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Got a first pass working for ortho and tri grids

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This commit is contained in:
Aidan Thompson
2019-10-23 18:56:21 -06:00
parent 8374280383
commit 0fc325c98b
1 changed files with 9 additions and 15 deletions
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24
src/SNAP/compute_sna_grid.cpp
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@ -66,7 +66,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
rcutfac = atof(arg[3]);
rfac0 = atof(arg[4]);
twojmax = atoi(arg[5]);
printf("rcutfac = %g rfac0 = %g twojmax = %d\n",rcutfac, rfac0, twojmax);
for(int i = 0; i < ntypes; i++)
radelem[i+1] = atof(arg[6+i]);
@ -82,7 +81,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
cut = 2.0*radelem[i]*rcutfac;
if (cut > cutmax) cutmax = cut;
cutsq[i][i] = cut*cut;
printf("i = %d cutsq[i][i] = %g\n",i,cutsq[i][i]);
for(int j = i+1; j <= ntypes; j++) {
cut = (radelem[i]+radelem[j])*rcutfac;
cutsq[i][j] = cutsq[j][i] = cut*cut;
@ -94,7 +92,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
int iarg = nargmin;
while (iarg < narg) {
printf("iarg = %d arg = %s\n",iarg, arg[iarg]);
if (strcmp(arg[iarg],"rmin0") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute sna/grid command");
@ -119,9 +116,6 @@ ComputeSNAGrid::ComputeSNAGrid(LAMMPS *lmp, int narg, char **arg) :
}
printf("rmin0 = %g, bzeroflag = %d, quadraticflag = %d\n",
rmin0, bzeroflag, quadraticflag);
snaptr = new SNA(lmp,rfac0,twojmax,
rmin0,switchflag,bzeroflag);
@ -199,9 +193,12 @@ void ComputeSNAGrid::compute_array()
const int* const mask = atom->mask;
const int ntotal = atom->nlocal + atom->nghost;
// insure rij, inside, and typej are of size jnum
snaptr->grow_rij(ntotal);
printf("ngridfull = %d\n",ngridfull);
for (int igrid = 0; igrid < ngridfull; igrid++) {
printf("igrid = %d\n",igrid);
double rtmp[3];
igridfull2x(igrid, rtmp);
const double xtmp = rtmp[0];
@ -215,21 +212,17 @@ void ComputeSNAGrid::compute_array()
int ninside = 0;
for (int j = 0; j < ntotal; j++) {
// check that j is in comute group
// check that j is in compute group
if (!(mask[j] & groupbit)) continue;
// insure rij, inside, and typej are of size jnum
snaptr->grow_rij(ninside+1);
const double delx = xtmp - x[j][0];
const double dely = ytmp - x[j][1];
const double delz = ztmp - x[j][2];
const double rsq = delx*delx + dely*dely + delz*delz;
int jtype = type[j];
if (rsq < cutsq[jtype][jtype] && rsq>1e-20) {
printf("ninside = %d\n",ninside);
// printf("ninside = %d\n",ninside);
snaptr->rij[ninside][0] = delx;
snaptr->rij[ninside][1] = dely;
snaptr->rij[ninside][2] = delz;
@ -245,7 +238,7 @@ void ComputeSNAGrid::compute_array()
snaptr->compute_bi();
for (int icoeff = 0; icoeff < ncoeff; icoeff++)
sna[igrid][icoeff] = snaptr->blist[icoeff];
printf("igrid = %d B0 = %g\n",igrid,sna[igrid][0]);
// printf("igrid = %d %g %g %g %d B0 = %g\n",igrid,xtmp,ytmp,ztmp,ninside,sna[igrid][0]);
if (quadraticflag) {
int ncount = ncoeff;
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
@ -262,7 +255,8 @@ void ComputeSNAGrid::compute_array()
}
}
}
gather_global_array();
// gather_global_array();
copy_local_grid();
}
/* ----------------------------------------------------------------------