initial lattice control

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index a7613e2..406ad53 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -51,32 +51,32 @@ int insert_atoms(t_moldyn *moldyn) {
        for(j=0;j<INS_ATOMS;j++) {
                run=1;
                while(run) {
+#ifdef INS_TETRA
                        // tetrahedral
-                       /*
                        r.x=0.0;
                        r.y=0.0;
                        r.z=0.0;
-                       */
+#endif
+#ifdef INS_HEXA
                        // hexagonal
-                       /*
                        r.x=-1.0/8.0*ALBE_LC_SI;
                        r.y=-1.0/8.0*ALBE_LC_SI;
                        r.z=1.0/8.0*ALBE_LC_SI;
-                       */
+#endif
+#ifdef INS_110DB
                        // 110 dumbbell
-                       /*
                        r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
                        r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
                        r.z=(-0.5+0.25)*ALBE_LC_SI;
                        md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
                        md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
-                       */
+#endif
+#ifdef INS_RAND
                        // random
-                       //
                        r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
                        r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
                        r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
-                       //
+#endif
                        // offset
                        r.x+=INS_OFFSET;
                        r.y+=INS_OFFSET;
@@ -101,8 +101,7 @@ int insert_atoms(t_moldyn *moldyn) {
                }
                add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
                         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
-                        //ATOM_ATTR_HB|ATOM_ATTR_VB,
-                        ATOM_ATTR_HB,
+                        INS_ATTR,
                         &r,&v);
                printf(" %02d: atom %d | %f %f %f | %f\n",
                       j,moldyn->count-1,r.x,r.y,r.z,dmin);
@@ -122,6 +121,9 @@ int sic_hook(void *moldyn,void *hook_params) {
        hp=hook_params;
        md=moldyn;
 
+       tau=1.0;
+       steps=0;
+
        /* switch on t scaling */
        if(md->schedule.count==0)
                set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
@@ -161,7 +163,7 @@ int sic_hook(void *moldyn,void *hook_params) {
                        dt=md->t_avg-md->t_ref;
                        if(dt<0)
                                dt=-dt;
-                       if(dt>INS_DELTA_TC)
+                       if(dt>POST_DELTA_TC)
                                break;
                        /* decrease temperature */
                        hp->postrun_count+=1;
@@ -317,34 +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,
@@ -353,7 +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,
@@ -362,8 +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);
@@ -438,6 +466,9 @@ int main(int argc,char **argv) {
        moldyn_set_log(&md,SAVE_STEP,LOG_S);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
+       /* next neighbour distance for critical checking */
+       set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
        /*
         * let's do the actual md algorithm now
         *