X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=426998a15fefbf87e436408189a3a1a746f1d8eb;hb=0fbd532d8ddce9848df592ed586ffba439369284;hp=d50c35ea353021153c172a08fa8bfbb2db9cecfc;hpb=58fd691b276fbe87593036714f26dbfe7486cbeb;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index d50c35e..426998a 100644
--- a/sic.c
+++ b/sic.c
@@ -209,19 +209,25 @@ 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_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);
+#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);
+#endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+#ifdef ALBLE
 	create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+#else
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	//create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+#endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	               0,6,6,6,NULL);
@@ -278,6 +284,7 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* 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);
@@ -288,7 +295,7 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	/* initial configuration */
-	moldyn_add_schedule(&md,10000,1.0);
+	moldyn_add_schedule(&md,3000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
@@ -330,10 +337,6 @@ return 0;
 	 * 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);