def hc1_complete_cell():
"""HC1 completed cell"""
cell = Mol(rf.read_pos(_in_data("hc1_complete_cell.xyz")))
vectors = np.array([[12.1199998856, 0.0, 0.0], [0.0, 10.2849998474, 0.0],
[-5.4720203118, 0.0, 11.2441994632]])
cell.vectors = vectors
return cell
def hc1_quad():
"""HC1 quadrimer"""
out_mo = Mol(rf.read_pos(_in_data("hc1_quad.xyz")))
return out_mo
def at_list():
"""Return a water dimer atom list"""
out_list = rf.read_pos("h2o_dimer.xyz")
return out_list
def at_list():
"""Water dimer atom list"""
out_list = rf.read_pos(_in_data("h2o_dimer.xyz"))
return out_list
def hc1_quad():
"""Return a HC1 quadrimer"""
out_mo = Mol(rf.read_pos("hc1_quad.xyz"))
return out_mo