kspace_hdnnp.cpp File Reference

#include "kspace_hdnnp.h"
#include "angle.h"
#include "atom.h"
#include "bond.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "fft3d_wrap.h"
#include "force.h"
#include "grid3d.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include "neighbor.h"
#include "pair.h"
#include "remap_wrap.h"
#include "fix_hdnnp.h"
#include "pair_hdnnp_4g.h"
#include <cmath>
#include <cstring>
#include <iostream>

Include dependency graph for kspace_hdnnp.cpp:

Go to the source code of this file.

Macros
#define	MAXORDER   7
#define	OFFSET   16384
#define	LARGE   10000.0
#define	SMALL   0.00001
#define	EPS_HOC   1.0e-7
#define	ZEROF   0.0
#define	ONEF   1.0

Enumerations
enum	{ REVERSE_RHO }
enum	{ FORWARD_IK , FORWARD_AD , FORWARD_IK_PERATOM , FORWARD_AD_PERATOM }

Macro Definition Documentation

MAXORDER

#define MAXORDER   7

Definition at line 43 of file kspace_hdnnp.cpp.

Referenced by LAMMPS_NS::KSpaceHDNNP::init().

OFFSET

#define OFFSET   16384

Definition at line 44 of file kspace_hdnnp.cpp.

Referenced by LAMMPS_NS::KSpaceHDNNP::particle_map(), LAMMPS_NS::KSpaceHDNNP::set_grid_global(), and LAMMPS_NS::KSpaceHDNNP::set_grid_local().

LARGE

#define LARGE   10000.0

Definition at line 45 of file kspace_hdnnp.cpp.

Referenced by LAMMPS_NS::KSpaceHDNNP::adjust_gewald().

SMALL

#define SMALL   0.00001

Definition at line 46 of file kspace_hdnnp.cpp.

Referenced by LAMMPS_NS::KSpaceHDNNP::adjust_gewald().

EPS_HOC

#define EPS_HOC   1.0e-7

Definition at line 47 of file kspace_hdnnp.cpp.

Referenced by LAMMPS_NS::KSpaceHDNNP::compute_gf_ik().

ZEROF

#define ZEROF   0.0

Definition at line 56 of file kspace_hdnnp.cpp.

Referenced by LAMMPS_NS::KSpaceHDNNP::compute_pppm_dEdQ(), LAMMPS_NS::KSpaceHDNNP::compute_rho1d(), and LAMMPS_NS::KSpaceHDNNP::poisson().

ONEF

#define ONEF   1.0

Definition at line 57 of file kspace_hdnnp.cpp.

Enumeration Type Documentation

anonymous enum

anonymous enum

Enumerator
REVERSE_RHO

Definition at line 49 of file kspace_hdnnp.cpp.

{REVERSE_RHO};

anonymous enum

anonymous enum

Enumerator
FORWARD_IK
FORWARD_AD
FORWARD_IK_PERATOM
FORWARD_AD_PERATOM

Definition at line 50 of file kspace_hdnnp.cpp.

{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};