#include "fix_hdnnp.h"
#include "pair_hdnnp_4g.h"
#include <iostream>
#include <gsl/gsl_multimin.h>
#include <mpi.h>
#include <cmath>
#include <cstring>
#include "pair_hdnnp.h"
#include "kspace_hdnnp.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "update.h"
#include "force.h"
#include "group.h"
#include "pair.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include <chrono>

Include dependency graph for fix_hdnnp.cpp:

Macros
#define	EV_TO_KCAL_PER_MOL 14.4

#define	SQR(x)

#define	CUBE(x)

#define	MIN_NBRS 100

#define	SAFE_ZONE 1.2

#define	DANGER_ZONE 0.90

#define	MIN_CAP 50

Macro Definition Documentation

◆ EV_TO_KCAL_PER_MOL

#define EV_TO_KCAL_PER_MOL 14.4

Definition at line 43 of file fix_hdnnp.cpp.

◆ SQR

#define SQR ( x )

Value:

((x)*(x))

Definition at line 44 of file fix_hdnnp.cpp.

Referenced by LAMMPS_NS::FixHDNNP::calculate_erfc_terms(), LAMMPS_NS::PairHDNNP4G::calculateElecDerivatives(), LAMMPS_NS::PairHDNNP4G::calculateElecForce(), LAMMPS_NS::PairHDNNP4G::forceLambda_df(), LAMMPS_NS::PairHDNNP4G::forceLambda_f(), LAMMPS_NS::FixHDNNP::QEq_df(), and LAMMPS_NS::FixHDNNP::QEq_f().

◆ CUBE

#define CUBE ( x )

Value:

((x)*(x)*(x))

Definition at line 45 of file fix_hdnnp.cpp.

◆ MIN_NBRS

#define MIN_NBRS 100

Definition at line 46 of file fix_hdnnp.cpp.

◆ SAFE_ZONE

#define SAFE_ZONE 1.2

Definition at line 47 of file fix_hdnnp.cpp.

◆ DANGER_ZONE

#define DANGER_ZONE 0.90

Definition at line 48 of file fix_hdnnp.cpp.

◆ MIN_CAP

#define MIN_CAP 50

Definition at line 49 of file fix_hdnnp.cpp.

Macros