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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4004 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-04-15 14:48:35 +00:00
parent af0e216d6a
commit 7bf17b60c5
1 changed files with 40 additions and 23 deletions
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63
src/OPT/pair_eam_opt.h
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@ -115,15 +115,21 @@ void PairEAMOpt::eval()
(fast_alpha_t*) malloc(ntypes2*(nr+1)*sizeof(fast_alpha_t));
for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
fast_alpha_t* __restrict__ tab = &fast_alpha[i*ntypes*nr+j*nr];
for(int m = 1; m <= nr; m++) {
tab[m].rhor0i = rhor_spline[type2rhor[i+1][j+1]][m][6];
tab[m].rhor1i = rhor_spline[type2rhor[i+1][j+1]][m][5];
tab[m].rhor2i = rhor_spline[type2rhor[i+1][j+1]][m][4];
tab[m].rhor3i = rhor_spline[type2rhor[i+1][j+1]][m][3];
tab[m].rhor0j = rhor_spline[type2rhor[j+1][i+1]][m][6];
tab[m].rhor1j = rhor_spline[type2rhor[j+1][i+1]][m][5];
tab[m].rhor2j = rhor_spline[type2rhor[j+1][i+1]][m][4];
tab[m].rhor3j = rhor_spline[type2rhor[j+1][i+1]][m][3];
if (type2rhor[i+1][j+1] >= 0) {
for(int m = 1; m <= nr; m++) {
tab[m].rhor0i = rhor_spline[type2rhor[i+1][j+1]][m][6];
tab[m].rhor1i = rhor_spline[type2rhor[i+1][j+1]][m][5];
tab[m].rhor2i = rhor_spline[type2rhor[i+1][j+1]][m][4];
tab[m].rhor3i = rhor_spline[type2rhor[i+1][j+1]][m][3];
}
}
if (type2rhor[j+1][i+1] >= 0) {
for(int m = 1; m <= nr; m++) {
tab[m].rhor0j = rhor_spline[type2rhor[j+1][i+1]][m][6];
tab[m].rhor1j = rhor_spline[type2rhor[j+1][i+1]][m][5];
tab[m].rhor2j = rhor_spline[type2rhor[j+1][i+1]][m][4];
tab[m].rhor3j = rhor_spline[type2rhor[j+1][i+1]][m][3];
}
}
}
fast_alpha_t* __restrict__ tabeight = fast_alpha;
@ -132,20 +138,31 @@ void PairEAMOpt::eval()
(fast_gamma_t*) malloc(ntypes2*(nr+1)*sizeof(fast_gamma_t));
for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
fast_gamma_t* __restrict__ tab = &fast_gamma[i*ntypes*nr+j*nr];
for(int m = 1; m <= nr; m++) {
tab[m].rhor4i = rhor_spline[type2rhor[i+1][j+1]][m][2];
tab[m].rhor5i = rhor_spline[type2rhor[i+1][j+1]][m][1];
tab[m].rhor6i = rhor_spline[type2rhor[i+1][j+1]][m][0];
tab[m].rhor4j = rhor_spline[type2rhor[j+1][i+1]][m][2];
tab[m].rhor5j = rhor_spline[type2rhor[j+1][i+1]][m][1];
tab[m].rhor6j = rhor_spline[type2rhor[j+1][i+1]][m][0];
tab[m].z2r0 = z2r_spline[type2z2r[i+1][j+1]][m][6];
tab[m].z2r1 = z2r_spline[type2z2r[i+1][j+1]][m][5];
tab[m].z2r2 = z2r_spline[type2z2r[i+1][j+1]][m][4];
tab[m].z2r3 = z2r_spline[type2z2r[i+1][j+1]][m][3];
tab[m].z2r4 = z2r_spline[type2z2r[i+1][j+1]][m][2];
tab[m].z2r5 = z2r_spline[type2z2r[i+1][j+1]][m][1];
tab[m].z2r6 = z2r_spline[type2z2r[i+1][j+1]][m][0];
if (type2rhor[i+1][j+1] >= 0) {
for(int m = 1; m <= nr; m++) {
tab[m].rhor4i = rhor_spline[type2rhor[i+1][j+1]][m][2];
tab[m].rhor5i = rhor_spline[type2rhor[i+1][j+1]][m][1];
tab[m].rhor6i = rhor_spline[type2rhor[i+1][j+1]][m][0];
}
}
if (type2rhor[j+1][i+1] >= 0) {
for(int m = 1; m <= nr; m++) {
tab[m].rhor4j = rhor_spline[type2rhor[j+1][i+1]][m][2];
tab[m].rhor5j = rhor_spline[type2rhor[j+1][i+1]][m][1];
tab[m].rhor6j = rhor_spline[type2rhor[j+1][i+1]][m][0];
tab[m].z2r6 = z2r_spline[type2z2r[i+1][j+1]][m][0];
}
}
if (type2z2r[i+1][j+1] >= 0) {
for(int m = 1; m <= nr; m++) {
tab[m].z2r0 = z2r_spline[type2z2r[i+1][j+1]][m][6];
tab[m].z2r1 = z2r_spline[type2z2r[i+1][j+1]][m][5];
tab[m].z2r2 = z2r_spline[type2z2r[i+1][j+1]][m][4];
tab[m].z2r3 = z2r_spline[type2z2r[i+1][j+1]][m][3];
tab[m].z2r4 = z2r_spline[type2z2r[i+1][j+1]][m][2];
tab[m].z2r5 = z2r_spline[type2z2r[i+1][j+1]][m][1];
tab[m].z2r6 = z2r_spline[type2z2r[i+1][j+1]][m][0];
}
}
}
fast_gamma_t* __restrict__ tabss = fast_gamma;