ICODE-ADC/lammps
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Added a lot of boilerplate for inner data, not working yet

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This commit is contained in:
Aidan Thompson
2022-03-10 18:40:59 -07:00
parent adef6bd10c
commit 11d3b13e31
14 changed files with 101 additions and 50 deletions
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7
src/ML-SNAP/compute_snav_atom.cpp
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@ -53,6 +53,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
chemflag = 0;
bnormflag = 0;
wselfallflag = 0;
switchinnerflag = 1;
nelements = 1;
// process required arguments
@ -131,7 +132,8 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
snaptr = new SNA(lmp, rfac0, twojmax,
rmin0, switchflag, bzeroflag,
chemflag, bnormflag, wselfallflag, nelements);
chemflag, bnormflag, wselfallflag,
nelements, switchinnerflag);
ncoeff = snaptr->ncoeff;
nperdim = ncoeff;
@ -294,7 +296,8 @@ void ComputeSNAVAtom::compute_peratom()
const int j = snaptr->inside[jj];
snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
snaptr->rcutij[jj], jj, snaptr->element[jj]);
snaptr->rcutij[jj], jj, snaptr->element[jj],
snaptr->rinnerij[jj], snaptr->drinnerij[jj]);
snaptr->compute_dbidrj();
// Accumulate -dBi/dRi*Ri, -dBi/dRj*Rj