atomic_force

Electronic density calculation class.

class AtomicForce(params: Parameters)

Bases: Target

Postprocessing / parsing functions for atomic forces.

Parameters:

params (mala.common.parameters.Parameters) – Parameters used to create this TargetBase object.

static convert_units(array, in_units='eV/Ang')

Convert the units of an array into the MALA units.

MALA units for the LDOS means 1/eV.

Parameters:

• array (numpy.array) – Data for which the units should be converted.

• in_units (string) –

  Units of array. Currently supported are:

  • 1/eV (no conversion, MALA unit)

  • 1/Ry

Returns:

converted_array – Data in 1/eV.

Return type:

numpy.array

get_feature_size()

Get dimension of this target if used as feature in ML.