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meam_dens_final.cpp
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Thu, Jul 10, 10:26

meam_dens_final.cpp
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extern "C" {
#include "meam.h"
#include <math.h>
void G_gam(double Gamma, int ibar, double gsmooth_factor, double* G,
int* errorflag);
void dG_gam(double Gamma, int ibar, double gsmooth_factor, double* G,
double* dG);
// in meam_setup_done
void get_shpfcn(double* s /* s(3) */, lattice_t latt);
// Extern "C" declaration has the form:
//
// void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,
// int *, int *, int *,
// double *, double *, double *, double *, double *, double *,
// double *, double *, double *, double *, double *, double *,
// double *, double *, double *, double *, double *, int *);
//
// Call from pair_meam.cpp has the form:
//
// meam_dens_final_(&nlocal,&nmax,&eflag_either,&eflag_global,&eflag_atom,
// &eng_vdwl,eatom,ntype,type,fmap,
// &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],
// &arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],gamma,dgamma1,
// dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag);
//
void
meam_dens_final_(int* nlocal, int* nmax, int* eflag_either, int* eflag_global,
int* eflag_atom, double* eng_vdwl, double* eatom, int* ntype,
int* type, int* fmap, double* Arho1, double* Arho2,
double* Arho2b, double* Arho3, double* Arho3b, double* t_ave,
double* tsq_ave, double* Gamma, double* dGamma1,
double* dGamma2, double* dGamma3, double* rho, double* rho0,
double* rho1, double* rho2, double* rho3, double* fp,
int* errorflag)
{
arrdim2v(Arho1, 3, *nmax);
arrdim2v(Arho2, 6, *nmax);
arrdim2v(Arho3, 10, *nmax);
arrdim2v(Arho3b, 3, *nmax);
arrdim2v(t_ave, 3, *nmax);
arrdim2v(tsq_ave, 3, *nmax);
int i, elti;
int m;
double rhob, G, dG, Gbar, dGbar, gam, shp[3 + 1], Z;
double B, denom, rho_bkgd;
// Complete the calculation of density
for (i = 1; i <= *nlocal; i++) {
elti = arr1v(fmap, arr1v(type, i));
if (elti > 0) {
arr1v(rho1, i) = 0.0;
arr1v(rho2, i) = -1.0 / 3.0 * arr1v(Arho2b, i) * arr1v(Arho2b, i);
arr1v(rho3, i) = 0.0;
for (m = 1; m <= 3; m++) {
arr1v(rho1, i) =
arr1v(rho1, i) + arr2v(Arho1, m, i) * arr2v(Arho1, m, i);
arr1v(rho3, i) = arr1v(rho3, i) -
3.0 / 5.0 * arr2v(Arho3b, m, i) * arr2v(Arho3b, m, i);
}
for (m = 1; m <= 6; m++) {
arr1v(rho2, i) =
arr1v(rho2, i) +
meam_data.v2D[m] * arr2v(Arho2, m, i) * arr2v(Arho2, m, i);
}
for (m = 1; m <= 10; m++) {
arr1v(rho3, i) =
arr1v(rho3, i) +
meam_data.v3D[m] * arr2v(Arho3, m, i) * arr2v(Arho3, m, i);
}
if (arr1v(rho0, i) > 0.0) {
if (meam_data.ialloy == 1) {
arr2v(t_ave, 1, i) = arr2v(t_ave, 1, i) / arr2v(tsq_ave, 1, i);
arr2v(t_ave, 2, i) = arr2v(t_ave, 2, i) / arr2v(tsq_ave, 2, i);
arr2v(t_ave, 3, i) = arr2v(t_ave, 3, i) / arr2v(tsq_ave, 3, i);
} else if (meam_data.ialloy == 2) {
arr2v(t_ave, 1, i) = meam_data.t1_meam[elti];
arr2v(t_ave, 2, i) = meam_data.t2_meam[elti];
arr2v(t_ave, 3, i) = meam_data.t3_meam[elti];
} else {
arr2v(t_ave, 1, i) = arr2v(t_ave, 1, i) / arr1v(rho0, i);
arr2v(t_ave, 2, i) = arr2v(t_ave, 2, i) / arr1v(rho0, i);
arr2v(t_ave, 3, i) = arr2v(t_ave, 3, i) / arr1v(rho0, i);
}
}
arr1v(Gamma, i) = arr2v(t_ave, 1, i) * arr1v(rho1, i) +
arr2v(t_ave, 2, i) * arr1v(rho2, i) +
arr2v(t_ave, 3, i) * arr1v(rho3, i);
if (arr1v(rho0, i) > 0.0) {
arr1v(Gamma, i) = arr1v(Gamma, i) / (arr1v(rho0, i) * arr1v(rho0, i));
}
Z = meam_data.Z_meam[elti];
G_gam(arr1v(Gamma, i), meam_data.ibar_meam[elti],
meam_data.gsmooth_factor, &G, errorflag);
if (*errorflag != 0)
return;
get_shpfcn(shp, meam_data.lattce_meam[elti][elti]);
if (meam_data.ibar_meam[elti] <= 0) {
Gbar = 1.0;
dGbar = 0.0;
} else {
if (meam_data.mix_ref_t == 1) {
gam = (arr2v(t_ave, 1, i) * shp[1] + arr2v(t_ave, 2, i) * shp[2] +
arr2v(t_ave, 3, i) * shp[3]) /
(Z * Z);
} else {
gam = (meam_data.t1_meam[elti] * shp[1] +
meam_data.t2_meam[elti] * shp[2] +
