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lammps/src/USER-MEAMC/meam_setup_done.cpp
Axel Kohlmeyer c5044d6484 continuing include file handling cleanup
2019-07-10 08:49:16 -04:00

764 lines
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#include "meam.h"
#include <cmath>
#include <cstddef>
#include <algorithm>
#include "math_special.h"
#include "memory.h"
using namespace LAMMPS_NS;
void
MEAM::meam_setup_done(double* cutmax)
{
int nv2, nv3, m, n, p;
// Force cutoff
this->cutforce = this->rc_meam;
this->cutforcesq = this->cutforce * this->cutforce;
// Pass cutoff back to calling program
*cutmax = this->cutforce;
// Augment t1 term
for (int i = 0; i < maxelt; i++)
this->t1_meam[i] = this->t1_meam[i] + this->augt1 * 3.0 / 5.0 * this->t3_meam[i];
// Compute off-diagonal alloy parameters
alloyparams();
// indices and factors for Voight notation
nv2 = 0;
nv3 = 0;
for (m = 0; m < 3; m++) {
for (n = m; n < 3; n++) {
this->vind2D[m][n] = nv2;
this->vind2D[n][m] = nv2;
nv2 = nv2 + 1;
for (p = n; p < 3; p++) {
this->vind3D[m][n][p] = nv3;
this->vind3D[m][p][n] = nv3;
this->vind3D[n][m][p] = nv3;
this->vind3D[n][p][m] = nv3;
this->vind3D[p][m][n] = nv3;
this->vind3D[p][n][m] = nv3;
nv3 = nv3 + 1;
}
}
}
this->v2D[0] = 1;
this->v2D[1] = 2;
this->v2D[2] = 2;
this->v2D[3] = 1;
this->v2D[4] = 2;
this->v2D[5] = 1;
this->v3D[0] = 1;
this->v3D[1] = 3;
this->v3D[2] = 3;
this->v3D[3] = 3;
this->v3D[4] = 6;
this->v3D[5] = 3;
this->v3D[6] = 1;
this->v3D[7] = 3;
this->v3D[8] = 3;
this->v3D[9] = 1;
nv2 = 0;
for (m = 0; m < this->neltypes; m++) {
for (n = m; n < this->neltypes; n++) {
this->eltind[m][n] = nv2;
this->eltind[n][m] = nv2;
nv2 = nv2 + 1;
}
}
// Compute background densities for reference structure
compute_reference_density();
// Compute pair potentials and setup arrays for interpolation
this->nr = 1000;
this->dr = 1.1 * this->rc_meam / this->nr;
compute_pair_meam();
}
// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
// Fill off-diagonal alloy parameters
void
MEAM::alloyparams(void)
{
int i, j, k;
double eb;
// Loop over pairs
for (i = 0; i < this->neltypes; i++) {
for (j = 0; j < this->neltypes; j++) {
// Treat off-diagonal pairs
// If i>j, set all equal to i<j case (which has aready been set,
// here or in the input file)
if (i > j) {
this->re_meam[i][j] = this->re_meam[j][i];
this->Ec_meam[i][j] = this->Ec_meam[j][i];
this->alpha_meam[i][j] = this->alpha_meam[j][i];
this->lattce_meam[i][j] = this->lattce_meam[j][i];
this->nn2_meam[i][j] = this->nn2_meam[j][i];
// If i<j and term is unset, use default values (e.g. mean of i-i and
// j-j)
} else if (j > i) {
if (iszero(this->Ec_meam[i][j])) {
if (this->lattce_meam[i][j] == L12)
this->Ec_meam[i][j] =
(3 * this->Ec_meam[i][i] + this->Ec_meam[j][j]) / 4.0 - this->delta_meam[i][j];
else if (this->lattce_meam[i][j] == C11) {
if (this->lattce_meam[i][i] == DIA)
this->Ec_meam[i][j] =
(2 * this->Ec_meam[i][i] + this->Ec_meam[j][j]) / 3.0 - this->delta_meam[i][j];
else
this->Ec_meam[i][j] =
(this->Ec_meam[i][i] + 2 * this->Ec_meam[j][j]) / 3.0 - this->delta_meam[i][j];
} else
this->Ec_meam[i][j] = (this->Ec_meam[i][i] + this->Ec_meam[j][j]) / 2.0 - this->delta_meam[i][j];
}
if (iszero(this->alpha_meam[i][j]))
this->alpha_meam[i][j] = (this->alpha_meam[i][i] + this->alpha_meam[j][j]) / 2.0;
if (iszero(this->re_meam[i][j]))
this->re_meam[i][j] = (this->re_meam[i][i] + this->re_meam[j][j]) / 2.0;
}
}
}
// Cmin[i][k][j] is symmetric in i-j, but not k. For all triplets
// where i>j, set equal to the i<j element. Likewise for Cmax.
