initial lattice control

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index cea4c39..406ad53 100644 (file)
--- 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);