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;
+ moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+ moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+ // 001 dumbbell
+ r.x=(-0.5+0.25)*ALBE_LC_SI;
+ r.y=(-0.5+0.25)*ALBE_LC_SI;
+ r.z=(-0.5+0.25+0.125)*ALBE_LC_SI;
+ moldyn->atom[4372].r.z=(-0.5+0.25-0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_USER
+ // 001 dumbbell
+ r.x=INS_UX*ALBE_LC_SI;
+ r.y=INS_UY*ALBE_LC_SI;
+ r.z=INS_UZ*ALBE_LC_SI;
#endif
#ifdef INS_RAND
// random
/* switch on t scaling */
if(md->schedule.count==0)
- set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+ set_pt_scale(md,0,0,T_SCALE_BERENDSEN,T_SCALE_TAU);
/* my lousy state machine ! */
/* switch to insert state immediately */
if(hp->state==STATE_PRERUN)
hp->state=STATE_INSERT;
-
- /* act according to state */
+
switch(hp->state) {
case STATE_INSERT:
- /* assigne values */
- steps=INS_RELAX;
- tau=INS_TAU;
- /* check temperature */
- dt=md->t_avg-md->t_ref;
- if(dt<0)
- dt=-dt;
- if(dt>INS_DELTA_TC)
- break;
- /* insert atoms */
- hp->insert_count+=1;
- printf(" ### insert atoms (%d/%d) ###\n",
- hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
- insert_atoms(md);
- /* change state after last insertion */
- if(hp->insert_count==INS_RUNS)
- hp->state=STATE_POSTRUN;
+ goto insert;
break;
case STATE_POSTRUN:
- /* assigne values */
- steps=POST_RELAX;
- tau=POST_TAU;
- /* check temperature */
- dt=md->t_avg-md->t_ref;
- if(dt<0)
- dt=-dt;
- if(dt>POST_DELTA_TC)
- break;
- /* decrease temperature */
- hp->postrun_count+=1;
- printf(" ### postrun (%d/%d) ###\n",
- hp->postrun_count,POST_RUNS);
- set_temperature(md,md->t_ref-POST_DT);
- if(hp->postrun_count==POST_RUNS)
- return 0;
+ goto postrun;
break;
default:
- printf("[hook] FATAL (default case!?!)\n");
- break;
+ printf("[sic hook] unknown state\n");
+ return -1;
+ }
+
+ /* act according to state */
+
+insert:
+
+ /* assigne values */
+ steps=INS_RELAX;
+ tau=INS_TAU;
+
+ /* check temperature */
+ dt=md->t_avg-md->t_ref;
+ if(dt<0)
+ dt=-dt;
+ if(dt>INS_DELTA_TC)
+ goto addsched;
+
+ /* immediately go on if no job is to be done */
+ if(hp->insert_count==INS_RUNS) {
+ printf(" --- leaving insert state ---\n");
+ hp->state=STATE_POSTRUN;
+ goto postrun;
}
+ /* else -> insert atoms */
+ hp->insert_count+=1;
+ printf(" ### insert atoms (%d/%d) ###\n",
+ hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
+ insert_atoms(md);
+ goto addsched;
+
+postrun:
+
+ /* assigne values */
+ steps=POST_RELAX;
+ tau=POST_TAU;
+
+ /* check temperature */
+ dt=md->t_avg-md->t_ref;
+ if(dt<0)
+ dt=-dt;
+ if(dt>POST_DELTA_TC)
+ goto addsched;
+
+ /* immediately return if no job is to be done */
+ if(hp->postrun_count==POST_RUNS) {
+ printf(" --- leaving post run state ---\n");
+ return 0;
+ }
+
+ /* postrun action */
+ hp->postrun_count+=1;
+ printf(" ### postrun (%d/%d) ###\n",
+ hp->postrun_count,POST_RUNS);
+ set_temperature(md,md->t_ref-POST_DT);
+
+addsched:
+
/* reset the average counters */
average_reset(md);
/* 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,
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,
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);