for (i = 1; i < this->neltypes; i++) {
for (j = 0; j < i; j++) {
for (k = 0; k < this->neltypes; k++) {
this->Cmin_meam[i][j][k] = this->Cmin_meam[j][i][k];
this->Cmax_meam[i][j][k] = this->Cmax_meam[j][i][k];
}
}
}
// ebound gives the squared distance such that, for rik2 or rjk2>ebound,
// atom k definitely lies outside the screening function ellipse (so
// there is no need to calculate its effects). Here, compute it for all
// triplets [i][j][k] so that ebound[i][j] is the maximized over k
for (i = 0; i < this->neltypes; i++) {
for (j = 0; j < this->neltypes; j++) {
for (k = 0; k < this->neltypes; k++) {
eb = (this->Cmax_meam[i][j][k] * this->Cmax_meam[i][j][k]) / (4.0 * (this->Cmax_meam[i][j][k] - 1.0));
this->ebound_meam[i][j] = std::max(this->ebound_meam[i][j], eb);
}
}
}
}
//-----------------------------------------------------------------------
// compute MEAM pair potential for each pair of element types
//
void
MEAM::compute_pair_meam(void)
{
double r /*ununsed:, temp*/;
int j, a, b, nv2;
double astar, frac, phizbl;
int n, nmax, Z1, Z2;
double arat, rarat, scrn, scrn2;
double phiaa, phibb /*unused:,phitmp*/;
double C, s111, s112, s221, S11, S22;
// check for previously allocated arrays and free them
if (this->phir != NULL)
memory->destroy(this->phir);
if (this->phirar != NULL)
memory->destroy(this->phirar);
if (this->phirar1 != NULL)
memory->destroy(this->phirar1);
if (this->phirar2 != NULL)
memory->destroy(this->phirar2);
if (this->phirar3 != NULL)
memory->destroy(this->phirar3);
if (this->phirar4 != NULL)
memory->destroy(this->phirar4);
if (this->phirar5 != NULL)
memory->destroy(this->phirar5);
if (this->phirar6 != NULL)
memory->destroy(this->phirar6);
// allocate memory for array that defines the potential
memory->create(this->phir, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phir");
// allocate coeff memory
memory->create(this->phirar, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar");
memory->create(this->phirar1, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar1");
memory->create(this->phirar2, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar2");
memory->create(this->phirar3, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar3");
memory->create(this->phirar4, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar4");
memory->create(this->phirar5, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar5");
memory->create(this->phirar6, (this->neltypes * (this->neltypes + 1)) / 2, this->nr, "pair:phirar6");
// loop over pairs of element types
nv2 = 0;
for (a = 0; a < this->neltypes; a++) {
for (b = a; b < this->neltypes; b++) {
// loop over r values and compute
for (j = 0; j < this->nr; j++) {
r = j * this->dr;
this->phir[nv2][j] = phi_meam(r, a, b);
// if using second-nearest neighbor, solve recursive problem
// (see Lee and Baskes, PRB 62(13):8564 eqn.(21))
if (this->nn2_meam[a][b] == 1) {
Z1 = get_Zij(this->lattce_meam[a][b]);
Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[a][a][b],
this->Cmax_meam[a][a][b], arat, scrn);
// The B1, B2, and L12 cases with NN2 have a trick to them; we need to
// compute the contributions from second nearest neighbors, like a-a
// pairs, but need to include NN2 contributions to those pairs as
// well.
