X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=1f9bbbe7b0932a7a20ee7881ef2ef005d8114395;hb=c1f74e23422d004f7b9d2493cc747871c7ebfbae;hp=426998a15fefbf87e436408189a3a1a746f1d8eb;hpb=0fbd532d8ddce9848df592ed586ffba439369284;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 426998a..1f9bbbe 100644 --- a/sic.c +++ b/sic.c @@ -22,7 +22,17 @@ #endif #define INJECT 1 -#define NR_ATOMS 4 +#define NR_ATOMS 1 +#define R_C 1.0 +#define T_C 10.0 +#define LCNT 3 + +typedef struct s_hp { + int a_count; /* atom count */ + u8 quit; /* quit mark */ + int argc; /* arg count */ + char **argv; /* args */ +} t_hp; int hook(void *moldyn,void *hook_params) { @@ -32,46 +42,66 @@ int hook(void *moldyn,void *hook_params) { unsigned char run; int i,j; t_atom *atom; + t_hp *hp; md=moldyn; + hp=hook_params; -// vortrag -set_temperature(moldyn,(4-md->schedule.count)*1000.0); -set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); + /* quit */ + if(hp->quit) + return 0; -return 0; + /* switch on t scaling */ + if(md->schedule.count==0) + set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); + + /* last schedule add if there is enough carbon inside */ + if(hp->a_count==(INJECT*NR_ATOMS)) { + hp->quit=1; + moldyn_add_schedule(md,5000,1.0); + return 0; + } - printf("\nschedule hook: "); + /* more relaxing time for too high temperatures */ + if(md->t-md->t_ref>T_C) { + moldyn_add_schedule(md,10,1.0); + return 0; + } - if(!(md->schedule.count%2)) { - /* add carbon at random place, and enable t scaling */ - for(j=0;j %d / %d)\n", + NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS); + for(j=0;jrandom))*md->dim.x; - r.y=rand_get_double(&(md->random))*md->dim.y; - r.z=rand_get_double(&(md->random))*md->dim.z; + r.x=(rand_get_double(&(md->random))-0.5)*md->dim.x*0.37; + r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37; + r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37; + //r.x=(1.0*atoi(hp->argv[3])-4.5)/9.0*ALBE_LC_SI; + //r.y=(1.0*atoi(hp->argv[4])-4.5)/9.0*ALBE_LC_SI; + //r.z=(1.0*atoi(hp->argv[5])-4.5)/9.0*ALBE_LC_SI; + /* assume valid coordinates */ + run=0; for(i=0;icount;i++) { atom=&(md->atom[i]); v3_sub(&dist,&(atom->r),&r); d=v3_absolute_square(&dist); - if(d>TM_R_C) - run=0; + /* reject coordinates */ + if(da_count+=NR_ATOMS; + + /* add schedule for simulating injected atoms ;) */ + moldyn_add_schedule(md,10,1.0); return 0; } @@ -79,14 +109,17 @@ return 0; int main(int argc,char **argv) { /* check argv */ - if(argc!=3) { - printf("[sic] usage: %s \n",argv[0]); - return -1; - } + //if(argc!=3) { + // printf("[sic] usage: %s \n",argv[0]); + // return -1; + //} /* main moldyn structure */ t_moldyn md; + /* hook parameter structure */ + t_hp hookparam; + /* potential parameters */ t_tersoff_mult_params tp; t_albe_mult_params ap; @@ -209,42 +242,55 @@ int main(int argc,char **argv) { albe_mult_complete_params(&ap); /* set (initial) dimensions of simulation volume */ -#ifdef ALBLE - set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE); - //set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE); - //set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE); +#ifdef ALBE + set_dim(&md,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,TRUE); + //set_dim(&md,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,TRUE); + //set_dim(&md,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,TRUE); #else - set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); - //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE); + //set_dim(&md,LCNT*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE); + //set_dim(&md,LCNT*LC_C,LCNT*LC_C,LCNT*LC_C,TRUE); + set_dim(&md,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,TRUE); #endif /* set periodic boundary conditions in all directions */ set_pbc(&md,TRUE,TRUE,TRUE); /* create the lattice / place atoms */ -#ifdef ALBLE - create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI, +#ifdef ALBE + create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI, + //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C, #else - create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, - //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C, + //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, - 0,6,6,6,NULL); - // 1,6,6,6,NULL); + 0,LCNT,LCNT,LCNT,NULL); + // 1,LCNT,LCNT,LCNT,NULL); - /* create centered zinc blende lattice */ + /* create zinkblende structure */ /* - r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x; - create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI, +#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, + 0,LCNT,LCNT,LCNT,&r); + r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x; + create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C, ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - 0,6,6,6,&r); - r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x; - create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C, + 1,LCNT,LCNT,LCNT,&r); +#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, + 0,LCNT,LCNT,LCNT,&r); + r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x; + create_lattice(&md,FCC,TM_LC_SIC,C,M_C, ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, - 1,6,6,6,&r); + 1,LCNT,LCNT,LCNT,&r); +#endif */ + /* check for right atom placing */ moldyn_bc_check(&md); /* testing configuration */ @@ -283,6 +329,9 @@ int main(int argc,char **argv) { set_temperature(&md,atof(argv[2])+273.0); set_pressure(&md,BAR); + /* set amount of steps to skip before average calc */ + set_avg_skip(&md,1000); + /* set p/t scaling */ //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0); //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001, @@ -294,8 +343,7 @@ int main(int argc,char **argv) { thermal_init(&md,TRUE); /* create the simulation schedule */ - /* initial configuration */ - moldyn_add_schedule(&md,3000,1.0); + moldyn_add_schedule(&md,1000,1.0); //moldyn_add_schedule(&md,1000,1.0); //moldyn_add_schedule(&md,1000,1.0); //moldyn_add_schedule(&md,1000,1.0); @@ -303,15 +351,15 @@ int main(int argc,char **argv) { //moldyn_add_schedule(&md,1000,1.0); /* adding atoms */ //for(inject=0;inject