X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=d322b69af72f083af2b6a891b4e92091f73bf208;hb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;hp=a4a87e34d38a574e4e1dcb181d27f80eb7fe09e8;hpb=57847266c05bc38218bf162efdb08e8dd40894d7;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index a4a87e3..d322b69 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);
@@ -93,6 +160,7 @@ 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 +241,10 @@ 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;
 }
@@ -312,6 +383,14 @@ int tersoff_mult_3bp_k1(t_moldyn *moldyn,
 		exchange->zeta_ij+=f_c_ik*g;
 	}
 
+#ifdef DEBUG
+	if((ai==&(moldyn->atom[0]))|
+	   (aj==&(moldyn->atom[864]))|
+	   (ak==&(moldyn->atom[1003]))) {
+		printf(" -> %f %f %f\n",exchange->ci2di2,frac,h_cos);
+	}
+#endif
+
 	/* store even more data for second k loop */
 	exchange->g[kcount]=g;
 	exchange->dg[kcount]=dg;
@@ -340,6 +419,7 @@ 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);
@@ -414,17 +494,23 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 			printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
 		if(aj==&(moldyn->atom[0]))
 			printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+		printf("energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
+		                                    f_c,b,f_a,f_r);
+		printf("        %f %f %f\n",exchange->zeta_ij,.0,.0);
 	}
 #endif
 
 	/* virial */
-	virial_calc(ai,&force,&(exchange->dist_ij));
+	if(aj<ai)
+		virial_calc(ai,&force,&(exchange->dist_ij));
 
 	/* dzeta prefactor = - 0.5 f_c f_a db */
 	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;
@@ -544,7 +630,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	virial_calc(ai,&force,&dist_ij);
+	if(aj<ai)
+		virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -565,7 +652,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	virial_calc(ai,&force,&dist_ik);
+	if(aj<ai)
+		virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;