Data: Getter Functions

Data: Getter Functions#

This module only contains some convenience functions for collecting constants for a given set of atomic numbers.

tad_mctc.data.getters.get_atomic_masses(numbers, atomic_units=True, device=None, dtype=None)[source]#

Get isotope-averaged atomic masses for all numbers.

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system of shape (..., nat).

  • atomic_units (bool, optional) – Flag for unit conversion. If True (default), the atomic masses will be returned in atomic units. If False, the unit remains g/mol.

  • device (torch.device | None, optional) – Device to store the tensor. If None (default), the default device is used.

  • dtype (torch.dtype, optional) – Data type of the tensor. If None (default), the default dtype is used.

Returns:

Atomic masses of shape (..., nat).

Return type:

Tensor

tad_mctc.data.getters.get_ecore(numbers, device=None, dtype=None)[source]#

Get number of core electrons for all numbers.

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system of shape (..., nat).

  • device (torch.device | None, optional) – Device to store the tensor. If None (default), the default device is used.

  • dtype (torch.dtype, optional) – Data type of the tensor. If None (default), the default dtype is used.

Returns:

Number of core electrons of shape (..., nat).

Return type:

Tensor

tad_mctc.data.getters.get_hardness(numbers, device=None, dtype=None)[source]#

Get hardness for all numbers.

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system of shape (..., nat).

  • device (torch.device | None, optional) – Device to store the tensor. If None (default), the default device is used.

  • dtype (torch.dtype, optional) – Data type of the tensor. If None (default), the default dtype is used.

Returns:

Hardness values of shape (..., nat).

Return type:

Tensor

tad_mctc.data.getters.get_zvalence(numbers, device=None, dtype=None)[source]#

Get charge of valence shell for all numbers.

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system of shape (..., nat).

  • device (torch.device | None, optional) – Device to store the tensor. If None (default), the default device is used.

  • dtype (torch.dtype, optional) – Data type of the tensor. If None (default), the default dtype is used.

Returns:

Charges of valence shell of atoms of shape (..., nat).

Return type:

Tensor

Contents