#include "posic.h"
-#define TRUE 1
-#define FALSE 0
-
int main(int argc,char **argv) {
/* main moldyn structure */
/* potential parameters */
t_lj_params lj;
t_ho_params ho;
- //t_tersoff_mult_params tp;
+ t_tersoff_mult_params tp;
/* misc variables, mainly to initialize stuff */
t_3dvec r,v;
/* create the lattice / place atoms */
printf("[sic] creating atoms\n");
- memset(&v,0,sizeof(t_3dvec));
- r.y=0;
- r.z=0;
- r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- r.x=-r.x;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+ //memset(&v,0,sizeof(t_3dvec));
+ //r.y=0;
+ //r.z=0;
+ //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+ //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+ //r.x=-r.x;
+ //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
/* set temperature */
printf("[sic] setting temperature\n");