if (this->lattce_meam[a][b] == B1 || this->lattce_meam[a][b] == B2 ||
this->lattce_meam[a][b] == L12 || this->lattce_meam[a][b] == DIA) {
rarat = r * arat;
// phi_aa
phiaa = phi_meam(rarat, a, a);
Z1 = get_Zij(this->lattce_meam[a][a]);
Z2 = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
this->Cmax_meam[a][a][a], arat, scrn);
nmax = 10;
if (scrn > 0.0) {
for (n = 1; n <= nmax; n++) {
phiaa = phiaa + pow((-Z2 * scrn / Z1), n) * phi_meam(rarat * pow(arat, n), a, a);
}
}
// phi_bb
phibb = phi_meam(rarat, b, b);
Z1 = get_Zij(this->lattce_meam[b][b]);
Z2 = get_Zij2(this->lattce_meam[b][b], this->Cmin_meam[b][b][b],
this->Cmax_meam[b][b][b], arat, scrn);
nmax = 10;
if (scrn > 0.0) {
for (n = 1; n <= nmax; n++) {
phibb = phibb + pow((-Z2 * scrn / Z1), n) * phi_meam(rarat * pow(arat, n), b, b);
}
}
if (this->lattce_meam[a][b] == B1 || this->lattce_meam[a][b] == B2 ||
this->lattce_meam[a][b] == DIA) {
// Add contributions to the B1 or B2 potential
Z1 = get_Zij(this->lattce_meam[a][b]);
Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[a][a][b],
this->Cmax_meam[a][a][b], arat, scrn);
this->phir[nv2][j] = this->phir[nv2][j] - Z2 * scrn / (2 * Z1) * phiaa;
Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[b][b][a],
this->Cmax_meam[b][b][a], arat, scrn2);
this->phir[nv2][j] = this->phir[nv2][j] - Z2 * scrn2 / (2 * Z1) * phibb;
} else if (this->lattce_meam[a][b] == L12) {
// The L12 case has one last trick; we have to be careful to
// compute
// the correct screening between 2nd-neighbor pairs. 1-1
// second-neighbor pairs are screened by 2 type 1 atoms and
// two type
// 2 atoms. 2-2 second-neighbor pairs are screened by 4 type
// 1
// atoms.
C = 1.0;
get_sijk(C, a, a, a, &s111);
get_sijk(C, a, a, b, &s112);
get_sijk(C, b, b, a, &s221);
S11 = s111 * s111 * s112 * s112;
S22 = pow(s221, 4);
this->phir[nv2][j] = this->phir[nv2][j] - 0.75 * S11 * phiaa - 0.25 * S22 * phibb;
}
} else {
nmax = 10;
for (n = 1; n <= nmax; n++) {
this->phir[nv2][j] =
this->phir[nv2][j] + pow((-Z2 * scrn / Z1), n) * phi_meam(r * pow(arat, n), a, b);
}
}
}
// For Zbl potential:
// if astar <= -3
// potential is zbl potential
// else if -3 < astar < -1
// potential is linear combination with zbl potential
// endif
if (this->zbl_meam[a][b] == 1) {
astar = this->alpha_meam[a][b] * (r / this->re_meam[a][b] - 1.0);
if (astar <= -3.0)
this->phir[nv2][j] = zbl(r, this->ielt_meam[a], this->ielt_meam[b]);
else if (astar > -3.0 && astar < -1.0) {
frac = fcut(1 - (astar + 1.0) / (-3.0 + 1.0));
phizbl = zbl(r, this->ielt_meam[a], this->ielt_meam[b]);
this->phir[nv2][j] = frac * this->phir[nv2][j] + (1 - frac) * phizbl;
}
}
}
// call interpolation
interpolate_meam(nv2);
nv2 = nv2 + 1;
}
}
}
//----------------------------------------------------------------------c
// Compute MEAM pair potential for distance r, element types a and b
//
double
MEAM::phi_meam(double r, int a, int b)
{
/*unused:double a1,a2,a12;*/
double t11av, t21av, t31av, t12av, t22av, t32av;
double G1, G2, s1[3], s2[3], rho0_1, rho0_2;
double Gam1, Gam2, Z1, Z2;