meam_data.t3_meam[elti] * shp[3]) /
(Z * Z);
}
G_gam(gam, meam_data.ibar_meam[elti], meam_data.gsmooth_factor, &Gbar,
errorflag);
}
arr1v(rho, i) = arr1v(rho0, i) * G;
if (meam_data.mix_ref_t == 1) {
if (meam_data.ibar_meam[elti] <= 0) {
Gbar = 1.0;
dGbar = 0.0;
} else {
gam = (arr2v(t_ave, 1, i) * shp[1] + arr2v(t_ave, 2, i) * shp[2] +
arr2v(t_ave, 3, i) * shp[3]) /
(Z * Z);
dG_gam(gam, meam_data.ibar_meam[elti], meam_data.gsmooth_factor,
&Gbar, &dGbar);
}
rho_bkgd = meam_data.rho0_meam[elti] * Z * Gbar;
} else {
if (meam_data.bkgd_dyn == 1) {
rho_bkgd = meam_data.rho0_meam[elti] * Z;
} else {
rho_bkgd = meam_data.rho_ref_meam[elti];
}
}
rhob = arr1v(rho, i) / rho_bkgd;
denom = 1.0 / rho_bkgd;
dG_gam(arr1v(Gamma, i), meam_data.ibar_meam[elti],
meam_data.gsmooth_factor, &G, &dG);
arr1v(dGamma1, i) = (G - 2 * dG * arr1v(Gamma, i)) * denom;
if (!iszero(arr1v(rho0, i))) {
arr1v(dGamma2, i) = (dG / arr1v(rho0, i)) * denom;
} else {
arr1v(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 (meam_data.mix_ref_t == 1) {
arr1v(dGamma3, i) = arr1v(rho0, i) * G * dGbar / (Gbar * Z * Z) * denom;
} else {
arr1v(dGamma3, i) = 0.0;
}
B = meam_data.A_meam[elti] * meam_data.Ec_meam[elti][elti];
if (!iszero(rhob)) {
if (meam_data.emb_lin_neg == 1 && rhob <= 0) {
arr1v(fp, i) = -B;
} else {
arr1v(fp, i) = B * (log(rhob) + 1.0);
}
if (*eflag_either != 0) {
if (*eflag_global != 0) {
if (meam_data.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 (meam_data.emb_lin_neg == 1 && rhob <= 0) {
arr1v(eatom, i) = arr1v(eatom, i) - B * rhob;
} else {
arr1v(eatom, i) = arr1v(eatom, i) + B * rhob * log(rhob);
}
}
}
} else {
if (meam_data.emb_lin_neg == 1) {
arr1v(fp, i) = -B;
} else {
arr1v(fp, i) = B;
}
}
}
}
}
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
void
G_gam(double Gamma, int ibar, double gsmooth_factor, double* G, int* errorflag)
{
// Compute G(Gamma) based on selection flag ibar:
// 0 => G = sqrt(1+Gamma)
// 1 => G = exp(Gamma/2)
// 2 => not implemented
// 3 => G = 2/(1+exp(-Gamma))
// 4 => G = sqrt(1+Gamma)
// -5 => G = +-sqrt(abs(1+Gamma))
double gsmooth_switchpoint;
if (ibar == 0 || ibar == 4) {
gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
if (Gamma < gsmooth_switchpoint) {
// e.g. gsmooth_factor is 99, {:
// gsmooth_switchpoint = -0.99
// G = 0.01*(-0.99/Gamma)**99
*G = 1 / (gsmooth_factor + 1) *
pow((gsmooth_switchpoint / Gamma), gsmooth_factor);
*G = sqrt(*G);
} else {
*G = sqrt(1.0 + Gamma);
}
} else if (ibar == 1) {
*G = fm_exp(Gamma / 2.0);
} else if (ibar == 3) {
*G = 2.0 / (1.0 + exp(-Gamma));
} else if (ibar == -5) {
if ((1.0 + Gamma) >= 0) {
*G = sqrt(1.0 + Gamma);
} else {
*G = -sqrt(-1.0 - Gamma);
}
} else {
*errorflag = 1;
}
}
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
void
dG_gam(double Gamma, int ibar, double gsmooth_factor, double* G, double* dG)
{
// Compute G(Gamma) and dG(gamma) based on selection flag ibar:
// 0 => G = sqrt(1+Gamma)
// 1 => G = fm_exp(Gamma/2)
// 2 => not implemented
// 3 => G = 2/(1+fm_exp(-Gamma))
// 4 => G = sqrt(1+Gamma)
// -5 => G = +-sqrt(abs(1+Gamma))
double gsmooth_switchpoint;
if (ibar == 0 || ibar == 4) {
gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
if (Gamma < gsmooth_switchpoint) {
// e.g. gsmooth_factor is 99, {:
// gsmooth_switchpoint = -0.99
// G = 0.01*(-0.99/Gamma)**99
*G = 1 / (gsmooth_factor + 1) *
pow((gsmooth_switchpoint / Gamma), gsmooth_factor);
*G = sqrt(*G);
*dG = -gsmooth_factor * *G / (2.0 * Gamma);
} else {
*G = sqrt(1.0 + Gamma);
*dG = 1.0 / (2.0 * *G);
}
} else if (ibar == 1) {
*G = fm_exp(Gamma / 2.0);
*dG = *G / 2.0;
} else if (ibar == 3) {
*G = 2.0 / (1.0 + fm_exp(-Gamma));
*dG = *G * (2.0 - *G) / 2;
} else if (ibar == -5) {
if ((1.0 + Gamma) >= 0) {
*G = sqrt(1.0 + Gamma);
*dG = 1.0 / (2.0 * *G);
} else {
*G = -sqrt(-1.0 - Gamma);
*dG = -1.0 / (2.0 * *G);
}
}
}
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
}

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