`aim2dat.utils.element_properties`¶

Module to retrieve physical and chemical properties of elements.

Module Contents¶

`get_atomic_mass`(element)	Return atomic mass of the element from the atomic number, element symbol or name.
`get_atomic_number`(element)	Return atomic number of the element from element symbol or name.
`get_atomic_radius`(element[, radius_type])	Return the covalent or van der Waals radius of the element. The following sources are
`get_electronegativity`(element[, scale])	Return the electronegativity of the element.
`get_element_groups`(element)	Return groups that contain the element from the atomic number, element symbol or name.
`get_element_symbol`(element)	Return symbol of the element from element number or name.
`get_group`(group_label)	Return all elements in the group.

aim2dat.utils.element_properties.get_atomic_mass(element)[source]¶

Return atomic mass of the element from the atomic number, element symbol or name.

Parameters:¶: element (str or int) – Atomic number, name or symbol of the element.
Returns:¶: element_number (int) – Atomic number of the element.

aim2dat.utils.element_properties.get_atomic_number(element)[source]¶

Return atomic number of the element from element symbol or name.

Parameters:¶: element (str or int) – Atomic number, name or symbol of the element.
Returns:¶: int – Atomic number of the element.

aim2dat.utils.element_properties.get_atomic_radius(element, radius_type='covalent')[source]¶

Return the covalent or van der Waals radius of the element. The following sources are used for different radius types:

Parameters:¶

element (str or int) – Atomic number, name or symbol of the element.
radius_type (str (optional)) – Radius type. Valid options are 'covalent', 'vdw', 'chen_manz', or 'vdw_charry_tkatchenko'.

Returns:¶

radius (float) – Atomic radius of the element.

Raises:¶

ValueError – If radius_type is not supported or has the wrong format.

aim2dat.utils.element_properties.get_electronegativity(element, scale='pauling')[source]¶

Return the electronegativity of the element.

Parameters:¶

element (str or int) – Atomic number, name or symbol of the element.
scale (str (optional)) – Electronegativity scale. Supported values are 'pauling' and 'allen'.

Returns:¶

electronegativity (float or None) – Electronegativity of the element.

aim2dat.utils.element_properties.get_element_groups(element)[source]¶

Return groups that contain the element from the atomic number, element symbol or name.

Parameters:¶: element (str or int) – Atomic number, name or symbol of the element.
Returns:¶: groups (set) – Set of groups.

aim2dat.utils.element_properties.get_element_symbol(element)[source]¶

Return symbol of the element from element number or name.

Parameters:¶: element (str or int) – Atomic number, name or symbol of the element.
Returns:¶: str – Symbol of the element.

aim2dat.utils.element_properties.get_group(group_label)[source]¶

Return all elements in the group.