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[physik/posic.git]
/
potentials
/
tersoff.c
diff --git
a/potentials/tersoff.c
b/potentials/tersoff.c
index
531d292
..
b6533e1
100644
(file)
--- a/
potentials/tersoff.c
+++ b/
potentials/tersoff.c
@@
-153,7
+153,7
@@
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
/* add forces */
v3_add(&(ai->f),&(ai->f),&force);
/* add forces */
v3_add(&(ai->f),&(ai->f),&force);
- v3_sub(&(aj->f),&(aj->f),&force);
+ v3_sub(&(aj->f),&(aj->f),&force);
// reason: dri rij = - drj rij
#ifdef DEBUG
if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
#ifdef DEBUG
if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
@@
-388,7
+388,7
@@
int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
ni=*(exchange->n_i);
tmp=exchange->betaini*pow(exchange->zeta_ij,ni-1.0);
b=(1.0+exchange->zeta_ij*tmp);
ni=*(exchange->n_i);
tmp=exchange->betaini*pow(exchange->zeta_ij,ni-1.0);
b=(1.0+exchange->zeta_ij*tmp);
- db=chi*pow(b,-1.0/(2*ni)-1.0);
+ db=chi*pow(b,-1.0/(2
.0
*ni)-1.0);
b=db*b;
db*=-0.5*tmp;
}
b=db*b;
db*=-0.5*tmp;
}
@@
-397,7
+397,7
@@
int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
v3_scale(&force,&(exchange->dist_ij),df_a*f_c+f_a*df_c);
v3_scale(&force,&force,-0.5*b);
v3_add(&(ai->f),&(ai->f),&force);
v3_scale(&force,&(exchange->dist_ij),df_a*f_c+f_a*df_c);
v3_scale(&force,&force,-0.5*b);
v3_add(&(ai->f),&(ai->f),&force);
- v3_sub(&(aj->f),&(aj->f),&force);
+ v3_sub(&(aj->f),&(aj->f),&force);
// dri rij = - drj rij
#ifdef DEBUG
if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
#ifdef DEBUG
if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
@@
-522,7
+522,7
@@
int tersoff_mult_3bp_k2(t_moldyn *moldyn,
/* virial */
//virial_calc(ai,&force,&dist_ij);
/* virial */
//virial_calc(ai,&force,&dist_ij);
- /* derivati
c
e wrt j */
+ /* derivati
v
e wrt j */
v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
/* force contribution */
v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
/* force contribution */
@@
-540,7
+540,7
@@
int tersoff_mult_3bp_k2(t_moldyn *moldyn,
//virial_calc(aj,&force,&dist_ij);
/* derivative wrt k */
//virial_calc(aj,&force,&dist_ij);
/* derivative wrt k */
- v3_scale(&force,&dist_ik,
dfcg);
+ v3_scale(&force,&dist_ik,
-1.0*dfcg); // dri rij = - drj rij
v3_scale(&tmp,&dcosdrk,fcdg);
v3_add(&force,&force,&tmp);
v3_scale(&force,&force,pre_dzeta);
v3_scale(&tmp,&dcosdrk,fcdg);
v3_add(&force,&force,&tmp);
v3_scale(&force,&force,pre_dzeta);