From: hackbard Date: Fri, 29 Jun 2007 12:08:29 +0000 (+0000) Subject: still playing around with heat capacity ... X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=b776d78d5fe14e550e2b4a51a2b837742ed6f850;p=physik%2Fposic.git still playing around with heat capacity ... --- diff --git a/moldyn.c b/moldyn.c index c130ef4..4c43f2e 100644 --- a/moldyn.c +++ b/moldyn.c @@ -1838,6 +1838,7 @@ int calc_fluctuations(double start,double end,t_moldyn *moldyn) { int count,ret; double time,pot,kin,tot; double p_sum,k_sum,t_sum; + double p2_sum,k2_sum,t2_sum; char buf[64]; char file[128+7]; @@ -1850,7 +1851,7 @@ int calc_fluctuations(double start,double end,t_moldyn *moldyn) { return fd; } - /* first calc the averages */ + /* calc the averages of A and A^2 */ p_sum=0.0; k_sum=0.0; t_sum=0.0; @@ -1865,38 +1866,21 @@ int calc_fluctuations(double start,double end,t_moldyn *moldyn) { p_sum+=pot; k_sum+=kin; t_sum+=tot; + p2_sum+=(pot*pot); + k2_sum+=(kin*kin); + t2_sum+=(tot*tot); count+=1; } - moldyn->p_m=p_sum/count; + /* averages */ moldyn->k_m=k_sum/count; + moldyn->p_m=p_sum/count; moldyn->t_m=t_sum/count; - /* mean square fluctuations */ - if(lseek(fd,SEEK_SET,0)<0) { - perror("[moldyn] lseek"); - return -1; - } - count=0; - p_sum=0.0; - k_sum=0.0; - t_sum=0.0; - while(1) { - ret=get_line(fd,buf,63); - if(ret<=0) break; - if(buf[0]=='#') continue; - sscanf(buf,"%lf %lf %lf %lf",&time,&kin,&pot,&tot); - if(timeend) break; - k_sum+=((kin-moldyn->k_m)*(kin-moldyn->k_m)); - p_sum+=((pot-moldyn->p_m)*(pot-moldyn->p_m)); - t_sum+=((tot-moldyn->t_m)*(tot-moldyn->t_m)); - count+=1; - } - - moldyn->dp2_m=p_sum/count; - moldyn->dk2_m=k_sum/count; - moldyn->dt2_m=t_sum/count; + /* rms */ + moldyn->dk2_m=k2_sum/count-moldyn->k_m*moldyn->k_m; + moldyn->dp2_m=p2_sum/count-moldyn->p_m*moldyn->p_m; + moldyn->dt2_m=t2_sum/count-moldyn->t_m*moldyn->t_m; printf(" averages : %f %f %f\n",moldyn->k_m, moldyn->p_m, diff --git a/sic.c b/sic.c index d50c35e..07f32bc 100644 --- a/sic.c +++ b/sic.c @@ -209,19 +209,25 @@ 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_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); +#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); +#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, +#ifdef ALBLE create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI, +#else + create_lattice(&md,DIAMOND,LC_SI,SI,M_SI, + //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C, +#endif ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, // ATOM_ATTR_2BP|ATOM_ATTR_HB, 0,6,6,6,NULL); @@ -278,6 +284,7 @@ int main(int argc,char **argv) { set_pressure(&md,BAR); /* 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); @@ -288,7 +295,7 @@ int main(int argc,char **argv) { /* create the simulation schedule */ /* initial configuration */ - moldyn_add_schedule(&md,10000,1.0); + 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); @@ -331,7 +338,7 @@ return 0; */ /* response functions expressed by energy fluctuations */ - calc_fluctuations(1000.0,9999.0,&md); + calc_fluctuations(1000.0,2999.0,&md); get_heat_capacity(&md); /* close */