X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=5039ff7dd76a6ceb11108172fa61408f6abb5242;hb=1965279af348fbb9b69459d01516bbcd52b6f240;hp=953b839bf893a95c2c6469c98fb8be3fa6c43913;hpb=20409ee0c545235c9246edde2d3cda5de0ddabde;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 953b839..5039ff7 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -20,9 +20,76 @@
 #include "tersoff.h"
 
 /* create mixed terms from parameters and set them */
-int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
+int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 
-	printf("[moldyn] tersoff parameter completion\n");
+	t_tersoff_mult_params *p;
+
+	// set cutoff before parameters (actually only necessary for some pots)
+	if(moldyn->cutoff==0.0) {
+		printf("[tersoff] WARNING: no cutoff!\n");
+		return -1;
+	}
+
+	/* alloc mem for potential parameters */
+	 moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
+	 if(moldyn->pot_params==NULL) {
+	 	perror("[tersoff] pot params alloc");
+		return -1;
+	}
+
+	/* these are now tersoff parameters */
+	p=moldyn->pot_params;
+
+	// only 1 combination by now :p
+	switch(element1) {
+		case SI:
+			/* type: silicon */
+			p->S[0]=TM_S_SI;
+			p->R[0]=TM_R_SI;
+			p->A[0]=TM_A_SI;
+			p->B[0]=TM_B_SI;
+			p->lambda[0]=TM_LAMBDA_SI;
+			p->mu[0]=TM_MU_SI;
+			p->beta[0]=TM_BETA_SI;
+			p->n[0]=TM_N_SI;
+			p->c[0]=TM_C_SI;
+			p->d[0]=TM_D_SI;
+			p->h[0]=TM_H_SI;
+			switch(element2) {
+				case C:
+					p->chi=TM_CHI_SIC;
+					break;
+				default:
+					printf("[tersoff] WARNING: element2\n");
+					return -1;
+			}
+			break;
+		default:
+			printf("[tersoff] WARNING: element1\n");
+			return -1;
+	}
+
+	switch(element2) {
+		case C:
+			/* type carbon */
+			p->S[1]=TM_S_C;
+			p->R[1]=TM_R_C;
+			p->A[1]=TM_A_C;
+			p->B[1]=TM_B_C;
+			p->lambda[1]=TM_LAMBDA_C;
+			p->mu[1]=TM_MU_C;
+			p->beta[1]=TM_BETA_C;
+			p->n[1]=TM_N_C;
+			p->c[1]=TM_C_C;
+			p->d[1]=TM_D_C;
+			p->h[1]=TM_H_C;
+			break;
+		default:
+			printf("[tersoff] WARNING: element1\n");
+			return -1;
+	}
+
+	printf("[tersoff] parameter completion\n");
 	p->S2[0]=p->S[0]*p->S[0];
 	p->S2[1]=p->S[1]*p->S[1];
 	p->Smixed=sqrt(p->S[0]*p->S[1]);
@@ -33,7 +100,7 @@ int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
 	p->lambda_m=0.5*(p->lambda[0]+p->lambda[1]);
 	p->mu_m=0.5*(p->mu[0]+p->mu[1]);
 
-	printf("[moldyn] tersoff mult parameter info:\n");
+	printf("[tersoff] mult parameter info:\n");
 	printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
 	printf("  R (A)  | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
 	printf("  A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);
@@ -157,7 +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]))) {
@@ -171,7 +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;
@@ -417,7 +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]))) {
@@ -434,8 +503,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 #endif
 
 	/* virial */
-	if(aj<ai)
-		virial_calc(ai,&force,&(exchange->dist_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;
@@ -544,9 +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);
 
@@ -562,9 +627,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ij);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -584,9 +648,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ik);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;	
@@ -594,3 +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;
+}
+