retr module

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.
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.
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.
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.
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.
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.
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.
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.