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[physik/posic.git]
/
potentials
/
tersoff_orig.c
diff --git
a/potentials/tersoff_orig.c
b/potentials/tersoff_orig.c
index
90121f2
..
69b67ac
100644
(file)
--- a/
potentials/tersoff_orig.c
+++ b/
potentials/tersoff_orig.c
@@
-310,7
+310,7
@@
int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
else {
tmp=betaini*pow(zeta,ni-1.0); /* beta^n * zeta^n-1 */
b=(1+zeta*tmp); /* 1 + beta^n zeta^n */
else {
tmp=betaini*pow(zeta,ni-1.0); /* beta^n * zeta^n-1 */
b=(1+zeta*tmp); /* 1 + beta^n zeta^n */
- db=chi*pow(b,-1.0/(2
*ni)-1);
/* x(...)^(-1/2n - 1) */
+ db=chi*pow(b,-1.0/(2
.0*ni)-1);
/* x(...)^(-1/2n - 1) */
b=db*b; /* b_ij */
db*=-0.5*tmp; /* db_ij */
v3_scale(&force,&(exchange->dzeta_ij),f_a*db);
b=db*b; /* b_ij */
db*=-0.5*tmp; /* db_ij */
v3_scale(&force,&(exchange->dzeta_ij),f_a*db);