retr module¶
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retr.
aflow_prim2conv
(*args, **kwargs)¶ Converts primitive cell vectors to conventional cell vectors using AFLOW convention.
Parameters: - cell (numpy.matrix) – 3x3 AFLOW primitive cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
Returns: 3x3 numpy.matrix of the cell in AFLOW conventional lattice vectors.
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retr.
aflow_conv2prim
(*args, **kwargs)¶ Converts conventional cell vectors to primitive cell vectors using AFLOW convention.
Parameters: - cell (numpy.matrix) – 3x3 AFLOW conventional cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
Returns: 3x3 numpy.matrix of the cell in AFLOW primitive lattice vectors.
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retr.
qe_prim2conv
(*args, **kwargs)¶ Converts primitive cell vectors to conventional cell vectors using Quantum Espresso convention.
Parameters: - cell (numpy.matrix) – 3x3 Quantum Espresso conventional cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
Returns: 3x3 numpy.matrix of the cell in Quantum Espresso primitive lattice vectors.
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retr.
qe_conv2prim
(*args, **kwargs)¶ Converts conventional cell vectors to primitive cell vectors using Quantum Espresso convention.
Parameters: - cell (numpy.matrix) – 3x3 Quantum Espresso conventional cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
Returns: 3x3 numpy.matrix of the cell in Quantum Espresso primitive lattice vectors.
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retr.
conv_aflow2qe
(*args, **kwargs)¶ Converts conventional cell vectors using AFLOW convention to conventional cell vectors using Quantum Espresso convention.
Parameters: - cell (numpy.matrix) – 3x3 AFLOW conventional cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
- angle (float) – Characteristic angle for the lattice structure, only necessary for rhombohedral (RHL) lattices
Returns: 3x3 numpy.matrix of the cell in Quantum Espresso conventional lattice vectors.
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retr.
conv_qe2aflow
(*args, **kwargs)¶ Converts conventional cell vectors using Quantum Espresso convention to conventional cell vectors using AFLOW convention.
Parameters: - cell (numpy.matrix) – 3x3 Quantum Espresso conventional cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
- angle (float) – Characteristic angle for the lattice structure, only necessary for rhombohedral (RHL) lattices
Returns: 3x3 numpy.matrix of the cell in AFLOW conventional lattice vectors.
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retr.
prim_aflow2qe
(*args, **kwargs)¶ Converts primitive cell vectors using AFLOW convention to primitive cell vectors using Quantum Espresso convention.
Parameters: - cell (numpy.matrix) – 3x3 AFLOW primitive cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
Returns: 3x3 numpy.matrix of the cell in Quantum Espresso primitive lattice vectors.
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retr.
prim_qe2aflow
(*args, **kwargs)¶ Converts primitive cell vectors using Quantum Espresso convention to primitive cell vectors using AFLOW convention.
Parameters: - cell (numpy.matrix) – 3x3 AFLOW primitive cell vectors
- ibrav (int) – Quantum Espresso Bravais lattice index of the crystal structure
Returns: 3x3 numpy.matrix of the cell in Quantum Espresso primitive lattice vectors.