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Change indexing of all MEAM element arrays

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- arrays in MEAM class
- eltind setting
- remove fmap translation
This commit is contained in:
Sebastian Hütter
2017-06-20 19:56:14 +02:00
parent c79dc53c6a
commit bb47fa8783
9 changed files with 89 additions and 98 deletions
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32
src/USER-MEAMC/meam_setup_done.cpp
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@ -26,7 +26,7 @@ MEAM::meam_setup_done(double* cutmax)
*cutmax = this->cutforce;
// Augment t1 term
for (int i = 1; i <= maxelt; i++)
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];
@ -71,9 +71,9 @@ MEAM::meam_setup_done(double* cutmax)
this->v3D[9] = 3;
this->v3D[10] = 1;
nv2 = 1;
for (m = 1; m <= this->neltypes; m++) {
for (n = m; n <= this->neltypes; n++) {
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;
@ -99,8 +99,8 @@ MEAM::alloyparams(void)
double eb;
// Loop over pairs
for (i = 1; i <= this->neltypes; i++) {
for (j = 1; i <= this->neltypes; i++) {
for (i = 0; i < this->neltypes; i++) {
for (j = 0; i < this->neltypes; i++) {
// 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)
@ -144,9 +144,9 @@ MEAM::alloyparams(void)
// 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 = 2; i <= this->neltypes; i++) {
for (j = 1; j <= i - 1; j++) {
for (k = 1; k <= this->neltypes; k++) {
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];
}
@ -157,9 +157,9 @@ MEAM::alloyparams(void)
// 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 = 2; i <= this->neltypes; i++) {
for (j = 1; j <= this->neltypes; j++) {
for (k = 1; k <= this->neltypes; 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);
@ -240,9 +240,9 @@ MEAM::compute_pair_meam(void)
"pair:phirar6");
// loop over pairs of element types
nv2 = 0;
for (a = 1; a <= this->neltypes; a++) {
for (b = a; b <= this->neltypes; b++) {
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;
@ -593,7 +593,7 @@ MEAM::compute_reference_density(void)
double rho0, rho0_2nn, arat, scrn;
// loop over element types
for (a = 1; a <= this->neltypes; a++) {
for (a = 0; a < this->neltypes; a++) {
Z = (int)this->Z_meam[a];
if (this->ibar_meam[a] <= 0)
Gbar = 1.0;