Utilities

gpaw.utilities.as_real_dtype(dtype)[source]

Convert dtype to real dtype.

>>> [as_real_dtype(dt) for dt in
...  [np.float32, np.float64, complex]]
[dtype('float32'), dtype('float64'), dtype('float64')]
gpaw.utilities.as_complex_dtype(dtype)[source]

Convert dtype to complex dtype.

>>> [as_complex_dtype(dt) for dt in
...  [np.float32, np.float64, complex]]
[dtype('complex64'), dtype('complex128'), dtype('complex128')]
class gpaw.utilities.partition.AtomPartition(comm, rank_a, name='unnamed')[source]

Represents atoms distributed on a standard grid descriptor.

gpaw.utilities.dipole.dipole_matrix_elements(*args, **kwargs)[source]

Deprecated.

Use gpaw.new.pwfd.wave_functions.PWFDWaveFunctions.dipole_matrix_elements instead.

gpaw.utilities.dipole.dipole_matrix_elements_from_calc(calc, n1, n2)[source]

Calculate dipole matrix-elements (units: eÅ).

Parameters:

  • n1 (int) – Band range.

  • n2 (int) – Band range.

gpaw.utilities.ekin.ekin(dataset)[source]

Calculate PAW kinetic energy contribution as a function of G.

Electron localization function (ELF)

gpaw.elf.elf(nt_sR, nt_grad2_sR, taut_sR, ncut=None)[source]

Pseudo electron localization function (ELF).

See:

Becke and Edgecombe, J. Chem. Phys., vol 92 (1990) 5397

More comprehensive definition in M. Kohout and A. Savin, Int. J. Quantum Chem., vol 60 (1996) 875-882

Parameters:

  • nt_sR (ndarray) – Pseudo valence density.

  • nt_grad2_sR (ndarray) – Squared norm of the density gradient.

  • taut_sR (ndarray) – Kinetic energy density.

  • ncut (float | None) – Minimum density cutoff parameter.

Returns:

Array of ELF values.

Return type:

np.ndarray

gpaw.elf.elf_from_dft_calculation(dft, ncut=1e-06)[source]

Calculate the electronic localization function.

Parameters:

  • dft (DFT | ASECalculator) – DFT-calculation object.

  • ncut (float) – Density cutoff below which the ELF is zero.

Returns:

ELF values.

Return type:

UGArray