Kspace.h

Go to the documentation of this file.

// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
//
// 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 <https://www.gnu.org/licenses/>.
 
#ifndef KSPACE_H
#define KSPACE_H
 
#include "Vec3D.h"
#include "EwaldSetup.h"
#include <vector> // std::vector
 
namespace nnp
{
enum class KSPACESolver {
    EWALD_SUM,
    PPPM,
    EWALD_SUM_LAMMPS
};
class Kvector
{
public:
    Vec3D  k;
    double knorm2;
    double coeff;

    Kvector();
    Kvector(Vec3D v);
};
 
class KspaceGrid
{
public:
    KSPACESolver         kspaceSolver;
    double               eta;
    double               kCut;
    double               rCut;
    double               volume;
    double               pre;
    int                  n[3];
    Vec3D                kbox[3];
    std::vector<Kvector> kvectors;
    
    KspaceGrid();
    void setup(Vec3D box[3], EwaldSetup& ewaldSetup);
 
private:
    void calculatePbcCopies(double cutoffRadius);
};
 
}
 
#endif