double rhobar1, rhobar2, F1, F2, dF;
double rho01, rho11, rho21, rho31;
double rho02, rho12, rho22, rho32;
double scalfac, phiaa, phibb;
double Eu;
double arat, scrn /*unused:,scrn2*/;
int Z12, errorflag;
int n, nmax, Z1nn, Z2nn;
lattice_t latta /*unused:,lattb*/;
double rho_bkgd1, rho_bkgd2;
double phi_m = 0.0;
// Equation numbers below refer to:
// I. Huang et.al., Modelling simul. Mater. Sci. Eng. 3:615
// get number of neighbors in the reference structure
// Nref[i][j] = # of i's neighbors of type j
Z12 = get_Zij(this->lattce_meam[a][b]);
get_densref(r, a, b, &rho01, &rho11, &rho21, &rho31, &rho02, &rho12, &rho22, &rho32);
// if densities are too small, numerical problems may result; just return zero
if (rho01 <= 1e-14 && rho02 <= 1e-14)
return 0.0;
// calculate average weighting factors for the reference structure
if (this->lattce_meam[a][b] == C11) {
if (this->ialloy == 2) {
t11av = this->t1_meam[a];
t12av = this->t1_meam[b];
t21av = this->t2_meam[a];
t22av = this->t2_meam[b];
t31av = this->t3_meam[a];
t32av = this->t3_meam[b];
} else {
scalfac = 1.0 / (rho01 + rho02);
t11av = scalfac * (this->t1_meam[a] * rho01 + this->t1_meam[b] * rho02);
t12av = t11av;
t21av = scalfac * (this->t2_meam[a] * rho01 + this->t2_meam[b] * rho02);
t22av = t21av;
t31av = scalfac * (this->t3_meam[a] * rho01 + this->t3_meam[b] * rho02);
t32av = t31av;
}
} else {
// average weighting factors for the reference structure, eqn. I.8
get_tavref(&t11av, &t21av, &t31av, &t12av, &t22av, &t32av, this->t1_meam[a], this->t2_meam[a],
this->t3_meam[a], this->t1_meam[b], this->t2_meam[b], this->t3_meam[b], r, a, b,
this->lattce_meam[a][b]);
}
// for c11b structure, calculate background electron densities
if (this->lattce_meam[a][b] == C11) {
latta = this->lattce_meam[a][a];
if (latta == DIA) {
rhobar1 = MathSpecial::square((Z12 / 2) * (rho02 + rho01))
+ t11av * MathSpecial::square(rho12 - rho11)
+ t21av / 6.0 * MathSpecial::square(rho22 + rho21)
+ 121.0 / 40.0 * t31av * MathSpecial::square(rho32 - rho31);
rhobar1 = sqrt(rhobar1);
rhobar2 = MathSpecial::square(Z12 * rho01) + 2.0 / 3.0 * t21av * MathSpecial::square(rho21);
rhobar2 = sqrt(rhobar2);
} else {
rhobar2 = MathSpecial::square((Z12 / 2) * (rho01 + rho02))
+ t12av * MathSpecial::square(rho11 - rho12)
+ t22av / 6.0 * MathSpecial::square(rho21 + rho22)
+ 121.0 / 40.0 * t32av * MathSpecial::square(rho31 - rho32);
rhobar2 = sqrt(rhobar2);
rhobar1 = MathSpecial::square(Z12 * rho02) + 2.0 / 3.0 * t22av * MathSpecial::square(rho22);
rhobar1 = sqrt(rhobar1);
}
} else {
// for other structures, use formalism developed in Huang's paper
//
// composition-dependent scaling, equation I.7
// If using mixing rule for t, apply to reference structure; else
// use precomputed values
if (this->mix_ref_t == 1) {
Z1 = this->Z_meam[a];
Z2 = this->Z_meam[b];
if (this->ibar_meam[a] <= 0)
G1 = 1.0;
else {
get_shpfcn(this->lattce_meam[a][a], s1);
Gam1 = (s1[0] * t11av + s1[1] * t21av + s1[2] * t31av) / (Z1 * Z1);
G1 = G_gam(Gam1, this->ibar_meam[a], errorflag);
}
