119 lines
3.5 KiB
C++
119 lines
3.5 KiB
C++
// 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 <cmath>
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
template <typename TYPE, int maxi, int maxj>
|
|
static inline void setall2d(TYPE (&arr)[maxi][maxj], const TYPE v) {
|
|
for (int i = 0; i < maxi; i++)
|
|
for (int j = 0; j < maxj; j++)
|
|
arr[i][j] = v;
|
|
}
|
|
|
|
template <typename TYPE, int maxi, int maxj, int maxk>
|
|
static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
|
|
for (int i = 0; i < maxi; i++)
|
|
for (int j = 0; j < maxj; j++)
|
|
for (int k = 0; k < maxk; k++)
|
|
arr[i][j][k] = v;
|
|
}
|
|
|
|
void
|
|
MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*/, double* alpha,
|
|
double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,
|
|
double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,
|
|
int* ibar)
|
|
{
|
|
|
|
int i;
|
|
double tmplat[maxelt];
|
|
|
|
this->neltypes = nelt;
|
|
|
|
for (i = 0; i < nelt; i++) {
|
|
this->lattce_meam[i][i] = lat[i];
|
|
|
|
this->ielt_meam[i] = ielement[i];
|
|
this->alpha_meam[i][i] = alpha[i];
|
|
this->beta0_meam[i] = b0[i];
|
|
this->beta1_meam[i] = b1[i];
|
|
this->beta2_meam[i] = b2[i];
|
|
this->beta3_meam[i] = b3[i];
|
|
tmplat[i] = alat[i];
|
|
this->Ec_meam[i][i] = esub[i];
|
|
this->A_meam[i] = asub[i];
|
|
this->t0_meam[i] = t0[i];
|
|
this->t1_meam[i] = t1[i];
|
|
this->t2_meam[i] = t2[i];
|
|
this->t3_meam[i] = t3[i];
|
|
this->rho0_meam[i] = rozero[i];
|
|
this->ibar_meam[i] = ibar[i];
|
|
|
|
switch(this->lattce_meam[i][i]) {
|
|
case FCC:
|
|
this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
|
|
break;
|
|
case BCC:
|
|
this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 2.0;
|
|
break;
|
|
case HCP:
|
|
case DIM:
|
|
case CH4:
|
|
case LIN:
|
|
case ZIG:
|
|
case TRI:
|
|
this->re_meam[i][i] = tmplat[i];
|
|
break;
|
|
case DIA:
|
|
case DIA3:
|
|
this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0;
|
|
break;
|
|
case B1:
|
|
case B2:
|
|
case C11:
|
|
case L12:
|
|
// do nothing
|
|
break;
|
|
default:
|
|
;
|
|
// error
|
|
}
|
|
}
|
|
|
|
// Set some defaults
|
|
this->rc_meam = 4.0;
|
|
this->delr_meam = 0.1;
|
|
setall2d(this->attrac_meam, 0.0);
|
|
setall2d(this->repuls_meam, 0.0);
|
|
setall3d(this->Cmax_meam, 2.8);
|
|
setall3d(this->Cmin_meam, 2.0);
|
|
setall2d(this->ebound_meam, (2.8*2.8) / (4.0 * (2.8 - 1.0)));
|
|
setall2d(this->delta_meam, 0.0);
|
|
setall2d(this->nn2_meam, 0);
|
|
setall2d(this->zbl_meam, 1);
|
|
this->gsmooth_factor = 99.0;
|
|
this->augt1 = 1;
|
|
this->ialloy = 0;
|
|
this->mix_ref_t = 0;
|
|
this->emb_lin_neg = 0;
|
|
this->bkgd_dyn = 0;
|
|
this->erose_form = 0;
|
|
// for trimer, zigzag, line refernece structure, sungkwang
|
|
setall2d(this->stheta_meam, 1.0); // stheta = sin(theta/2*pi/180) where theta is 180, so 1.0
|
|
setall2d(this->ctheta_meam, 0.0); // stheta = cos(theta/2*pi/180) where theta is 180, so 0
|
|
}
|