-
-/*
- * global variables, pse and atom colors (only needed here)
- */
-
-static char *pse_name[]={
- "*",
- "H",
- "He",
- "Li",
- "Be",
- "B",
- "C",
- "N",
- "O",
- "F",
- "Ne",
- "Na",
- "Mg",
- "Al",
- "Si",
- "P",
- "S",
- "Cl",
- "Ar",
-};
-
-static char *pse_col[]={
- "*",
- "White",
- "He",
- "Li",
- "Be",
- "B",
- "Gray",
- "N",
- "Blue",
- "F",
- "Ne",
- "Na",
- "Mg",
- "Al",
- "Yellow",
- "P",
- "S",
- "Cl",
- "Ar",
-};
-
-static double *pse_mass[]={
- 0,
- 0,
- 0,
- 0,
- 0,
- 0,
- M_C,
- 0,
- 0,
- 0,
- 0,
- 0,
- 0,
- 0,
- M_SI,
- 0,
- 0,
- 0,
- 0,
-};
-
-static double *pse_lc[]={
- 0,
- 0,
- 0,
- 0,
- 0,
- 0,
- LC_C,
- 0,
- 0,
- 0,
- 0,
- 0,
- 0,
- 0,
- LC_SI,
- 0,
- 0,
- 0,
- 0,
-};
-
printf(" p: %s",ptype?"yes":"no ");
if(ptype)
printf(" | type: %02x | factor: %f",ptype,ptc);
printf("\n");
printf(" p: %s",ptype?"yes":"no ");
if(ptype)
printf(" | type: %02x | factor: %f",ptype,ptc);
printf("\n");
- printf("[moldyn] p/t scaling:\n");
-
- printf(" p: %s",ptype?"yes":"no ");
- if(ptype)
- printf(" | type: %02x | factor: %f",ptype,ptc);
- printf("\n");
+ printf("[moldyn] t scaling:\n");
moldyn->func3b_k1=tersoff_mult_3bp_k1;
moldyn->func3b_j2=tersoff_mult_3bp_j2;
moldyn->func3b_k2=tersoff_mult_3bp_k2;
moldyn->func3b_k1=tersoff_mult_3bp_k1;
moldyn->func3b_j2=tersoff_mult_3bp_j2;
moldyn->func3b_k2=tersoff_mult_3bp_k2;
case CUBIC:
set_nn_dist(moldyn,lc);
ret=cubic_init(a,b,c,lc,atom,&orig);
case CUBIC:
set_nn_dist(moldyn,lc);
ret=cubic_init(a,b,c,lc,atom,&orig);
break;
case FCC:
if(!origin)
v3_scale(&orig,&orig,0.5);
set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
ret=fcc_init(a,b,c,lc,atom,&orig);
break;
case FCC:
if(!origin)
v3_scale(&orig,&orig,0.5);
set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
ret=fcc_init(a,b,c,lc,atom,&orig);
break;
case DIAMOND:
if(!origin)
v3_scale(&orig,&orig,0.25);
set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
ret=diamond_init(a,b,c,lc,atom,&orig);
break;
case DIAMOND:
if(!origin)
v3_scale(&orig,&orig,0.25);
set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
ret=diamond_init(a,b,c,lc,atom,&orig);
printf("[moldyn] WARNING: cutoff > 0.5 x dim.y\n");
if(moldyn->cutoff>0.5*moldyn->dim.z)
printf("[moldyn] WARNING: cutoff > 0.5 x dim.z\n");
printf("[moldyn] WARNING: cutoff > 0.5 x dim.y\n");
if(moldyn->cutoff>0.5*moldyn->dim.z)
printf("[moldyn] WARNING: cutoff > 0.5 x dim.z\n");
sched->count,i,moldyn->total_steps,
moldyn->t,moldyn->t_avg,
moldyn->p/BAR,moldyn->p_avg/BAR,
sched->count,i,moldyn->total_steps,
moldyn->t,moldyn->t_avg,
moldyn->p/BAR,moldyn->p_avg/BAR,
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;