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added postproc stuff, sic mods (today i was a lazy ass!)
[physik/posic.git]
/
potentials
/
tersoff.c
diff --git
a/potentials/tersoff.c
b/potentials/tersoff.c
index
6bfcf30
..
953b839
100644
(file)
--- a/
potentials/tersoff.c
+++ b/
potentials/tersoff.c
@@
-93,6
+93,7
@@
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
int brand;
double s_r;
double arg;
int brand;
double s_r;
double arg;
+ double energy;
printf("WARNING! - tersoff_mult_2bp is obsolete.\n");
printf("WARNING! - repulsive part handled in 3bp/j2 routine.\n");
printf("WARNING! - tersoff_mult_2bp is obsolete.\n");
printf("WARNING! - repulsive part handled in 3bp/j2 routine.\n");
@@
-173,7
+174,10
@@
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
virial_calc(ai,&force,&dist_ij);
/* energy 2bp contribution */
virial_calc(ai,&force,&dist_ij);
/* energy 2bp contribution */
- moldyn->energy+=f_r*f_c;
+ energy=f_r*f_c;
+ moldyn->energy+=energy;
+ ai->e+=0.5*energy;
+ aj->e+=0.5*energy;
return 0;
}
return 0;
}
@@
-348,6
+352,7
@@
int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
unsigned char brand;
double ni,tmp;
double S,R,s_r,arg;
unsigned char brand;
double ni,tmp;
double S,R,s_r,arg;
+ double energy;
params=moldyn->pot_params;
exchange=&(params->exchange);
params=moldyn->pot_params;
exchange=&(params->exchange);
@@
-436,7
+441,9
@@
int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
exchange->pre_dzeta=-0.5*f_a*f_c*db;
/* energy contribution */
exchange->pre_dzeta=-0.5*f_a*f_c*db;
/* energy contribution */
- moldyn->energy+=0.5*f_c*(b*f_a+f_r);
+ energy=0.5*f_c*(b*f_a+f_r);
+ moldyn->energy+=energy;
+ ai->e+=energy;
/* reset k counter for second k loop */
exchange->kcount=0;
/* reset k counter for second k loop */
exchange->kcount=0;