X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=5039ff7dd76a6ceb11108172fa61408f6abb5242;hb=1965279af348fbb9b69459d01516bbcd52b6f240;hp=d322b69af72f083af2b6a891b4e92091f73bf208;hpb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;p=physik%2Fposic.git diff --git a/potentials/tersoff.c b/potentials/tersoff.c index d322b69..5039ff7 100644 --- a/potentials/tersoff.c +++ b/potentials/tersoff.c @@ -224,7 +224,8 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { /* add forces */ v3_add(&(ai->f),&(ai->f),&force); - v3_sub(&(aj->f),&(aj->f),&force); // reason: dri rij = - drj rij + v3_scale(&force,&force,-1.0); // reason: dri rij = - drj rij + v3_add(&(aj->f),&(aj->f),&force); #ifdef DEBUG if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) { @@ -238,7 +239,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { #endif /* virial */ - virial_calc(ai,&force,&dist_ij); + virial_calc(aj,&force,&dist_ij); /* energy 2bp contribution */ energy=f_r*f_c; @@ -484,7 +485,8 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*df_a)); v3_scale(&force,&(exchange->dist_ij),scale); v3_add(&(ai->f),&(ai->f),&force); - v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij + v3_scale(&force,&force,-1.0); // dri rij = - drj rij + v3_add(&(aj->f),&(aj->f),&force); #ifdef DEBUG if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) { @@ -501,8 +503,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { #endif /* virial */ - if(ajdist_ij)); + virial_calc(aj,&force,&(exchange->dist_ij)); /* dzeta prefactor = - 0.5 f_c f_a db */ exchange->pre_dzeta=-0.5*f_a*f_c*db; @@ -611,9 +612,6 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn, } #endif - /* virial */ - //virial_calc(ai,&force,&dist_ij); - /* derivative wrt j */ v3_scale(&force,&dcosdrj,fcdg*pre_dzeta); @@ -629,9 +627,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn, #endif /* virial */ - //v3_scale(&force,&force,-1.0); - if(ajkcount++; @@ -661,3 +657,30 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn, return 0; } + +int tersoff_mult_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { + + t_tersoff_mult_params *params; + t_3dvec dist; + double d; + u8 brand; + + v3_sub(&dist,&(aj->r),&(ai->r)); + if(bc) check_per_bound(moldyn,&dist); + d=v3_absolute_square(&dist); + + params=moldyn->pot_params; + brand=ai->brand; + + if(brand==aj->brand) { + if(d<=params->S2[brand]) + return TRUE; + } + else { + if(d<=params->S2mixed) + return TRUE; + } + + return FALSE; +} +