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simplify. atom type to element mapping is checked in map_element2type()

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Axel Kohlmeyer 2022-12-01 05:08:48 -05:00
parent 8300d0865c
commit 587cfbeafe
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 8 additions and 10 deletions
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18
src/ML-POD/pair_pod.cpp
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@ -176,18 +176,17 @@ void PairPOD::settings(int narg, char ** /* arg */)
void PairPOD::coeff(int narg, char **arg)
{
int n = atom->ntypes;
const int np1 = atom->ntypes + 1;
memory->destroy(setflag);
memory->destroy(cutsq);
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(setflag, np1, np1, "pair:setflag");
memory->create(cutsq, np1, np1, "pair:cutsq");
delete[] map;
map = new int[n+1];
map = new int[np1];
allocated = 1;
if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
map_element2type(narg-4,arg+4);
if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
map_element2type(narg - 4, arg + 4);
std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
@ -212,9 +211,8 @@ void PairPOD::coeff(int narg, char **arg)
podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd);
}
for (int ii = 0; ii < n+1; ii++)
for (int jj = 0; jj < n+1; jj++)
cutsq[ii][jj] = podptr->pod.rcut*podptr->pod.rcut;
for (int ii = 0; ii < np1; ii++)
for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut;
}
/* ----------------------------------------------------------------------