Commit 07afe1c6 authored by Aidan Thompson's avatar Aidan Thompson
Browse files

Added basic element map

parent db43aadf

src/MLIAP/compute_mliap.cpp

+7 −0
Original line number Diff line number Diff line
@@ -106,6 +106,13 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : 
  nmax = 0;

  gamma_max = 0;



  // create a minimal map, placeholder for more general map



  memory->create(map,atom->ntypes+1,"compute_mliap:map");



  for (int i = 1; i <= atom->ntypes; i++)

    map[i] = i-1;



}



/* ---------------------------------------------------------------------- */

src/MLIAP/mliap_descriptor_snap.cpp

+4 −16
Original line number Diff line number Diff line
@@ -92,9 +92,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor 
    const double ytmp = x[i][1];

    const double ztmp = x[i][2];

    const int itype = type[i];

    // element map not yet implemented

    // const int ielem = map[itype];

    const int ielem = itype-1;

    const int ielem = map[itype];



    jlist = list->firstneigh[i];

    jnum = list->numneigh[i];
@@ -118,9 +116,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor 
      delz = x[j][2] - ztmp;

      rsq = delx*delx + dely*dely + delz*delz;

      int jtype = type[j];

      // element map not yet implemented

      // const int jelem = map[jtype];

      const int jelem = jtype-1;

      const int jelem = map[jtype];



      if (rsq < cutsq[ielem][jelem]) {

        snaptr->rij[ninside][0] = delx;
@@ -291,11 +287,7 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, 
    const double ytmp = x[i][1];

    const double ztmp = x[i][2];

    const int itype = type[i];

    int ielem = itype-1;

    // element map not yet implemented

    // if (chemflag)

    // element map not yet implemented

    //   ielem = map[itype];

    const int ielem = map[itype];



    jlist = firstneigh[i];

    jnum = numneigh[i];
@@ -319,17 +311,13 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, 
      delz = x[j][2] - ztmp;

      rsq = delx*delx + dely*dely + delz*delz;

      int jtype = type[j];

      int jelem = jtype-1;

      // element map not yet implemented

      // if (chemflag)

      // jelem = map[jtype];

      const int jelem = map[jtype];



      if (rsq < cutsq[ielem][jelem]) {

        snaptr->rij[ninside][0] = delx;

        snaptr->rij[ninside][1] = dely;

        snaptr->rij[ninside][2] = delz;

        snaptr->inside[ninside] = j;

      // element map not yet implemented

	snaptr->wj[ninside] = wjelem[jelem];

	snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]);

        snaptr->element[ninside] = jelem; // element index for chem snap

src/MLIAP/mliap_model_linear.cpp

+1 −3
Original line number Diff line number Diff line
@@ -117,9 +117,7 @@ void MLIAPModelLinear::param_gradient(int *map, NeighList* list, 


    i = list->ilist[ii];

    const int itype = type[i];

    // element map not yet implemented

    // const int ielem = map[itype];

    const int ielem = itype-1;

    const int ielem = map[itype];

    const int elemoffset = nparams*ielem;



    int l = elemoffset+1;

src/MLIAP/mliap_model_quadratic.cpp

+1 −3
Original line number Diff line number Diff line
@@ -143,9 +143,7 @@ void MLIAPModelQuadratic::param_gradient(int *map, NeighList* list, 


    i = list->ilist[ii];

    const int itype = type[i];

    // element map not yet implemented

    // const int ielem = map[itype];

    const int ielem = itype-1;

    const int ielem = map[itype];

    const int elemoffset = nparams*ielem;



    // linear contributions

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