pair_hdnnp_4g.h

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/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/ Sandia National Laboratories
   LAMMPS development team: developers@lammps.org
 
   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.
 
   This file initially came from n2p2 (https://github.com/CompPhysVienna/n2p2)
   Copyright (2018) Andreas Singraber (University of Vienna)
 
   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
 
/* ----------------------------------------------------------------------
   Contributing authors: Emir Kocer
                         Andreas Singraber
------------------------------------------------------------------------- */
 
#ifdef PAIR_CLASS
// clang-format off
PairStyle(hdnnp/4g,PairHDNNP4G)
// clang-format on
#else
 
#ifndef LMP_PAIR_HDNNP4G_H
#define LMP_PAIR_HDNNP4G_H
 
#include "pair.h"
#include "InterfaceLammps.h"
#include <gsl/gsl_multimin.h>
 
namespace LAMMPS_NS {
 
class PairHDNNP4G : public Pair {
    friend class FixHDNNP;
    friend class KSpaceHDNNP;
 public:
 
  PairHDNNP4G(class LAMMPS *);
  virtual ~PairHDNNP4G();
  virtual void compute(int, int);
  virtual void settings(int, char **);
  virtual void coeff(int, char **);
  virtual void init_style();
  virtual double init_one(int, int);
  void init_list(int,class NeighList *);
  virtual void write_restart(FILE *);
  virtual void read_restart(FILE *);
  virtual void write_restart_settings(FILE *);
  virtual void read_restart_settings(FILE *);
 
 
protected:
 
    class KSpaceHDNNP *kspacehdnnp; // interface to HDNNP kspace_style
 
    int me,nprocs;
    bool periodic;
    bool showew;
    bool resetew;
    int showewsum;
    int maxew;
    long numExtrapolationWarningsTotal;
    long numExtrapolationWarningsSummary;
    double cflength;
    double cfenergy;
    double maxCutoffRadius;
    char* directory;
    char* emap;
    class NeighList *list;
 
    nnp::InterfaceLammps interface;
 
    double *chi,*hardness,*sigmaSqrtPi,**gammaSqrt2; // QEq arrays
    double *dEdQ,*forceLambda;
    double grad_tol,min_tol,step; // user-defined minimization parameters
    int maxit;
    int minim_init_style; // initialization style for the minimization algorithm, 0: from zero or 1: from the final step
 
    virtual void allocate();
    void transferNeighborList();
    void isPeriodic();
 
    void transferCharges();
    void handleExtrapolationWarnings();
 
    void deallocateQEq();
 
    // Minimization Setup for Force Lambda
    const gsl_multimin_fdfminimizer_type *T;
    gsl_multimin_fdfminimizer *s;
 
    gsl_multimin_function_fdf forceLambda_minimizer;
 
    double forceLambda_f(const gsl_vector*);
    void forceLambda_df(const gsl_vector*, gsl_vector*);
    void forceLambda_fdf(const gsl_vector*, double*, gsl_vector*);
    static double forceLambda_f_wrap(const gsl_vector*, void*);
    static void forceLambda_df_wrap(const gsl_vector*, void*, gsl_vector*);
    static void forceLambda_fdf_wrap(const gsl_vector*, void*, double*, gsl_vector*);
 
    double E_elec;
    double kcoeff_sum; // used in dEdQ calculation
 
    int nmax;
 
    int *type_all,*type_loc;
    double *dEdLambda_loc,*dEdLambda_all;
    double *qall_loc,*qall;
    double *xx,*xy,*xz; // global positions
    double *xx_loc,*xy_loc,*xz_loc; // sparse local positions
    double *forceLambda_loc,*forceLambda_all;
 
    double **erfc_val;
    double **kcos,**ksinx,**ksiny,**ksinz;
 
    void calculateForceLambda();
    void calculateElecDerivatives(double*,double**);
    void calculateElecForce(double**);
    void calculate_kspace_terms();
 
 
    // Screening
    double *screening_info;
    double screening_f(double);
    double screening_df(double);
 
};
 
}
 
#endif
#endif