81fb0d613f
ch4: methane-like structure only for binary system. dia3: diamond structure with primary 1NN and secondary 3NN inteation tri: H2O-like structure that has an angle zig: zigzag structure with a uniform angle lin: linear structure (180 degree angle) ** tri, zig, and lin reference structures require angle information (in degree) such as the following. theta = 109.5
97 lines
2.7 KiB
C++
97 lines
2.7 KiB
C++
#include "meam.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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template <typename TYPE, int maxi, int maxj>
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static inline void setall2d(TYPE (&arr)[maxi][maxj], const TYPE v) {
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for (int i = 0; i < maxi; i++)
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for (int j = 0; j < maxj; j++)
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arr[i][j] = v;
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}
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template <typename TYPE, int maxi, int maxj, int maxk>
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static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
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for (int i = 0; i < maxi; i++)
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for (int j = 0; j < maxj; j++)
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for (int k = 0; k < maxk; k++)
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arr[i][j][k] = v;
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}
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void
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MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*/, double* alpha,
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double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,
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double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,
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int* ibar)
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{
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int i;
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double tmplat[maxelt];
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this->neltypes = nelt;
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for (i = 0; i < nelt; i++) {
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this->lattce_meam[i][i] = lat[i];
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this->ielt_meam[i] = ielement[i];
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this->alpha_meam[i][i] = alpha[i];
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this->beta0_meam[i] = b0[i];
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this->beta1_meam[i] = b1[i];
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this->beta2_meam[i] = b2[i];
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this->beta3_meam[i] = b3[i];
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tmplat[i] = alat[i];
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this->Ec_meam[i][i] = esub[i];
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this->A_meam[i] = asub[i];
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this->t0_meam[i] = t0[i];
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this->t1_meam[i] = t1[i];
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this->t2_meam[i] = t2[i];
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this->t3_meam[i] = t3[i];
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this->rho0_meam[i] = rozero[i];
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this->ibar_meam[i] = ibar[i];
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switch(this->lattce_meam[i][i]) {
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case FCC:
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this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
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break;
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case BCC:
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this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 2.0;
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break;
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case HCP:
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case DIM:
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case CH4:
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case LIN:
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case ZIG:
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case TRI:
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this->re_meam[i][i] = tmplat[i];
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break;
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case DIA:
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case DIA3:
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this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0;
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break;
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//default:
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// error
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}
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}
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// Set some defaults
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this->rc_meam = 4.0;
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this->delr_meam = 0.1;
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setall2d(this->attrac_meam, 0.0);
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setall2d(this->repuls_meam, 0.0);
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setall3d(this->Cmax_meam, 2.8);
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setall3d(this->Cmin_meam, 2.0);
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setall2d(this->ebound_meam, (2.8*2.8) / (4.0 * (2.8 - 1.0)));
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setall2d(this->delta_meam, 0.0);
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setall2d(this->nn2_meam, 0);
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setall2d(this->zbl_meam, 1);
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this->gsmooth_factor = 99.0;
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this->augt1 = 1;
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this->ialloy = 0;
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this->mix_ref_t = 0;
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this->emb_lin_neg = 0;
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this->bkgd_dyn = 0;
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this->erose_form = 0;
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// for trimer, zigzag, line refernece structure, sungkwang
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setall2d(this->stheta_meam, 1.0); // stheta = sin(theta/2*pi/180) where theta is 180, so 1.0
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setall2d(this->ctheta_meam, 0.0); // stheta = cos(theta/2*pi/180) where theta is 180, so 0
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}
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