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Fix neighbor criteria so atoms sharing positions with gridpoints aren't included as neighbors

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This commit is contained in:
rohskopf
2023-04-08 21:55:04 -06:00
parent a720328770
commit d75ceabfb0
1 changed files with 6 additions and 3 deletions
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9
src/KOKKOS/compute_sna_grid_kokkos_impl.h
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@ -578,7 +578,7 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
const F_FLOAT xtmp = xgrid[0];
const F_FLOAT ytmp = xgrid[1];
const F_FLOAT ztmp = xgrid[2];
//printf("%f %f %f\n", xtmp, ytmp, ztmp);
printf("rtmp: %f %f %f\n", xtmp, ytmp, ztmp);
// currently, all grid points are type 1
// not clear what a better choice would be
@ -631,10 +631,10 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
const F_FLOAT rsq = dx*dx + dy*dy + dz*dz;
//if (rsq >= cutsq_tmp){
if (rsq >= rnd_cutsq(itype,jtype)) {
if (rsq >= rnd_cutsq(itype,jtype) || rsq < 1e-10) {
jtype = -1; // use -1 to signal it's outside the radius
} else {
//printf("jtype rsq rnd_cutsq: %d %f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
printf("jtype rsq rnd_cutsq: %d %.11f %f\n", jtype, rsq, rnd_cutsq(itype, jtype));
}
if (j > 340){
@ -667,6 +667,9 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::operator() (Tag
const F_FLOAT dz = x(j,2) - ztmp;
int jtype = type(j);
//printf("jtype: %d\n", jtype);
if (dx==0 && dy==0 && dz==0){
printf("rij: %f %f %f\n", xtmp, ytmp, ztmp);
}
int jelem = 0;
if (chemflag) jelem = d_map[jtype];
//d_wjelem[jelem] = 1.0;