scine_autocas.chemical_elements

class scine_autocas.chemical_elements.Elements(double_d_shell=False)

List of dictionaries, which contains information for elements H - Xe.

Is used to create inital active space for valence electrons and orbitals.

Attributes

double_d_shell	(bool) flag to add 4d orbitals for 3rd row transition metals
double_d_shell_elements	(List[str]) defines which elements can have 4d orbitals through double d shell effect
element_list	(List[ElementDict]) defines name, atomic number, number of core orbitals, number of valence orbitals, core orbitals, and valence orbitals for each element.

Classes

Elements([double_d_shell])

List of dictionaries, which contains information for elements H - Xe.

__slots__ = ('double_d_shell', 'double_d_shell_elements', 'element_list')

__init__(double_d_shell=False)

Construct the element orbject.

Parameters

double_d_shellbool, optional

set the double_d_shell attribute

double_d_shell: bool

add 4d orbitals to valence space

double_d_shell_elements: List[str]

elements suited for double d shell option

element_list: List[scine_autocas.chemical_elements.ElementDict]

contains information on elements H - Og

get(element_string)

Return an dictionary of an element.

Parameters

element_stringstr

name of an element

Returns

elementElementDict

conatins required information of an atom

Raises

NotImplementedError

if element string is not found in element_list

rtype

ElementDict ..

get_core_orb_labels(atom)

Return orbital labels of core orbitals.

Parameters

atomstr

name of the element

Returns

labelsList[str]

List with all core orbital labels

rtype

List[str] ..

get_valence_orb_labels(atom)

Return orbital labels of valence orbitals.

Parameters

atomstr

name of the element

Returns

labelsList[str]

List with all core orbital labels

rtype

List[str] ..

__doc__ = 'List of dictionaries, which contains information for elements H - Xe.\n\n    Is used to create inital active space for valence electrons and orbitals.\n\n    Attributes\n    ----------\n    double_d_shell : bool\n        flag to add 4d orbitals for 3rd row transition metals\n    double_d_shell_elements : List[str]\n        defines which elements can have 4d orbitals through double d shell effect\n    element_list : List[ElementDict]\n        defines name, atomic number, number of core orbitals, number of valence\n        orbitals, core orbitals, and valence orbitals for each element.\n    '

__module__ = 'scine_autocas.chemical_elements'

get_core_orbitals(atom)

Get the number of core orbitals for an element.

Parameters

atomstr

name of the atom

Returns

n_core_orbitalsint

number of core orbitals

rtype

int ..

get_valence_orbitals(atom)

Get the number of valence orbitals for an element.

Parameters

atomstr

name of the atom

Returns

valence_orbitalsint

number of valence orbitals

rtype

int ..

get_electrons(atom)

Get the number of electrons for an element.

Parameters

atomstr

name of the atom

Returns

atomic_numberint

number of electrons

rtype

int ..