9f852f5f58
- fm_exp moved to math_special (exp2 was already there) - use std::min/max template instead of macros - use memory->create for dynamic arrays (still 1-indexed with macro) - remove _ from function names, adjust method visibility
99 lines
2.9 KiB
C++
99 lines
2.9 KiB
C++
#include "meam.h"
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#include <math.h>
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using namespace LAMMPS_NS;
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//
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// declaration in pair_meam.h:
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//
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// void meam_setup_global(int *, int *, double *, int *, double *, double *,
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// double *, double *, double *, double *, double *,
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// double *, double *, double *, double *, double *,
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// double *, double *, int *);
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//
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// call in pair_meam.cpp:
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//
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// meam_setup_global(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
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// alat,esub,asub,t0,t1,t2,t3,rozero,ibar);
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//
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//
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void
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MEAM::meam_setup_global(int* nelt, int* lat, double* z, int* ielement, double* atwt,
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double* alpha, double* b0, double* b1, double* b2,
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double* b3, double* alat, double* esub, double* asub,
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double* t0, double* t1, double* t2, double* t3,
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double* rozero, 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 = 1; i <= *nelt; i++) {
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if (arr1v(lat, i) == 0)
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this->lattce_meam[i][i] = FCC;
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else if (arr1v(lat, i) == 1)
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this->lattce_meam[i][i] = BCC;
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else if (arr1v(lat, i) == 2)
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this->lattce_meam[i][i] = HCP;
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else if (arr1v(lat, i) == 3)
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this->lattce_meam[i][i] = DIM;
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else if (arr1v(lat, i) == 4)
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this->lattce_meam[i][i] = DIA;
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else {
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// unknown
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}
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this->Z_meam[i] = arr1v(z, i);
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this->ielt_meam[i] = arr1v(ielement, i);
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this->alpha_meam[i][i] = arr1v(alpha, i);
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this->beta0_meam[i] = arr1v(b0, i);
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this->beta1_meam[i] = arr1v(b1, i);
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this->beta2_meam[i] = arr1v(b2, i);
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this->beta3_meam[i] = arr1v(b3, i);
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tmplat[i] = arr1v(alat, i);
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this->Ec_meam[i][i] = arr1v(esub, i);
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this->A_meam[i] = arr1v(asub, i);
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this->t0_meam[i] = arr1v(t0, i);
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this->t1_meam[i] = arr1v(t1, i);
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this->t2_meam[i] = arr1v(t2, i);
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this->t3_meam[i] = arr1v(t3, i);
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this->rho0_meam[i] = arr1v(rozero, i);
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this->ibar_meam[i] = arr1v(ibar, i);
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if (this->lattce_meam[i][i] == FCC)
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this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
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else if (this->lattce_meam[i][i] == BCC)
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this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 2.0;
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else if (this->lattce_meam[i][i] == HCP)
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this->re_meam[i][i] = tmplat[i];
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else if (this->lattce_meam[i][i] == DIM)
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this->re_meam[i][i] = tmplat[i];
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else if (this->lattce_meam[i][i] == DIA)
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this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0;
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else {
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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, pow(2.8, 2) / (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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}
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