supply c2, d2, c2/d2

[physik/posic.git] / potentials / albe.c

diff --git a/potentials/albe.c b/potentials/albe.c
index 02c254f..08ce4fa 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -96,6 +96,15 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
        p->S2[0]=p->S[0]*p->S[0];
        p->S2[1]=p->S[1]*p->S[1];
        p->S2mixed=p->Smixed*p->Smixed;
+       p->c2[0]=p->c[0]*p->c[0];
+       p->c2[1]=p->c[1]*p->c[1];
+       p->c2_mixed=p->c_mixed*p->c_mixed;
+       p->d2[0]=p->d[0]*p->d[0];
+       p->d2[1]=p->d[1]*p->d[1];
+       p->d2_mixed=p->d_mixed*p->d_mixed;
+       p->c2d2[0]=p->c2[0]/p->d2[0];
+       p->c2d2[1]=p->c2[1]/p->d2[1];
+       p->c2d2_m=p->c2_mixed/p->d2_mixed;
 
        printf("[albe] mult parameter info:\n");
        printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);