X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=05de728c9e9cdd4be50bf73a1e1a51fd6956d195;hb=b5b47daaa3718c4dec2056fe5147668023575b8e;hp=d50c35ea353021153c172a08fa8bfbb2db9cecfc;hpb=58fd691b276fbe87593036714f26dbfe7486cbeb;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index d50c35e..05de728 100644 --- a/sic.c +++ b/sic.c @@ -8,7 +8,6 @@ #include #include "moldyn.h" -#include "posic.h" /* potential */ #include "potentials/harmonic_oscillator.h" @@ -21,10 +20,57 @@ #include "potentials/tersoff.h" #endif +//#define INJECT 800 #define INJECT 1 -#define NR_ATOMS 4 +#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 */ +} t_hp; + +int hook_del_atom(void *moldyn,void *hook_params) { -int hook(void *moldyn,void *hook_params) { + t_moldyn *md; + t_hp *hp; + + md=moldyn; + hp=hook_params; + + set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); + del_atom(md,2); + + return 0; +} + +int hook_add_atom(void *moldyn,void *hook_params) { t_moldyn *md; t_3dvec r,v,dist; @@ -32,46 +78,95 @@ 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); - printf("\nschedule hook: "); + /* 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; + } + + /* 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; + } - 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; + // tetrahedral + /* + r.x=0.0; + r.y=0.0; + 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; + 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; + */ + // 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; + */ + // offset + r.x+=INJ_OFFSET; + r.y+=INJ_OFFSET; + r.z+=INJ_OFFSET; + /* 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,RELAX_S,1.0); return 0; } @@ -79,21 +174,21 @@ 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; - /* atom injection counter */ - int inject; - /* testing location & velocity vector */ t_3dvec r,v; memset(&r,0,sizeof(t_3dvec)); @@ -125,11 +220,15 @@ int main(int argc,char **argv) { set_potential_params(&md,&tp); #endif - /* cutoff radius */ + /* cutoff radius & bondlen */ #ifdef ALBE set_cutoff(&md,ALBE_S_SI); + set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC); + //set_cutoff(&md,ALBE_S_C); #else set_cutoff(&md,TM_S_SI); + set_bondlen(&md,TM_S_SI,TM_S_C,-1.0); + //set_cutoff(&md,TM_S_C); #endif /* @@ -209,36 +308,57 @@ int main(int argc,char **argv) { albe_mult_complete_params(&ap); /* set (initial) dimensions of simulation volume */ - set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE); - //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); - //set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE); - //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE); - //set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE); +#ifdef ALBE + 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); +#else + 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 /* set periodic boundary conditions in all directions */ set_pbc(&md,TRUE,TRUE,TRUE); /* create the lattice / place atoms */ - //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_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, +#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,LCNTX,LCNTY,LCNTZ,NULL); + // 1,LCNTX,LCNTY,LCNTZ,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,LCNTX,LCNTY,LCNTZ,&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,LCNTX,LCNTY,LCNTZ,&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, - 1,6,6,6,&r); + 0,LCNTX,LCNTY,LCNTZ,&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,LCNTX,LCNTY,LCNTZ,&r); +#endif */ + /* check for right atom placing */ moldyn_bc_check(&md); /* testing configuration */ @@ -277,7 +397,11 @@ 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,(8.0/10.0*PRERUN)); + /* set p/t scaling */ + //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0); //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001, // T_SCALE_BERENDSEN,100.0); //set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0); @@ -287,33 +411,24 @@ int main(int argc,char **argv) { thermal_init(&md,TRUE); /* create the simulation schedule */ - /* initial configuration */ - moldyn_add_schedule(&md,10000,1.0); - //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); - //moldyn_add_schedule(&md,1000,1.0); - /* adding atoms */ - //for(inject=0;inject