X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=3c815bac57a9ce9d0325bb4e43523177e25ad79e;hb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555;hp=682d89ee6fcd46d96b1cb341b6c4b8d708a61a85;hpb=ea612b88a0588b8f46fafaebf3b37fb46c83c0cf;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 682d89e..3c815ba 100644
--- a/sic.c
+++ b/sic.c
@@ -13,10 +13,15 @@
 /* potential */
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
+
+#ifdef TERSOFF_ORIG
+#include "potentials/tersoff_orig.h"
+#else
 #include "potentials/tersoff.h"
+#endif
 
-#define INJECT		20
-#define NR_ATOMS	20	
+#define INJECT		1
+#define NR_ATOMS	4
 
 int hook(void *moldyn,void *hook_params) {
 
@@ -96,9 +101,16 @@ int main(int argc,char **argv) {
 
 	/* choose potential */
 	set_potential1b(&md,tersoff_mult_1bp);
-	set_potential2b(&md,tersoff_mult_2bp);
-	set_potential2b_post(&md,tersoff_mult_post_2bp);
-	set_potential3b(&md,tersoff_mult_3bp);
+#ifdef TERSOFF_ORIG
+	set_potential3b_j1(&md,tersoff_mult_2bp);
+	set_potential3b_k1(&md,tersoff_mult_3bp);
+	set_potential3b_j2(&md,tersoff_mult_post_2bp);
+#else
+	set_potential3b_j1(&md,tersoff_mult_3bp_j1);
+	set_potential3b_k1(&md,tersoff_mult_3bp_k1);
+	set_potential3b_j2(&md,tersoff_mult_3bp_j2);
+	set_potential3b_k2(&md,tersoff_mult_3bp_k2);
+#endif
 	//set_potential2b(&md,lennard_jones);
 	//set_potential2b(&md,harmonic_oscillator);
 	set_potential_params(&md,&tp);
@@ -158,7 +170,8 @@ int main(int argc,char **argv) {
 	tersoff_mult_complete_params(&tp);
 
 	/* set (initial) dimensions of simulation volume */
-	set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+	//set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+	set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
@@ -166,10 +179,21 @@ int main(int argc,char **argv) {
 	/* create the lattice / place atoms */
 	//create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
 	//create_lattice(&md,FCC,LC_SI,SI,M_SI,
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	//create_lattice(&md,DIAMOND,LC_C,C,M_C,
+	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,6,6,6);
+	//               1,6,6,6,NULL);
+
+	/* create centered zinc blende lattice */
+	r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,6,6,6,&r);
+	r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               1,6,6,6,&r);
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -188,9 +212,17 @@ int main(int argc,char **argv) {
 	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	//           &r,&v);
+	//r.z=0.27*sqrt(3.0)*LC_SI/2.0;	v.z=0;
+	//r.x=(TM_S_SI+TM_R_SI)/4.0;	v.x=0;
+	//r.y=0;		v.y=0;
+	//r.x=0;		v.x=0;
+	//add_atom(&md,SI,M_SI,0,
+	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
+	//           &r,&v);
+	//r.z=-r.z;	v.z=-v.z;
+	//r.y=0;		v.y=0;
 	//r.x=0;		v.x=0;
-	//r.y=0;	v.y=0;
-	//r.z=sin(M_PI*60.0/180.0)*(TM_S_SI+TM_R_SI)/4.0;	v.z=0;
 	//add_atom(&md,SI,M_SI,0,
 	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
@@ -198,7 +230,7 @@ int main(int argc,char **argv) {
 
 	/* set temperature & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-	set_pressure(&md,ATM);
+	set_pressure(&md,BAR);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
@@ -211,14 +243,14 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,500,1.0);
+	moldyn_add_schedule(&md,1000,1.0);
 	/* adding atoms */
-	for(inject=0;inject<INJECT;inject++) {
-		/* injecting atom and run with enabled t scaling */
-		moldyn_add_schedule(&md,400,1.0);
-		/* continue running with disabled t scaling */
-		moldyn_add_schedule(&md,100,1.0);
-	}
+	//for(inject=0;inject<INJECT;inject++) {
+	//	/* injecting atom and run with enabled t scaling */
+	//	moldyn_add_schedule(&md,900,1.0);
+	//	/* continue running with disabled t scaling */
+	//	moldyn_add_schedule(&md,1100,1.0);
+	//}
 
 	/* schedule hook function */
 	moldyn_set_schedule_hook(&md,&hook,NULL);
@@ -226,11 +258,11 @@ int main(int argc,char **argv) {
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);
 	moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-	moldyn_set_log(&md,LOG_TEMPERATURE,10);
-	moldyn_set_log(&md,LOG_PRESSURE,10);
-	moldyn_set_log(&md,VISUAL_STEP,100);
-	moldyn_set_log(&md,SAVE_STEP,100);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+	moldyn_set_log(&md,LOG_TEMPERATURE,1);
+	moldyn_set_log(&md,LOG_PRESSURE,1);
+	moldyn_set_log(&md,VISUAL_STEP,10);
+	moldyn_set_log(&md,SAVE_STEP,10);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*
@@ -239,6 +271,9 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 	moldyn_integrate(&md);
+#ifdef DEBUG
+return 0;
+#endif
 
 	/* close */
 	moldyn_shutdown(&md);