X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=3c815bac57a9ce9d0325bb4e43523177e25ad79e;hb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555;hp=167735f2fa75f7ebdcc32d12b5d4f9f66c61dc05;hpb=e25ff194682ff5fac86c60701343103e74973bed;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index 167735f..3c815ba 100644 --- a/sic.c +++ b/sic.c @@ -13,22 +13,58 @@ /* potential */ #include "potentials/harmonic_oscillator.h" #include "potentials/lennard_jones.h" + +#ifdef TERSOFF_ORIG +#include "potentials/tersoff_orig.h" +#else #include "potentials/tersoff.h" +#endif + +#define INJECT 1 +#define NR_ATOMS 4 int hook(void *moldyn,void *hook_params) { t_moldyn *md; + t_3dvec r,v,dist; + double d; + unsigned char run; + int i,j; + t_atom *atom; md=moldyn; - /* switch to direct scaling in first hook */ - if(md->schedule.count==0) + printf("\nschedule hook: "); + + if(!(md->schedule.count%2)) { + /* add carbon at random place, and enable t scaling */ + 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; + 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; + } + } + v.x=0; v.y=0; v.z=0; + add_atom(md,C,M_C,1, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + &r,&v); + } + printf("adding atoms & enable t scaling\n"); set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0); - /* switch off temp scaling in second hook */ - if(md->schedule.count==1) + } + else { + /* disable t scaling */ + printf("disabling t scaling\n"); set_pt_scale(md,0,0,0,0); - - //set_temperature(md,md->t_ref-100.0); + } return 0; } @@ -49,6 +85,9 @@ int main(int argc,char **argv) { t_ho_params ho; t_tersoff_mult_params tp; + /* atom injection counter */ + int inject; + /* testing location & velocity vector */ t_3dvec r,v; memset(&r,0,sizeof(t_3dvec)); @@ -62,9 +101,16 @@ int main(int argc,char **argv) { /* choose potential */ set_potential1b(&md,tersoff_mult_1bp); - set_potential2b(&md,tersoff_mult_2bp); - set_potential2b_post(&md,tersoff_mult_post_2bp); - set_potential3b(&md,tersoff_mult_3bp); +#ifdef TERSOFF_ORIG + set_potential3b_j1(&md,tersoff_mult_2bp); + set_potential3b_k1(&md,tersoff_mult_3bp); + set_potential3b_j2(&md,tersoff_mult_post_2bp); +#else + set_potential3b_j1(&md,tersoff_mult_3bp_j1); + set_potential3b_k1(&md,tersoff_mult_3bp_k1); + set_potential3b_j2(&md,tersoff_mult_3bp_j2); + set_potential3b_k2(&md,tersoff_mult_3bp_k2); +#endif //set_potential2b(&md,lennard_jones); //set_potential2b(&md,harmonic_oscillator); set_potential_params(&md,&tp); @@ -124,7 +170,8 @@ int main(int argc,char **argv) { tersoff_mult_complete_params(&tp); /* set (initial) dimensions of simulation volume */ - set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); + //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE); + set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE); /* set periodic boundary conditions in all directions */ set_pbc(&md,TRUE,TRUE,TRUE); @@ -132,10 +179,21 @@ int main(int argc,char **argv) { /* create the lattice / place atoms */ //create_lattice(&md,CUBIC,LC_SI,SI,M_SI, //create_lattice(&md,FCC,LC_SI,SI,M_SI, - create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, - ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, + //create_lattice(&md,DIAMOND,LC_C,C,M_C, + // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, - 0,6,6,6); + // 1,6,6,6,NULL); + + /* create centered zinc blende lattice */ + r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; + create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + 0,6,6,6,&r); + r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x; + create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + 1,6,6,6,&r); moldyn_bc_check(&md); /* testing configuration */ @@ -154,9 +212,17 @@ int main(int argc,char **argv) { // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, // &r,&v); + //r.z=0.27*sqrt(3.0)*LC_SI/2.0; v.z=0; + //r.x=(TM_S_SI+TM_R_SI)/4.0; v.x=0; + //r.y=0; v.y=0; + //r.x=0; v.x=0; + //add_atom(&md,SI,M_SI,0, + // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + // ATOM_ATTR_2BP|ATOM_ATTR_HB, + // &r,&v); + //r.z=-r.z; v.z=-v.z; + //r.y=0; v.y=0; //r.x=0; v.x=0; - //r.y=0; v.y=0; - //r.z=sin(M_PI*60.0/180.0)*(TM_S_SI+TM_R_SI)/4.0; v.z=0; //add_atom(&md,SI,M_SI,0, // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, @@ -164,7 +230,7 @@ int main(int argc,char **argv) { /* set temperature & pressure */ set_temperature(&md,atof(argv[2])+273.0); - set_pressure(&md,ATM); + set_pressure(&md,BAR); /* set p/t scaling */ //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001, @@ -176,18 +242,27 @@ int main(int argc,char **argv) { thermal_init(&md,TRUE); /* create the simulation schedule */ - moldyn_add_schedule(&md,10001,1.0); - //moldyn_add_schedule(&md,501,1.0); - //moldyn_add_schedule(&md,501,1.0); + /* initial configuration */ + moldyn_add_schedule(&md,1000,1.0); + /* adding atoms */ + //for(inject=0;inject