Geometry¶
Change or get info on the current geometrical configuration, e.g. number of cells in the three crystal translation directions.
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spirit.geometry.
BRAVAIS_LATTICE_BCC
= 7¶ Body centered cubic
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spirit.geometry.
BRAVAIS_LATTICE_FCC
= 8¶ Face centered cubic
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spirit.geometry.
BRAVAIS_LATTICE_HCP
= 6¶ Hexagonal close packed
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spirit.geometry.
BRAVAIS_LATTICE_HEX2D
= 3¶ Hexagonal (60deg)
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spirit.geometry.
BRAVAIS_LATTICE_HEX2D_120
= 5¶ Hexagonal (120deg)
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spirit.geometry.
BRAVAIS_LATTICE_HEX2D_60
= 4¶ Hexagonal (60deg)
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spirit.geometry.
BRAVAIS_LATTICE_IRREGULAR
= 0¶ Irregular
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spirit.geometry.
BRAVAIS_LATTICE_RECTILINEAR
= 1¶ Rectilinear
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spirit.geometry.
BRAVAIS_LATTICE_SC
= 2¶ Simple cubic
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spirit.geometry.
get_atom_types
(p_state, idx_image=-1, idx_chain=-1)¶ Get the types of all atoms as a numpy.array_view of shape(NOS).
If e.g. disorder is activated, this allows to view and manipulate the types of individual atoms.
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spirit.geometry.
get_bounds
(p_state, idx_image=-1, idx_chain=-1)¶ Get the bounds of the system in global coordinates.
Returns two arrays of shape(3) containing minimum and maximum bounds respectively.
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spirit.geometry.
get_bravais_lattice_type
(p_state, idx_image=-1, idx_chain=-1)¶ Get the bravais lattice type corresponding to one of the integers defined above.
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spirit.geometry.
get_bravais_vectors
(p_state, idx_image=-1, idx_chain=-1)¶ Get the Bravais vectors.
Returns three arrays of shape(3).
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spirit.geometry.
get_center
(p_state, idx_image=-1, idx_chain=-1)¶ Get the center of the system in global coordinates.
Returns an array of shape(3).
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spirit.geometry.
get_dimensionality
(p_state, idx_image=-1, idx_chain=-1)¶ Get the dimensionality of the geometry.
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spirit.geometry.
get_n_cell_atoms
(p_state, idx_image=-1, idx_chain=-1)¶ Get the number of atoms in the basis cell.
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spirit.geometry.
get_n_cells
(p_state, idx_image=-1, idx_chain=-1)¶ Get the number of basis cells along the three bravais vectors.
Returns an array of shape(3).
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spirit.geometry.
get_positions
(p_state, idx_image=-1, idx_chain=-1)¶ Returns a numpy.array_view of shape(NOS, 3) with the components of each spins position.
Changing the contents of this array_view will have direct effect on the state and should not be done.
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spirit.geometry.
set_bravais_lattice_type
(p_state, lattice_type, idx_image=-1, idx_chain=-1)¶ Set the bravais vectors to one of the pre-defined lattice types.
Note: Irregular, Rectilinear and HCP cannot be used.
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spirit.geometry.
set_bravais_vectors
(p_state, ta=[1.0, 0.0, 0.0], tb=[0.0, 1.0, 0.0], tc=[0.0, 0.0, 1.0], idx_image=-1, idx_chain=-1)¶ Manually specify the bravais vectors.
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spirit.geometry.
set_cell_atom_types
(p_state, atom_types, idx_image=-1, idx_chain=-1)¶ Set the atom types of the atoms in the basis cell.
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spirit.geometry.
set_lattice_constant
(p_state, lattice_constant, idx_image=-1, idx_chain=-1)¶ Set the global lattice scaling constant.
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spirit.geometry.
set_mu_s
(p_state, mu_s, idx_image=-1, idx_chain=-1)¶ Set the magnetic moment of all atoms.
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spirit.geometry.
set_n_cells
(p_state, n_cells=[1, 1, 1], idx_image=-1, idx_chain=-1)¶ Set the number of basis cells along the three bravais vectors.