if (this->ibar_meam[b] <= 0)
G2 = 1.0;
else {
get_shpfcn(this->lattce_meam[b][b], s2);
Gam2 = (s2[0] * t12av + s2[1] * t22av + s2[2] * t32av) / (Z2 * Z2);
G2 = G_gam(Gam2, this->ibar_meam[b], errorflag);
}
rho0_1 = this->rho0_meam[a] * Z1 * G1;
rho0_2 = this->rho0_meam[b] * Z2 * G2;
}
Gam1 = (t11av * rho11 + t21av * rho21 + t31av * rho31);
if (rho01 < 1.0e-14)
Gam1 = 0.0;
else
Gam1 = Gam1 / (rho01 * rho01);
Gam2 = (t12av * rho12 + t22av * rho22 + t32av * rho32);
if (rho02 < 1.0e-14)
Gam2 = 0.0;
else
Gam2 = Gam2 / (rho02 * rho02);
G1 = G_gam(Gam1, this->ibar_meam[a], errorflag);
G2 = G_gam(Gam2, this->ibar_meam[b], errorflag);
if (this->mix_ref_t == 1) {
rho_bkgd1 = rho0_1;
rho_bkgd2 = rho0_2;
} else {
if (this->bkgd_dyn == 1) {
rho_bkgd1 = this->rho0_meam[a] * this->Z_meam[a];
rho_bkgd2 = this->rho0_meam[b] * this->Z_meam[b];
} else {
rho_bkgd1 = this->rho_ref_meam[a];
rho_bkgd2 = this->rho_ref_meam[b];
}
}
rhobar1 = rho01 / rho_bkgd1 * G1;
rhobar2 = rho02 / rho_bkgd2 * G2;
}
// compute embedding functions, eqn I.5
F1 = embedding(this->A_meam[a], this->Ec_meam[a][a], rhobar1, dF);
F2 = embedding(this->A_meam[b], this->Ec_meam[b][b], rhobar2, dF);
// compute Rose function, I.16
Eu = erose(r, this->re_meam[a][b], this->alpha_meam[a][b], this->Ec_meam[a][b], this->repuls_meam[a][b],
this->attrac_meam[a][b], this->erose_form);
// calculate the pair energy
if (this->lattce_meam[a][b] == C11) {
latta = this->lattce_meam[a][a];
if (latta == DIA) {
phiaa = phi_meam(r, a, a);
phi_m = (3 * Eu - F2 - 2 * F1 - 5 * phiaa) / Z12;
} else {
phibb = phi_meam(r, b, b);
phi_m = (3 * Eu - F1 - 2 * F2 - 5 * phibb) / Z12;
}
} else if (this->lattce_meam[a][b] == L12) {
phiaa = phi_meam(r, a, a);
// account for second neighbor a-a potential here...
Z1nn = get_Zij(this->lattce_meam[a][a]);
Z2nn = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
this->Cmax_meam[a][a][a], arat, scrn);
nmax = 10;
if (scrn > 0.0) {
for (n = 1; n <= nmax; n++) {
phiaa = phiaa + pow((-Z2nn * scrn / Z1nn), n) * phi_meam(r * pow(arat, n), a, a);
}
}
phi_m = Eu / 3.0 - F1 / 4.0 - F2 / 12.0 - phiaa;
} else {
//
// potential is computed from Rose function and embedding energy
phi_m = (2 * Eu - F1 - F2) / Z12;
//
}
// if r = 0, just return 0
if (iszero(r)) {
phi_m = 0.0;
}
return phi_m;
}
//----------------------------------------------------------------------c
// Compute background density for reference structure of each element
void
MEAM::compute_reference_density(void)
{
int a, Z, Z2, errorflag;
double gam, Gbar, shp[3];
double rho0, rho0_2nn, arat, scrn;
// loop over element types
for (a = 0; a < this->neltypes; a++) {
Z = (int)this->Z_meam[a];
if (this->ibar_meam[a] <= 0)
Gbar = 1.0;
else {
get_shpfcn(this->lattce_meam[a][a], shp);
gam = (this->t1_meam[a] * shp[0] + this->t2_meam[a] * shp[1] + this->t3_meam[a] * shp[2]) / (Z * Z);
Gbar = G_gam(gam, this->ibar_meam[a], errorflag);
}
// The zeroth order density in the reference structure, with
// equilibrium spacing, is just the number of first neighbors times
// the rho0_meam coefficient...
