Fix Funcfl reference to avoid segfaults

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-26 01:40:02 +02:00
parent 40ddc9ad50
commit 99d6a4bdd8
3 changed files with 37 additions and 14 deletions

View File

@@ -139,17 +139,17 @@ double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, i
// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
MD_FLOAT rhoip = (rhor_spline[type_ij * nr_tot + m * 7 + 0] * p +
rhor_spline[type_ij * nr_tot + m * 7 + 1]) * p +
rhor_spline[type_ij * nr_tot + m * 7 + 2];
rhor_spline[type_ij * nr_tot + m * 7 + 1]) * p +
rhor_spline[type_ij * nr_tot + m * 7 + 2];
MD_FLOAT z2p = (z2r_spline[type_ij * nr_tot + m * 7 + 0] * p +
z2r_spline[type_ij * nr_tot + m * 7 + 1]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 2];
z2r_spline[type_ij * nr_tot + m * 7 + 1]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 2];
MD_FLOAT z2 = ((z2r_spline[type_ij * nr_tot + m * 7 + 3] * p +
z2r_spline[type_ij * nr_tot + m * 7 + 4]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 5]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 6];
z2r_spline[type_ij * nr_tot + m * 7 + 4]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 5]) * p +
z2r_spline[type_ij * nr_tot + m * 7 + 6];
MD_FLOAT recip = 1.0 / r;
MD_FLOAT phi = z2 * recip;