oqp.library.set_basis

Set up basis set for the molecule

Classes

BasisData

Functions

set_basis(mol)

Module Contents

class BasisData(mol)

mol

shell_num = 0

mpi_manager

num_atoms

atoms

atom_xyz

basis_names = []

shells_data = []

ecp

use_ecp = False

get_basis_data(elements, basis_name='STO-3G', el_index=0)

Retrieves and organizes electron shell data (and ECP data if present) for a specified element.

:param elements: Atomic number (int) of the element.
:param basis_name: Name of the basis set (default: 'STO-3G').
:param el_index: Index of the element in the molecule.
:return: A list of dictionaries containing shell data.

get_basislist()

Retrieves a list of basis names for structure.

:return: A list of basis names (strings).

create_shell_data()

Creates the shells data for each atom in the molecule based on provided basis sets.

:return: A list of all shells data across all atoms.

set_ecp_data()

Sets the ECP-related data in the molecule's data structure and appends it via oqp.

set_basis_data()

Sets the basis data for the molecule's shells, then sets the ECP data.

read_basis_fmt(url: str, elements: str) → dict

Reads and returns the 'elements' dictionary from a basis set specification.

:param url: A string indicating either a local file path ('file:/path/...').
:param basis_name: Optional name of the basis set, used by bse.get_basis if not a local file.
:param elements:
:return: Dictionary of basis data of element.

set_basis(mol)

Set up basis set for the molecule