X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;ds=sidebyside;f=sic.c;h=6e6369fbe7f79f222bb810275a1cb13660096cb9;hb=c40d54eb3e319b17b2f6174c4eddcfd6ee3a407b;hp=749600f58b6fe1371b5cc1ac1aa6049e23e7b364;hpb=a35a47e5a070e5615313e2b612996cd572bccae9;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 749600f..6e6369f 100644
--- a/sic.c
+++ b/sic.c
@@ -8,7 +8,6 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "posic.h"
 
 /* potential */
 #include "potentials/harmonic_oscillator.h"
@@ -21,27 +20,34 @@
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		800
-#define NR_ATOMS	10
+//#define INJECT		800
+#define INJECT		1
+#define NR_ATOMS	1
 #define R_C		1.5
-#define T_C		10.0
-#define INJ_LENX	(10*ALBE_LC_SIC)
-#define INJ_LENY	(10*ALBE_LC_SIC)
-#define INJ_LENZ	(10*ALBE_LC_SIC)
+#define T_C		5.0
+//#define INJ_LENX	(1*ALBE_LC_SIC)
+//#define INJ_LENY	(1*ALBE_LC_SIC)
+//#define INJ_LENZ	(1*ALBE_LC_SIC)
+#define INJ_LENX	(1*ALBE_LC_SI)
+#define INJ_LENY	(1*ALBE_LC_SI)
+#define INJ_LENZ	(1*ALBE_LC_SI)
+#define INJ_TYPE_SILICON
+//#define INJ_TYPE_CARBON
 #define INJ_OFFSET	(ALBE_LC_SI/8.0)
+#define RELAX_S		20
 
-#define LCNTX		50
-#define LCNTY		50
-#define LCNTZ		50
-#define PRERUN		1000
-#define POSTRUN		10000
+#define LCNTX		9
+#define LCNTY		9
+#define LCNTZ		9
+#define PRERUN		10
+#define POSTRUN		4000
 
-#define R_TITLE		"Insertion of 8000 carbon atoms in silicon"
+#define R_TITLE		"Silicon self-interstitial"
 #define LOG_E		10
 #define LOG_T		10
 #define LOG_P		10
 #define LOG_S		100
-#define LOG_V		100
+#define LOG_V		20
 
 typedef struct s_hp {
 	int a_count;	/* atom count */
@@ -50,7 +56,21 @@ typedef struct s_hp {
 	char **argv;	/* args */
 } t_hp;
 
-int hook(void *moldyn,void *hook_params) {
+int hook_del_atom(void *moldyn,void *hook_params) {
+
+	t_moldyn *md;
+	t_hp *hp;
+
+	md=moldyn;
+	hp=hook_params;
+
+	set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	del_atom(md,2);
+
+	return 0;
+}
+
+int hook_add_atom(void *moldyn,void *hook_params) {
 
 	t_moldyn *md;
 	t_3dvec r,v,dist;
@@ -80,21 +100,24 @@ int hook(void *moldyn,void *hook_params) {
 
 	/* more relaxing time for too high temperatures */
 	if(md->t-md->t_ref>T_C) {
-		moldyn_add_schedule(md,10,1.0);
+		moldyn_add_schedule(md,RELAX_S,1.0);
 		return 0;
 	}
 
 	/* inject carbon atoms */
-	printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
+	printf("injecting another %d atoms ... (-> %d / %d)\n",
 	       NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
 	for(j=0;j<NR_ATOMS;j++) {
 		run=1;
 		while(run) {
-			r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
+			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;
+			//r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
 			r.x+=INJ_OFFSET;
-			r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
+			//r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
 			r.y+=INJ_OFFSET;
-			r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
+			//r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
 			r.z+=INJ_OFFSET;
 			/* assume valid coordinates */
 			run=0;
@@ -110,15 +133,18 @@ int hook(void *moldyn,void *hook_params) {
 			}
 		}
 		v.x=0; v.y=0; v.z=0;
-		//add_atom(md,C,M_C,1,
-		add_atom(md,SI,M_SI,1,
+#ifdef INJ_TYPE_CARBON
+		add_atom(md,C,M_C,1,
+#else
+		add_atom(md,SI,M_SI,0,
+#endif
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 		         &r,&v);
 	}
 	hp->a_count+=NR_ATOMS;
 
 	/* add schedule for simulating injected atoms ;) */
-	moldyn_add_schedule(md,10,1.0);
+	moldyn_add_schedule(md,RELAX_S,1.0);
 
 	return 0;
 }
@@ -263,7 +289,7 @@ int main(int argc,char **argv) {
 	//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);
 #else
-	set_dim(&md,LCNTX*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
+	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
@@ -276,7 +302,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
 	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
-	//create_lattice(&md,DIAMOND,LC_SI,SI,M_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,
@@ -365,7 +391,9 @@ int main(int argc,char **argv) {
 	memset(&hookparam,0,sizeof(t_hp));
 	hookparam.argc=argc;
 	hookparam.argv=argv;
-	moldyn_set_schedule_hook(&md,&hook,&hookparam);
+	moldyn_set_schedule_hook(&md,&hook_add_atom,&hookparam);
+	//moldyn_set_schedule_hook(&md,&hook_del_atom,&hookparam);
+	//moldyn_add_schedule(&md,POSTRUN,1.0);
 
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);