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/* ----------------------------------------------------------------------
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.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "kspace_zero2.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "pair.h"
#include <cstring>
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
KSpaceZero2::KSpaceZero2(LAMMPS *lmp) : KSpace(lmp)
{
ewaldflag = 1;
pppmflag = 1;
msmflag = 1;
dispersionflag = 1;
tip4pflag = 1;
dipoleflag = 1;
spinflag = 1;
}
/* ---------------------------------------------------------------------- */
void KSpaceZero2::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR, "Illegal kspace_style {} command", force->kspace_style);
accuracy_relative = fabs(utils::numeric(FLERR, arg[0], false, lmp));
if (accuracy_relative > 1.0)
error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative,
force->kspace_style);
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal kspace_style command");
}
/* ---------------------------------------------------------------------- */
void KSpaceZero2::init()
{
if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace initialization ...\n");
// error checks
if (force->pair == nullptr) error->all(FLERR, "KSpace solver requires a pair style");
if (!atom->q_flag) error->all(FLERR, "KSpace style zero2 requires atom attribute q");
// compute two charge force
two_charge();
int itmp;
auto p_cutoff = (double *) force->pair->extract("cut_coul", itmp);
if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style");
double cutoff = *p_cutoff;
qsum_qsq();
accuracy = accuracy_relative * two_charge_force;
// make initial g_ewald estimate
// based on desired accuracy and real space cutoff
// fluid-occupied volume used to estimate real-space error
// zprd used rather than zprd_slab
if (!gewaldflag) {
if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0");
if (q2 == 0.0) error->all(FLERR, "Must use 'kspace_modify gewald' for uncharged system");
g_ewald = accuracy * sqrt(atom->natoms * cutoff * domain->xprd * domain->yprd * domain->zprd) /
(2.0 * q2);
if (g_ewald >= 1.0)
g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff;
else
g_ewald = sqrt(-log(g_ewald)) / cutoff;
}
if (comm->me == 0) utils::logmesg(lmp, " G vector (1/distance) = {:.8g}\n", g_ewald);
}
/* ---------------------------------------------------------------------- */
void KSpaceZero2::setup()
{
if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace setup\n");
}
/* ---------------------------------------------------------------------- */
void KSpaceZero2::compute(int eflag, int vflag)
{
ev_init(eflag, vflag);
}
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