Atomic Number Table

class mlip.data.helpers.atomic_number_table.AtomicNumberTable(zs: Sequence[int])

The atomic number table which is handling the mappings between atomic species (indexes) and atomic numbers.

__init__(zs: Sequence[int])

Constructor.

Parameters:

zs – A sorted and deduplicated sequence of atomic numbers Z.

index_to_z(index: int) → int

Maps an index (i.e., a value of atomic species) to an atomic number Z.

Parameters:

index – The index to map to the atomic number.

Returns:

The atomic number Z.

z_to_index(atomic_number: int) → int

Maps an atomic number Z to an index (i.e., a value of atomic species).

Parameters:

atomic_number – The atomic number Z.

Returns:

The index.

z_to_index_map(max_atomic_number: int) → ndarray

Returns a Z-to-index map that can be used by multiple numbers at once.

Parameters:

max_atomic_number – The size of the resulting map array, i.e., the maximum atomic number to consider.

Returns:

The map which is an array where the array index is the atomic number and the value at that index is the atomic index.