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changes to start to make atom style hybrid work

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This commit is contained in:
Steve Plimpton
2019-11-26 18:34:51 -07:00
parent 3736af0aaf
commit 6c18e366d7
24 changed files with 586 additions and 1432 deletions
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34
src/SPIN/atom_vec_spin.cpp
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@ -62,25 +62,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
double *sp = atom->sp[ilocal];
double inorm = 1.0/sqrt(sp[0]*sp[0] + sp[1]*sp[1] + sp[2]*sp[2]);
sp[0] *= inorm;
sp[1] *= inorm;
sp[2] *= inorm;
}
/* ----------------------------------------------------------------------
clear all forces (mech and mag)
clear all forces (mechanical and magnetic)
------------------------------------------------------------------------- */
void AtomVecSpin::force_clear(int /*n*/, size_t nbytes)
@ -89,3 +71,17 @@ void AtomVecSpin::force_clear(int /*n*/, size_t nbytes)
memset(&atom->fm[0][0],0,3*nbytes);
memset(&atom->fm_long[0][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 = atom->sp[ilocal];
double inorm = 1.0/sqrt(sp[0]*sp[0] + sp[1]*sp[1] + sp[2]*sp[2]);
sp[0] *= inorm;
sp[1] *= inorm;
sp[2] *= inorm;
}