102 lines
3.4 KiB
C++
102 lines
3.4 KiB
C++
/* ----------------------------------------------------------------------
|
|
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
Steve Plimpton, sjplimp@sandia.gov
|
|
|
|
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 authors: Julien Tranchida (SNL)
|
|
Aidan Thompson (SNL)
|
|
|
|
Please cite the related publication:
|
|
Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018).
|
|
Massively parallel symplectic algorithm for coupled magnetic spin dynamics
|
|
and molecular dynamics. Journal of Computational Physics.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "atom_vec_spin.h"
|
|
|
|
#include "atom.h"
|
|
|
|
#include <cmath>
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
|
|
{
|
|
molecular = Atom::ATOMIC;
|
|
mass_type = PER_TYPE;
|
|
forceclearflag = 1;
|
|
|
|
atom->sp_flag = 1;
|
|
|
|
// strings with peratom variables to include in each AtomVec method
|
|
// strings cannot contain fields in corresponding AtomVec default strings
|
|
// order of fields in a string does not matter
|
|
// except: fields_data_atom & fields_data_vel must match data file
|
|
|
|
fields_grow = {"sp", "fm", "fm_long"};
|
|
fields_copy = {"sp"};
|
|
fields_comm = {"sp"};
|
|
fields_comm_vel = {"sp"};
|
|
fields_reverse = {"fm", "fm_long"};
|
|
fields_border = {"sp"};
|
|
fields_border_vel = {"sp"};
|
|
fields_exchange = {"sp"};
|
|
fields_restart = {"sp"};
|
|
fields_create = {"sp"};
|
|
fields_data_atom = {"id", "type", "x", "sp"};
|
|
fields_data_vel = {"id", "v"};
|
|
|
|
setup_fields();
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
set local copies of all grow ptrs used by this class, except defaults
|
|
needed in replicate when 2 atom classes exist and it calls pack_restart()
|
|
------------------------------------------------------------------------- */
|
|
|
|
void AtomVecSpin::grow_pointers()
|
|
{
|
|
sp = atom->sp;
|
|
fm = atom->fm;
|
|
fm_long = atom->fm_long;
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
clear extra forces starting at atom N
|
|
nbytes = # of bytes to clear for a per-atom vector
|
|
include f b/c this is invoked from within SPIN pair styles
|
|
------------------------------------------------------------------------- */
|
|
|
|
void AtomVecSpin::force_clear(int n, size_t nbytes)
|
|
{
|
|
memset(&fm[n][0], 0, 3 * nbytes);
|
|
memset(&fm_long[n][0], 0, 3 * nbytes);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
modify what AtomVec::data_atom() just unpacked
|
|
or initialize other atom quantities
|
|
------------------------------------------------------------------------- */
|
|
|
|
void AtomVecSpin::data_atom_post(int ilocal)
|
|
{
|
|
double *sp_one = sp[ilocal];
|
|
double norm = 1.0 / sqrt(sp_one[0] * sp_one[0] + sp_one[1] * sp_one[1] + sp_one[2] * sp_one[2]);
|
|
sp_one[0] *= norm;
|
|
sp_one[1] *= norm;
|
|
sp_one[2] *= norm;
|
|
}
|