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lammps/src/USER-MEAMC/meam_dens_final.cpp
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meam_dens_final.cpp
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#include "meam.h"
#include "math_special.h"
using namespace LAMMPS_NS;
void
MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,
double* eatom, int ntype, int* type, int* fmap, int& errorflag)
{
int i, elti;
int m;
double rhob, G, dG, Gbar, dGbar, gam, shp[3], Z;
double B, denom, rho_bkgd;
// Complete the calculation of density
for (i = 0; i < nlocal; i++) {
elti = fmap[type[i]];
if (elti >= 0) {
rho1[i] = 0.0;
rho2[i] = -1.0 / 3.0 * arho2b[i] * arho2b[i];
rho3[i] = 0.0;
for (m = 0; m < 3; m++) {
rho1[i] = rho1[i] + arho1[i][m] * arho1[i][m];
rho3[i] = rho3[i] - 3.0 / 5.0 * arho3b[i][m] * arho3b[i][m];
}
for (m = 0; m < 6; m++) {
rho2[i] = rho2[i] + this->v2D[m] * arho2[i][m] * arho2[i][m];
}
for (m = 0; m < 10; m++) {
rho3[i] = rho3[i] + this->v3D[m] * arho3[i][m] * arho3[i][m];
}
if (rho0[i] > 0.0) {
if (this->ialloy == 1) {
t_ave[i][0] = t_ave[i][0] / tsq_ave[i][0];
t_ave[i][1] = t_ave[i][1] / tsq_ave[i][1];
t_ave[i][2] = t_ave[i][2] / tsq_ave[i][2];
} else if (this->ialloy == 2) {
t_ave[i][0] = this->t1_meam[elti];
t_ave[i][1] = this->t2_meam[elti];
t_ave[i][2] = this->t3_meam[elti];
} else {
t_ave[i][0] = t_ave[i][0] / rho0[i];
t_ave[i][1] = t_ave[i][1] / rho0[i];
t_ave[i][2] = t_ave[i][2] / rho0[i];
}
}
gamma[i] = t_ave[i][0] * rho1[i] + t_ave[i][1] * rho2[i] + t_ave[i][2] * rho3[i];
if (rho0[i] > 0.0) {
gamma[i] = gamma[i] / (rho0[i] * rho0[i]);
}
Z = this->Z_meam[elti];
G = G_gam(gamma[i], this->ibar_meam[elti], errorflag);
if (errorflag != 0)
return;
get_shpfcn(this->lattce_meam[elti][elti], shp);
if (this->ibar_meam[elti] <= 0) {
Gbar = 1.0;
dGbar = 0.0;
} else {
if (this->mix_ref_t == 1) {
gam = (t_ave[i][0] * shp[0] + t_ave[i][1] * shp[1] + t_ave[i][2] * shp[2]) / (Z * Z);
} else {
gam = (this->t1_meam[elti] * shp[0] + this->t2_meam[elti] * shp[1] + this->t3_meam[elti] * shp[2]) /
(Z * Z);
}
Gbar = G_gam(gam, this->ibar_meam[elti], errorflag);
}
rho[i] = rho0[i] * G;
if (this->mix_ref_t == 1) {
if (this->ibar_meam[elti] <= 0) {
Gbar = 1.0;
dGbar = 0.0;
} else {
gam = (t_ave[i][0] * shp[0] + t_ave[i][1] * shp[1] + t_ave[i][2] * shp[2]) / (Z * Z);
Gbar = dG_gam(gam, this->ibar_meam[elti], dGbar);
}
rho_bkgd = this->rho0_meam[elti] * Z * Gbar;
} else {
if (this->bkgd_dyn == 1) {
rho_bkgd = this->rho0_meam[elti] * Z;
} else {
rho_bkgd = this->rho_ref_meam[elti];
}
}
rhob = rho[i] / rho_bkgd;
denom = 1.0 / rho_bkgd;
G = dG_gam(gamma[i], this->ibar_meam[elti], dG);
dgamma1[i] = (G - 2 * dG * gamma[i]) * denom;
if (!iszero(rho0[i])) {
dgamma2[i] = (dG / rho0[i]) * denom;
} else {
dgamma2[i] = 0.0;
}
// dgamma3 is nonzero only if we are using the "mixed" rule for
// computing t in the reference system (which is not correct, but
// included for backward compatibility
if (this->mix_ref_t == 1) {
dgamma3[i] = rho0[i] * G * dGbar / (Gbar * Z * Z) * denom;
} else {
dgamma3[i] = 0.0;
}
B = this->A_meam[elti] * this->Ec_meam[elti][elti];
if (!iszero(rhob)) {
if (this->emb_lin_neg == 1 && rhob <= 0) {
frhop[i] = -B;
} else {
frhop[i] = B * (log(rhob) + 1.0);
}
if (eflag_either != 0) {
if (eflag_global != 0) {
if (this->emb_lin_neg == 1 && rhob <= 0) {
*eng_vdwl = *eng_vdwl - B * rhob;
} else {
*eng_vdwl = *eng_vdwl + B * rhob * log(rhob);
}
}
if (eflag_atom != 0) {
if (this->emb_lin_neg == 1 && rhob <= 0) {
eatom[i] = eatom[i] - B * rhob;
} else {
eatom[i] = eatom[i] + B * rhob * log(rhob);
}
}
}
} else {
if (this->emb_lin_neg == 1) {
frhop[i] = -B;
} else {
frhop[i] = B;
}
}
}
}
}
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