- 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);
- printf("[sic] check: there are %d atoms\n",md.count);
- printf("[sic] check: atoms x pos: %.15f %.15f\n",md.atom[0].r.x,md.atom[1].r.x);
- printf("[sic] check: atoms x vel: %.15f %.15f\n",md.atom[0].v.x,md.atom[1].v.x);
- printf("[sic] check: atoms mass: %.35f %.35f\n",md.atom[0].mass,md.atom[1].mass);
+ 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=-0.55*0.25*sqrt(3.0)*LC_SI; 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=+0.55*0.25*sqrt(3.0)*LC_SI; 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);
+
+ /* setting a nearest neighbour distance for the moldyn checks */
+ set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */