lammps/src/MEAM/meam_setup_param.cpp

// clang-format off
/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#include "meam.h"

#include "math_const.h"

#include <algorithm>
#include <cmath>

using namespace LAMMPS_NS;
using MathConst::MY_PI;

//     do a sanity check on index parameters
void
MEAM::meam_checkindex(int num, int lim, int nidx, int* idx /*idx(3)*/, int* ierr)
{
  //: idx[0..2]
  *ierr = 0;
  if (nidx < num) {
    *ierr = 2;
    return;
  }

  for (int i = 0; i < num; i++) {
    if ((idx[i] < 0) || (idx[i] >= lim)) {
      *ierr = 3;
      return;
    }
  }
}

//     The "which" argument corresponds to the index of the "keyword" array
//     in pair_meam.cpp:
//
//     0 = Ec_meam
//     1 = alpha_meam
//     2 = rho0_meam
//     3 = delta_meam
//     4 = lattce_meam
//     5 = attrac_meam
//     6 = repuls_meam
//     7 = nn2_meam
//     8 = Cmin_meam
//     9 = Cmax_meam
//     10 = rc_meam
//     11 = delr_meam
//     12 = augt1
//     13 = gsmooth_factor
//     14 = re_meam
//     15 = ialloy
//     16 = mixture_ref_t
//     17 = erose_form
//     18 = zbl_meam
//     19 = emb_lin_neg
//     20 = bkgd_dyn
//     21 = theta

//     The returned errorflag has the following meanings:

//     0 = no error
//     1 = "which" out of range / invalid keyword
//     2 = not enough indices given
//     3 = an element index is out of range

void
MEAM::meam_setup_param(int which, double value, int nindex, int* index /*index(3)*/, int* errorflag)
{
  //: index[0..2]
  int i1, i2;
  lattice_t vlat;
  *errorflag = 0;

  switch (which) {
    //     0 = Ec_meam
    case 0:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->Ec_meam[index[0]][index[1]] = value;
      break;

    //     1 = alpha_meam
    case 1:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->alpha_meam[index[0]][index[1]] = value;
      break;

    //     2 = rho0_meam
    case 2:
      meam_checkindex(1, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->rho0_meam[index[0]] = value;
      break;

    //     3 = delta_meam
    case 3:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->delta_meam[index[0]][index[1]] = value;
      break;

    //     4 = lattce_meam
    case 4:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      vlat = (lattice_t)value;

      this->lattce_meam[index[0]][index[1]] = vlat;
      break;

    //     5 = attrac_meam
    case 5:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->attrac_meam[index[0]][index[1]] = value;
      break;

    //     6 = repuls_meam
    case 6:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->repuls_meam[index[0]][index[1]] = value;
      break;

    //     7 = nn2_meam
    case 7:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      i1 = std::min(index[0], index[1]);
      i2 = std::max(index[0], index[1]);
      this->nn2_meam[i1][i2] = (int)value;
      break;

    //     8 = Cmin_meam
    case 8:
      meam_checkindex(3, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->Cmin_meam[index[0]][index[1]][index[2]] = value;
      break;

    //     9 = Cmax_meam
    case 9:
      meam_checkindex(3, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->Cmax_meam[index[0]][index[1]][index[2]] = value;
      break;

    //     10 = rc_meam
    case 10:
      this->rc_meam = value;
      break;

    //     11 = delr_meam
    case 11:
      this->delr_meam = value;
      break;

    //     12 = augt1
    case 12:
      this->augt1 = (int)value;
      break;

    //     13 = gsmooth
    case 13:
      this->gsmooth_factor = value;
      break;

    //     14 = re_meam
    case 14:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      this->re_meam[index[0]][index[1]] = value;
      break;

    //     15 = ialloy
    case 15:
      this->ialloy = (int)value;
      break;

    //     16 = mixture_ref_t
    case 16:
      this->mix_ref_t = (int)value;
      break;

    //     17 = erose_form
    case 17:
      this->erose_form = (int)value;
      break;

    //     18 = zbl_meam
    case 18:
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      i1 = std::min(index[0], index[1]);
      i2 = std::max(index[0], index[1]);
      this->zbl_meam[i1][i2] = (int)value;
      break;

    //     19 = emb_lin_neg
    case 19:
      this->emb_lin_neg = (int)value;
      break;

    //     20 = bkgd_dyn
    case 20:
      this->bkgd_dyn = (int)value;
      break;

    //     21 = theta
    // see alloyparams(void) in meam_setup_done.cpp
    case 21:
      // const double PI = 3.141592653589793238463;
      meam_checkindex(2, neltypes, nindex, index, errorflag);
      if (*errorflag != 0)
        return;
      i1 = std::min(index[0], index[1]);
      i2 = std::max(index[0], index[1]);
      // we don't use theta, instead stheta and ctheta
      this->stheta_meam[i1][i2] = sin(value/2*MY_PI/180.0);
      this->ctheta_meam[i1][i2] = cos(value/2*MY_PI/180.0);
      break;

    default:
      *errorflag = 1;
  }
}