09d0df43e2
- added message for only one precession/spin (+doc) - added a per pair/spin class emag table
108 lines
3.4 KiB
C++
108 lines
3.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ------------------------------------------------------------------------
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Contributing authors: Julien Tranchida (SNL)
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Aidan Thompson (SNL)
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Please cite the related publication:
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Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
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Massively parallel symplectic algorithm for coupled magnetic spin dynamics
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and molecular dynamics. Journal of Computational Physics.
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------------------------------------------------------------------------- */
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#include "pair_spin.h"
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#include <cstring>
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "fix.h"
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#include "force.h"
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#include "math_const.h"
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#include "memory.h"
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#include "modify.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "pair.h"
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#include "update.h"
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#include "fix_nve_spin.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp)
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{
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hbar = force->hplanck/MY_2PI;
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single_enable = 0;
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respa_enable = 0;
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no_virial_fdotr_compute = 1;
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lattice_flag = 0;
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}
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/* ---------------------------------------------------------------------- */
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PairSpin::~PairSpin() {}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairSpin::settings(int narg, char **/*arg*/)
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{
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if (narg < 1 || narg > 2)
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error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
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// pair spin/* need the metal unit style
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if (strcmp(update->unit_style,"metal") != 0)
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error->all(FLERR,"Spin pair styles require metal units");
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairSpin::init_style()
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{
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if (!atom->sp_flag)
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error->all(FLERR,"Pair spin requires atom/spin style");
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// checking if nve/spin or neb/spin is a listed fix
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bool have_fix = ((modify->find_fix_by_style("^nve/spin") != -1)
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|| (modify->find_fix_by_style("^neb/spin") != -1));
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if (!have_fix && (comm->me == 0))
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error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin");
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// need a full neighbor list
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int irequest = neighbor->request(this,instance_me);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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// get the lattice_flag from nve/spin
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int ifix = modify->find_fix_by_style("^nve/spin");
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if (ifix >=0)
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lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag;
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// test emag list storing mag energies
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// init. size of energy stacking lists
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nlocal_max = atom->nlocal;
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memory->grow(emag,nlocal_max,"pair/spin:emag");
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}
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