#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
#include "potentials/albe.h"
-
#ifdef TERSOFF_ORIG
#include "potentials/tersoff_orig.h"
#else
#include "potentials/tersoff.h"
#endif
-//#define INJECT 800
-#define INJECT 1
-#define NR_ATOMS 1
-#define R_C 1.5
-#define T_C 5.0
-//#define INJ_LENX (1*ALBE_LC_SIC)
-//#define INJ_LENY (1*ALBE_LC_SIC)
-//#define INJ_LENZ (1*ALBE_LC_SIC)
-#define INJ_LENX (1*ALBE_LC_SI)
-#define INJ_LENY (1*ALBE_LC_SI)
-#define INJ_LENZ (1*ALBE_LC_SI)
-#define INJ_TYPE_SILICON
-//#define INJ_TYPE_CARBON
-#define INJ_OFFSET (ALBE_LC_SI/8.0)
-#define RELAX_S 20
-
-#define LCNTX 9
-#define LCNTY 9
-#define LCNTZ 9
-#define PRERUN 40
-#define POSTRUN 3000
-
-#define R_TITLE "Silicon self-interstitial"
-#define LOG_E 10
-#define LOG_T 10
-#define LOG_P 10
-#define LOG_S 100
-#define LOG_V 20
-
typedef struct s_hp {
- int a_count; /* atom count */
- u8 quit; /* quit mark */
- int argc; /* arg count */
- char **argv; /* args */
+ int prerun_count; /* prerun count */
+ int insert_count; /* insert count */
+ int postrun_count; /* post run count */
+ unsigned char state; /* current state */
+ int argc; /* arg count */
+ char **argv; /* args */
} t_hp;
-int hook_del_atom(void *moldyn,void *hook_params) {
-
- t_moldyn *md;
- t_hp *hp;
+#define STATE_PRERUN 0x00
+#define STATE_INSERT 0x01
+#define STATE_POSTRUN 0x02
- md=moldyn;
- hp=hook_params;
+/* include the config file */
+#include "config.h"
- set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
- del_atom(md,2);
+int insert_atoms(t_moldyn *moldyn) {
- return 0;
-}
-
-int hook_add_atom(void *moldyn,void *hook_params) {
-
- t_moldyn *md;
+ int i,j;
+ u8 run;
t_3dvec r,v,dist;
double d;
- unsigned char run;
- int i,j;
- t_atom *atom;
- t_hp *hp;
-
- md=moldyn;
- hp=hook_params;
- /* quit */
- if(hp->quit)
- return 0;
-
- /* switch on t scaling */
- if(md->schedule.count==0)
- set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+ t_atom *atom;
- /* last schedule add if there is enough carbon inside */
- if(hp->a_count==(INJECT*NR_ATOMS)) {
- hp->quit=1;
- moldyn_add_schedule(md,POSTRUN,1.0);
- return 0;
- }
+ atom=moldyn->atom;
- /* more relaxing time for too high temperatures */
- if(md->t-md->t_ref>T_C) {
- moldyn_add_schedule(md,RELAX_S,1.0);
- return 0;
- }
+ v.x=0; v.y=0; v.z=0;
- /* inject carbon atoms */
- printf("injecting another %d atoms ... (-> %d / %d)\n",
- NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
- for(j=0;j<NR_ATOMS;j++) {
+ for(j=0;j<INS_ATOMS;j++) {
run=1;
while(run) {
// tetrahedral
r.z=0.0;
*/
// 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;
- //
+ */
// 110 dumbbell
/*
r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
*/
// random
- /*
- r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
- r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
- r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
- */
+ //
+ 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;
+ //
// offset
- r.x+=INJ_OFFSET;
- r.y+=INJ_OFFSET;
- r.z+=INJ_OFFSET;
+ r.x+=INS_OFFSET;
+ r.y+=INS_OFFSET;
+ r.z+=INS_OFFSET;
/* assume valid coordinates */
run=0;
- for(i=0;i<md->count;i++) {
- atom=&(md->atom[i]);
+ for(i=0;i<moldyn->count;i++) {
+ atom=&(moldyn->atom[i]);
v3_sub(&dist,&(atom->r),&r);
+ check_per_bound(moldyn,&dist);
d=v3_absolute_square(&dist);
/* reject coordinates */
- if(d<R_C) {
+ if(d<INS_R_C) {
//printf("atom %d - %f\n",i,d);
run=1;
break;
}
}
}
- v.x=0; v.y=0; v.z=0;
-#ifdef INJ_TYPE_CARBON
- add_atom(md,C,M_C,1,
-#else
- add_atom(md,SI,M_SI,0,
-#endif
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
+ 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,
&r,&v);
}
- hp->a_count+=NR_ATOMS;
- /* add schedule for simulating injected atoms ;) */
- moldyn_add_schedule(md,RELAX_S,1.0);
+ return 0;
+}
+
+int sic_hook(void *moldyn,void *hook_params) {
+
+ t_hp *hp;
+ t_moldyn *md;
+ int steps;
+ double tau;
+
+ hp=hook_params;
+ md=moldyn;
+
+ /* switch on t scaling */
+ if(md->schedule.count==0)
+ set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+
+ /* 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:
+ /* check temperature */
+ if(md->t_avg-md->t_ref>INS_DELTA_TC) {
+ steps=INS_RELAX;
+ tau=INS_TAU;
+ 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;
+ break;
+ case STATE_POSTRUN:
+ /* settings */
+ if(md->t-md->t_ref>POST_DELTA_TC) {
+ steps=POST_RELAX;
+ tau=POST_TAU;
+ }
+ /* 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;
+ break;
+ default:
+ printf("[hook] FATAL (default case!?!)\n");
+ break;
+ }
+
+ /* add schedule */
+ moldyn_add_schedule(md,steps,tau);
return 0;
}
int main(int argc,char **argv) {
- /* check argv */
- //if(argc!=3) {
- // printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
- // return -1;
- //}
-
/* main moldyn structure */
t_moldyn md;
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
0,LCNTX,LCNTY,LCNTZ,NULL);
// 1,LCNTX,LCNTY,LCNTZ,NULL);
- //
/* create zinkblende structure */
/*
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
- set_avg_skip(&md,(8.0/10.0*PRERUN));
+ set_avg_skip(&md,AVG_SKIP);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,PRERUN,1.0);
+ moldyn_add_schedule(&md,PRERUN,PRE_TAU);
/* schedule hook function */
memset(&hookparam,0,sizeof(t_hp));
hookparam.argc=argc;
hookparam.argv=argv;
- moldyn_set_schedule_hook(&md,&hook_add_atom,&hookparam);
+ moldyn_set_schedule_hook(&md,&sic_hook,&hookparam);
//moldyn_set_schedule_hook(&md,&hook_del_atom,&hookparam);
//moldyn_add_schedule(&md,POSTRUN,1.0);
projects / physik / posic.git / blobdiff