Class: Aims::Gallium

Inherits:
Geometry show all
Defined in:
lib/aims/Tetragonal.rb

Instance Attribute Summary

Attributes inherited from Geometry

#lattice_vectors

Instance Method Summary collapse

Methods inherited from Geometry

#<<, #[], #add_plane, #add_plane_cartesian, #add_plane_miller, #align_x, #atoms, #atoms=, #bonds, #bounding_box, #cartesian_from_miller, #center, #clear_planes, #copy, #correct, #delta, #displace, #each, #empty?, #format_geometry_in, #format_xyz, #make_bonds, #miller_from_cartesian, #periodic?, #recache_visible_atoms, #remove_atom, #remove_atoms, #remove_plane, #repeat, #rotate, #set_miller_indices, #size, #to_s

Methods included from Vectorize

#cross, #dot

Constructor Details

#initialize(a, b, c, u, v) ⇒ Gallium

Returns a new instance of Gallium.



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# File 'lib/aims/Tetragonal.rb', line 20

def initialize(a, b, c, u, v)
  v1 = Vector[a/2.0, -b/2.0, 0]
  v2 = Vector[a/2.0, b/2.0, 0]
  v3 = Vector[0, 0, c]
  
  atoms = [Atom.new(0, u*b, v*c, "Ga"),
           Atom.new(0, -u*b, -v*c, "Ga"),
           Atom.new(0, (0.5+u)*b, (0.5-v)*c, "Ga"),
           Atom.new(0, (0.5-u)*b, (0.5+v)*c, "Ga")]
  super(atoms, [v1, v2, v3])
end