X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=d50c35ea353021153c172a08fa8bfbb2db9cecfc;hp=cea2644a6db4031931c437ddef4395e499058f0c;hb=58fd691b276fbe87593036714f26dbfe7486cbeb;hpb=75f0a0576d76e3d49bd8c6e62ab0a6f5c1ce72ab

diff --git a/sic.c b/sic.c
index cea2644..d50c35e 100644
--- a/sic.c
+++ b/sic.c
@@ -35,6 +35,12 @@ 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)) {
@@ -203,11 +209,11 @@ int main(int argc,char **argv) {
 	albe_mult_complete_params(&ap);
 
 	/* set (initial) dimensions of simulation volume */
-	//set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
+	set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
 	//set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
 	//set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
 	//set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
-	set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+	//set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
@@ -215,14 +221,14 @@ int main(int argc,char **argv) {
 	/* create the lattice / place atoms */
 	//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_ALBE,SI,M_SI,
-	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	//               0,6,6,6,NULL);
+	               0,6,6,6,NULL);
 	//               1,6,6,6,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,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -231,7 +237,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,6,6,6,&r);
-	/**/
+	*/
 
 	moldyn_bc_check(&md);
 
@@ -283,6 +289,11 @@ int main(int argc,char **argv) {
 	/* create the simulation schedule */
 	/* initial configuration */
 	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);
+	//moldyn_add_schedule(&md,1000,1.0);
+	//moldyn_add_schedule(&md,1000,1.0);
 	/* adding atoms */
 	//for(inject=0;inject<INJECT;inject++) {
 	//	/* injecting atom and run with enabled t scaling */
@@ -291,6 +302,7 @@ int main(int argc,char **argv) {
 	//	moldyn_add_schedule(&md,1100,1.0);
 	//}
 
+
 	/* schedule hook function */
 	moldyn_set_schedule_hook(&md,&hook,NULL);
 
@@ -314,6 +326,14 @@ int main(int argc,char **argv) {
 return 0;
 #endif
 
+	/*
+	 * post processing the data
+	 */
+
+	/* response functions expressed by energy fluctuations */
+	calc_fluctuations(1000.0,9999.0,&md);
+	get_heat_capacity(&md);
+
 	/* close */
 	moldyn_shutdown(&md);