X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=406ad537ea11953e3ed4671583192f9874a9b454;hb=17f108864d7423f253a4a84949cae2e35d90b4c7;hp=a7613e2c84e08ae0a1a0eba64eccc81513e29ff6;hpb=6a467846e1bd9212bcfd4c5ac29f8954305aaff5;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index a7613e2..406ad53 100644
--- a/sic.c
+++ b/sic.c
@@ -51,32 +51,32 @@ int insert_atoms(t_moldyn *moldyn) {
 	for(j=0;j<INS_ATOMS;j++) {
 		run=1;
 		while(run) {
+#ifdef INS_TETRA
 			// tetrahedral
-			/*
 			r.x=0.0;
 			r.y=0.0;
 			r.z=0.0;
-			*/
+#endif
+#ifdef INS_HEXA
 			// hexagonal
-			/*
 			r.x=-1.0/8.0*ALBE_LC_SI;
 			r.y=-1.0/8.0*ALBE_LC_SI;
 			r.z=1.0/8.0*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_110DB
 			// 110 dumbbell
-			/*
 			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.z=(-0.5+0.25)*ALBE_LC_SI;
 			md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
 			md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_RAND
 			// random
-			//
 			r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
 			r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
 			r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
-			//
+#endif
 			// offset
 			r.x+=INS_OFFSET;
 			r.y+=INS_OFFSET;
@@ -101,8 +101,7 @@ int insert_atoms(t_moldyn *moldyn) {
 		}
 		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
-			 //ATOM_ATTR_HB|ATOM_ATTR_VB,
-			 ATOM_ATTR_HB,
+			 INS_ATTR,
 		         &r,&v);
 		printf(" %02d: atom %d | %f %f %f | %f\n",
 		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
@@ -122,6 +121,9 @@ int sic_hook(void *moldyn,void *hook_params) {
 	hp=hook_params;
 	md=moldyn;
 
+	tau=1.0;
+	steps=0;
+
 	/* switch on t scaling */
 	if(md->schedule.count==0)
 		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
@@ -161,7 +163,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 			dt=md->t_avg-md->t_ref;
 			if(dt<0)
 				dt=-dt;
-			if(dt>INS_DELTA_TC)
+			if(dt>POST_DELTA_TC)
 				break;
 			/* decrease temperature */
 			hp->postrun_count+=1;
@@ -317,34 +319,60 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
 #else
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
-	//set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
-	//set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//
+
+	// diamond
 #ifdef ALBE
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
 #else
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-#endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,LCNTX,LCNTY,LCNTZ,NULL);
-	//               1,LCNTX,LCNTY,LCNTZ,NULL);
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+#endif
 
-	/* create zinkblende structure */
-	/*
-#ifdef ALBE
+	// zinkblende 
+#ifdef INIT_3CSIC
+ #ifdef ALBE
 	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -353,7 +381,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
-#else
+ #else
 	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -362,8 +390,8 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
+ #endif
 #endif
-	*/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);
@@ -438,6 +466,9 @@ int main(int argc,char **argv) {
 	moldyn_set_log(&md,SAVE_STEP,LOG_S);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
+	/* next neighbour distance for critical checking */
+	set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
 	/*
 	 * let's do the actual md algorithm now
 	 *