X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=b83bfd60bd871be79ddf3a06cd48966e67cd0ccc;hb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;hp=6bfcf30e0239ce2d0fa964607ff2ef9098ce403d;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 6bfcf30..b83bfd6 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -20,9 +20,70 @@
 #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;
+
+	/* 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 +94,7 @@ 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);
@@ -93,6 +154,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	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");
@@ -173,7 +235,10 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	virial_calc(ai,&force,&dist_ij);
 
 	/* energy 2bp contribution */
-	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;
 }
@@ -348,6 +413,7 @@ 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;
+	double energy;
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -436,7 +502,9 @@ 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 */
-	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;