- printf("[sic] creating atoms\n");
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- //ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
- //ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,5,5,5);
+ //printf("[sic] creating atoms\n");
+ //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // 0,5,5,5);
+
+ /* testing configuration */
+ r.x=2.7/2; v.x=0;
+ r.y=0; v.y=0;
+ r.z=0; v.z=0;
+ add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+ r.x=-2.7/2; v.x=0;
+ r.y=0; v.y=0;
+ r.z=0; v.z=0;
+ add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);