X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=5bdfeeab8b0cf7c64c5398146d2e5a49d6937a20;hb=d4af1d076a5e811d5c35832e7ea5f720554b295b;hp=d50c35ea353021153c172a08fa8bfbb2db9cecfc;hpb=58fd691b276fbe87593036714f26dbfe7486cbeb;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index d50c35e..5bdfeea 100644
--- a/sic.c
+++ b/sic.c
@@ -209,36 +209,55 @@ 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,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);
+#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,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 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_ALBE,SI,M_SI,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+#endif
+	//               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 */
@@ -277,10 +296,14 @@ 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,500);
+
 	/* 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) */
@@ -322,7 +345,7 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 	moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
 return 0;
 #endif
 
@@ -330,10 +353,6 @@ 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);