From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 13 Feb 2008 12:32:05 +0000 (+0100)
Subject: initial lattice control
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=17f108864d7423f253a4a84949cae2e35d90b4c7

initial lattice control
---

diff --git a/config.h b/config.h
index c46bca1..2e8d88b 100644
--- a/config.h
+++ b/config.h
@@ -9,6 +9,12 @@
 #define LCNTY		31
 #define LCNTZ		31
 
+// initial lattice
+
+#define INIT_SI		// plain silicon
+//#define INIT_C		// plain diamond
+//#define INIT_3CSIC	// 3C-SiC
+
 // prerun
 
 #define PRERUN		600
@@ -31,10 +37,10 @@
  #define INS_BRAND	0
 #endif
 
-#define INS_RAND	0
-//#define INS_HEXA	1
-//#define INS_TETRA	2
-//#define INS_110DB	3
+#define INS_RAND	// random nsert
+//#define INS_HEXA	// hexagonal interstitial position
+//#define INS_TETRA	// tetrahedral interstitial position
+//#define INS_110DB	// 110 dumbbell interstitial position
 
 #define INS_ATTR	ATOM_ATTR_HB				// heat bath
 //#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB		// + vis bonds
diff --git a/sic.c b/sic.c
index cea4c39..406ad53 100644
--- a/sic.c
+++ b/sic.c
@@ -319,34 +319,60 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
 #else
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
-	//set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
-	//set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//
+
+	// diamond
 #ifdef ALBE
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
 #else
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-#endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,LCNTX,LCNTY,LCNTZ,NULL);
-	//               1,LCNTX,LCNTY,LCNTZ,NULL);
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+#endif
 
-	/* create zinkblende structure */
-	/*
-#ifdef ALBE
+	// zinkblende 
+#ifdef INIT_3CSIC
+ #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,
@@ -355,7 +381,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
-#else
+ #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,
@@ -364,8 +390,8 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
+ #endif
 #endif
-	*/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);