void StringUpdate() override;
 
    public:
 
        ElasticBand(const MPI_Comm& world,
                    const MPI_Comm& comm,
                    const std::vector<double>& centers,
                    unsigned int maxiterations,
                    unsigned int nsamples,
                    double tau,
                    const std::vector<double> cvspring,
                    unsigned int equilibrate,
                    unsigned int evolution,
                    double stringspring,
                    unsigned int frequency) :
        StringMethod(world, comm, centers, maxiterations,
        cvspring, frequency), equilibrate_(equilibrate),
        evolution_(evolution), nsamples_(nsamples),
        nsampled_(0), tau_(tau), stringspring_(stringspring)
        {
        }
 
 
        void PostIntegration(Snapshot* snapshot, const class CVManager& cvmanager) override;
 
        ~ElasticBand() {}
    };
}