X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=sic.c;h=f8e6ce1cb367b75535deaf676c1fab10b5c45a6b;hb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;hp=07f32bcdb7ed8c98d7139d5104511e5a0ce549ba;hpb=b776d78d5fe14e550e2b4a51a2b837742ed6f850;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 07f32bc..f8e6ce1 100644
--- a/sic.c
+++ b/sic.c
@@ -35,14 +35,6 @@ int hook(void *moldyn,void *hook_params) {
 
 	md=moldyn;
 
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
-
-return 0;
-
-	printf("\nschedule hook: ");
-
 	if(!(md->schedule.count%2)) {
 		/* add carbon at random place, and enable t scaling */
 		for(j=0;j<NR_ATOMS;j++) {
@@ -209,42 +201,55 @@ int main(int argc,char **argv) {
 	albe_mult_complete_params(&ap);
 
 	/* set (initial) dimensions of simulation volume */
-#ifdef ALBLE
-	set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
-	//set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
-	//set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+#ifdef ALBE
+	//set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+	//set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
+	set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
 #else
-	set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
-	//set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
+	//set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+	//set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
+	set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-#ifdef ALBLE
-	create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+#ifdef ALBE
+	//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_C_ALBE,C,M_C,
+	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 #endif
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,6,6,6,NULL);
-	//               1,6,6,6,NULL);
+	//               0,8,8,8,NULL);
+	//               1,8,8,8,NULL);
 
-	/* create centered zinc blende lattice */
-	/*
-	r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
-	create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI,
+	/* create zinkblende structure */
+	/**/
+#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,
+	               0,8,8,8,&r);
+	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               1,8,8,8,&r);
+#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,
-	               0,6,6,6,&r);
-	r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
-	create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
+	               0,8,8,8,&r);
+	r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,6,6,6,&r);
-	*/
+	               1,8,8,8,&r);
+#endif
+	/**/
 
+	/* check for right atom placing */
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -283,11 +288,14 @@ int main(int argc,char **argv) {
 	set_temperature(&md,atof(argv[2])+273.0);
 	set_pressure(&md,BAR);
 
+	/* set amount of steps to skip before average calc */
+	set_mean_skip(&md,1000);
+
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
 	//                 T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
+	//set_pt_scale(&md,0,0,T_SCALE_dIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
@@ -295,7 +303,7 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,3000,1.0);
+	moldyn_add_schedule(&md,10000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
@@ -329,7 +337,7 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 	moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
 return 0;
 #endif
 
@@ -337,10 +345,6 @@ return 0;
 	 * post processing the data
 	 */
 
-	/* response functions expressed by energy fluctuations */
-	calc_fluctuations(1000.0,2999.0,&md);
-	get_heat_capacity(&md);
-
 	/* close */
 	moldyn_shutdown(&md);