rho0 = this->rho0_meam[a] * Z;
// ...unless we have unscreened second neighbors, in which case we
// add on the contribution from those (accounting for partial
// screening)
if (this->nn2_meam[a][a] == 1) {
Z2 = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
this->Cmax_meam[a][a][a], arat, scrn);
rho0_2nn = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * (arat - 1));
rho0 = rho0 + Z2 * rho0_2nn * scrn;
}
this->rho_ref_meam[a] = rho0 * Gbar;
}
}
//------------------------------------------------------------------------------c
// Average weighting factors for the reference structure
void
MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, double* t22av, double* t32av,
double t11, double t21, double t31, double t12, double t22, double t32, double r, int a,
int b, lattice_t latt)
{
double rhoa01, rhoa02, a1, a2, rho01 /*,rho02*/;
// For ialloy = 2, no averaging is done
if (this->ialloy == 2) {
*t11av = t11;
*t21av = t21;
*t31av = t31;
*t12av = t12;
*t22av = t22;
*t32av = t32;
} else if (latt == FCC || latt == BCC || latt == DIA || latt == HCP || latt == B1 || latt == DIM || latt == B2) {
// all neighbors are of the opposite type
*t11av = t12;
*t21av = t22;
*t31av = t32;
*t12av = t11;
*t22av = t21;
*t32av = t31;
} else {
a1 = r / this->re_meam[a][a] - 1.0;
a2 = r / this->re_meam[b][b] - 1.0;
rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
if (latt == L12) {
rho01 = 8 * rhoa01 + 4 * rhoa02;
*t11av = (8 * t11 * rhoa01 + 4 * t12 * rhoa02) / rho01;
*t12av = t11;
*t21av = (8 * t21 * rhoa01 + 4 * t22 * rhoa02) / rho01;
*t22av = t21;
*t31av = (8 * t31 * rhoa01 + 4 * t32 * rhoa02) / rho01;
*t32av = t31;
} else {
// call error('Lattice not defined in get_tavref.')
}
}
}
//------------------------------------------------------------------------------c
void
MEAM::get_sijk(double C, int i, int j, int k, double* sijk)
{
double x;
x = (C - this->Cmin_meam[i][j][k]) / (this->Cmax_meam[i][j][k] - this->Cmin_meam[i][j][k]);
*sijk = fcut(x);
}
//------------------------------------------------------------------------------c
// Calculate density functions, assuming reference configuration
void
MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double* rho21, double* rho31,
double* rho02, double* rho12, double* rho22, double* rho32)
{
double a1, a2;
double s[3];
lattice_t lat;
int Zij2nn;
double rhoa01nn, rhoa02nn;
double rhoa01, rhoa11, rhoa21, rhoa31;
double rhoa02, rhoa12, rhoa22, rhoa32;
double arat, scrn, denom;
double C, s111, s112, s221, S11, S22;
a1 = r / this->re_meam[a][a] - 1.0;
a2 = r / this->re_meam[b][b] - 1.0;
rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa11 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta1_meam[a] * a1);
rhoa21 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta2_meam[a] * a1);
rhoa31 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta3_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
rhoa12 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta1_meam[b] * a2);
rhoa22 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta2_meam[b] * a2);
rhoa32 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta3_meam[b] * a2);
lat = this->lattce_meam[a][b];
*rho11 = 0.0;
*rho21 = 0.0;
*rho31 = 0.0;
*rho12 = 0.0;
*rho22 = 0.0;
*rho32 = 0.0;
if (lat == FCC) {
*rho01 = 12.0 * rhoa02;
*rho02 = 12.0 * rhoa01;
} else if (lat == BCC) {
*rho01 = 8.0 * rhoa02;
*rho02 = 8.0 * rhoa01;
} else if (lat == B1) {
*rho01 = 6.0 * rhoa02;
*rho02 = 6.0 * rhoa01;
} else if (lat == DIA) {
*rho01 = 4.0 * rhoa02;
*rho02 = 4.0 * rhoa01;
*rho31 = 32.0 / 9.0 * rhoa32 * rhoa32;
*rho32 = 32.0 / 9.0 * rhoa31 * rhoa31;
} else if (lat == HCP) {
*rho01 = 12 * rhoa02;
*rho02 = 12 * rhoa01;
*rho31 = 1.0 / 3.0 * rhoa32 * rhoa32;
*rho32 = 1.0 / 3.0 * rhoa31 * rhoa31;
} else if (lat == DIM) {
get_shpfcn(DIM, s);
*rho01 = rhoa02;
*rho02 = rhoa01;
*rho11 = s[0] * rhoa12 * rhoa12;
*rho12 = s[0] * rhoa11 * rhoa11;
*rho21 = s[1] * rhoa22 * rhoa22;
*rho22 = s[1] * rhoa21 * rhoa21;
*rho31 = s[2] * rhoa32 * rhoa32;
*rho32 = s[2] * rhoa31 * rhoa31;
} else if (lat == C11) {
*rho01 = rhoa01;
*rho02 = rhoa02;
*rho11 = rhoa11;
*rho12 = rhoa12;
*rho21 = rhoa21;
*rho22 = rhoa22;
*rho31 = rhoa31;
*rho32 = rhoa32;
} else if (lat == L12) {
*rho01 = 8 * rhoa01 + 4 * rhoa02;
*rho02 = 12 * rhoa01;
if (this->ialloy == 1) {
*rho21 = 8. / 3. * MathSpecial::square(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b]);
denom = 8 * rhoa01 * MathSpecial::square(this->t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(this->t2_meam[b]);
if (denom > 0.)
