ICODE-ADC/lammps
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This commit is contained in:
rohskopf
2022-07-08 13:07:49 -06:00
parent 9e93eda19a
commit 45a02e5239
1 changed files with 9 additions and 17 deletions
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26
src/ML-SNAP/compute_snap.cpp
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@ -13,6 +13,7 @@
------------------------------------------------------------------------- */
#include "compute_snap.h"
#include "sna.h"
#include "atom.h"
#include "update.h"
@ -145,12 +146,12 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"dgradflag") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute snap command");
dgradflag = atoi(arg[iarg+1]);
dgradflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute snap command");
switchinnerflag = atoi(arg[iarg+1]);
switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else if (strcmp(arg[iarg], "sinner") == 0) {
iarg++;
@ -228,7 +229,6 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
ComputeSnap::~ComputeSnap()
{
memory->destroy(snap);
memory->destroy(snapall);
memory->destroy(snap_peratom);
@ -252,9 +252,8 @@ void ComputeSnap::init()
if (force->pair == nullptr)
error->all(FLERR,"Compute snap requires a pair style be defined");
if (cutmax > force->pair->cutforce){
if (cutmax > force->pair->cutforce)
error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
}
// need an occasional full neighbor list
@ -321,17 +320,15 @@ void ComputeSnap::compute_array()
// clear global array
for (int irow = 0; irow < size_array_rows; irow++){
for (int icoeff = 0; icoeff < size_array_cols; icoeff++){
for (int irow = 0; irow < size_array_rows; irow++)
for (int icoeff = 0; icoeff < size_array_cols; icoeff++)
snap[irow][icoeff] = 0.0;
}
}
// clear local peratom array
for (int i = 0; i < ntotal; i++)
for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
for (int icoeff = 0; icoeff < size_peratom; icoeff++)
snap_peratom[i][icoeff] = 0.0;
}
// invoke full neighbor list (will copy or build if necessary)
@ -537,7 +534,6 @@ void ComputeSnap::compute_array()
snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
}
}
} // loop over jj inside
// accumulate Bi
@ -569,9 +565,7 @@ void ComputeSnap::compute_array()
snap[irow][k++] += snaptr->blist[icoeff];
numneigh_sum += ninside;
}
} // if (mask[i] & groupbit)
}
} // for (int ii = 0; ii < inum; ii++) {
// accumulate bispectrum force contributions to global array
@ -604,7 +598,6 @@ void ComputeSnap::compute_array()
snap[irow++][lastcol] = atom->f[i][1];
snap[irow][lastcol] = atom->f[i][2];
}
} else {
// for dgradflag=1, put forces at first 3 columns of bik rows
@ -632,7 +625,6 @@ void ComputeSnap::compute_array()
int irow = 0;
double reference_energy = c_pe->compute_scalar();
snapall[irow][lastcol] = reference_energy;
} else {
// assign reference energy right after the dgrad rows, first column