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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11757 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-09 16:51:15 +00:00
parent c0fbdbefaa
commit bfd3e3a684
2 changed files with 59 additions and 15 deletions
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39
src/kspace.cpp
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@ -26,6 +26,8 @@
using namespace LAMMPS_NS;
#define SMALL 0.00001
/* ---------------------------------------------------------------------- */
KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
@ -243,6 +245,40 @@ void KSpace::ev_setup(int eflag, int vflag)
}
}
/* ----------------------------------------------------------------------
compute qsum,qsqsum,q2 and give error/warning if not charge neutral
only called initially or when particle count changes
------------------------------------------------------------------------- */
void KSpace::qsum_qsq(int flag)
{
qsum = qsqsum = 0.0;
for (int i = 0; i < atom->nlocal; i++) {
qsum += atom->q[i];
qsqsum += atom->q[i]*atom->q[i];
}
double tmp;
MPI_Allreduce(&qsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsum = tmp;
MPI_Allreduce(&qsqsum,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsqsum = tmp;
if (qsqsum == 0.0)
error->all(FLERR,"Cannot use kspace solver on system with no charge");
q2 = qsqsum * force->qqrd2e;
// not yet sure of the correction needed for non-neutral systems
if (fabs(qsum) > SMALL) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
if (flag) error->all(FLERR,str);
else if (comm->me == 0) error->warning(FLERR,str);
}
}
/* ----------------------------------------------------------------------
estimate the accuracy of the short-range coulomb tables
------------------------------------------------------------------------- */
@ -335,7 +371,8 @@ void KSpace::lamda2xvector(double *lamda, double *v)
coords and return the tight (axis-aligned) bounding box, does not
preserve vector magnitude
see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
http://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
http://yiningkarlli.blogspot.com/2013/02/
bounding-boxes-for-ellipsoidsfigure.html
------------------------------------------------------------------------- */
void KSpace::kspacebbox(double r, double *b)