*rho21 = *rho21 / denom * *rho01;
} else
*rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
} else if (lat == B2) {
*rho01 = 8.0 * rhoa02;
*rho02 = 8.0 * rhoa01;
} else {
// call error('Lattice not defined in get_densref.')
}
if (this->nn2_meam[a][b] == 1) {
Zij2nn = get_Zij2(lat, this->Cmin_meam[a][a][b], this->Cmax_meam[a][a][b], arat, scrn);
a1 = arat * r / this->re_meam[a][a] - 1.0;
a2 = arat * r / this->re_meam[b][b] - 1.0;
rhoa01nn = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa02nn = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
if (lat == L12) {
// As usual, L12 thinks it's special; we need to be careful computing
// the screening functions
C = 1.0;
get_sijk(C, a, a, a, &s111);
get_sijk(C, a, a, b, &s112);
get_sijk(C, b, b, a, &s221);
S11 = s111 * s111 * s112 * s112;
S22 = s221 * s221 * s221 * s221;
*rho01 = *rho01 + 6 * S11 * rhoa01nn;
*rho02 = *rho02 + 6 * S22 * rhoa02nn;
} else {
// For other cases, assume that second neighbor is of same type,
// first neighbor may be of different type
*rho01 = *rho01 + Zij2nn * scrn * rhoa01nn;
// Assume Zij2nn and arat don't depend on order, but scrn might
Zij2nn = get_Zij2(lat, this->Cmin_meam[b][b][a], this->Cmax_meam[b][b][a], arat, scrn);
*rho02 = *rho02 + Zij2nn * scrn * rhoa02nn;
}
}
}
void
MEAM::interpolate_meam(int ind)
{
int j;
double drar;
// map to coefficient space
this->nrar = this->nr;
drar = this->dr;
this->rdrar = 1.0 / drar;
// phir interp
for (j = 0; j < this->nrar; j++) {
this->phirar[ind][j] = this->phir[ind][j];
}
this->phirar1[ind][0] = this->phirar[ind][1] - this->phirar[ind][0];
this->phirar1[ind][1] = 0.5 * (this->phirar[ind][2] - this->phirar[ind][0]);
this->phirar1[ind][this->nrar - 2] =
0.5 * (this->phirar[ind][this->nrar - 1] - this->phirar[ind][this->nrar - 3]);
this->phirar1[ind][this->nrar - 1] = 0.0;
for (j = 2; j < this->nrar - 2; j++) {
this->phirar1[ind][j] = ((this->phirar[ind][j - 2] - this->phirar[ind][j + 2]) +
8.0 * (this->phirar[ind][j + 1] - this->phirar[ind][j - 1])) /
12.;
}
for (j = 0; j < this->nrar - 1; j++) {
this->phirar2[ind][j] = 3.0 * (this->phirar[ind][j + 1] - this->phirar[ind][j]) -
2.0 * this->phirar1[ind][j] - this->phirar1[ind][j + 1];
this->phirar3[ind][j] = this->phirar1[ind][j] + this->phirar1[ind][j + 1] -
2.0 * (this->phirar[ind][j + 1] - this->phirar[ind][j]);
}
this->phirar2[ind][this->nrar - 1] = 0.0;
this->phirar3[ind][this->nrar - 1] = 0.0;
for (j = 0; j < this->nrar; j++) {
this->phirar4[ind][j] = this->phirar1[ind][j] / drar;
this->phirar5[ind][j] = 2.0 * this->phirar2[ind][j] / drar;
this->phirar6[ind][j] = 3.0 * this->phirar3[ind][j] / drar;
}
}
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