Entry Point

dopyqo.run(config: DopyqoConfig | dict, mats: MatrixElements = MatrixElements(h_pq_kin=None, h_pq_pp=None, h_pq_core=None, h_pqrs=None, h_pq_ewald=None, energy_frozen_core=None, energy_ewald=None, energy_e_self=None, transform_matrix=None), return_h: bool = True, return_wfc: bool = True, return_mats: bool = True, show_banner=True, verbosity: int = 2, show_mat_calc_progress: bool = False) → tuple[dict, Wfc | None, Hamiltonian | None, MatrixElements | None][source]

Run a Dopyqo calculation

Parameters:

  • config (DopyqoConfig | dict) – Dopyqo config or dictionary that can be converted into a DopyqoConfig object

  • mats (dopyqo.MatrixElements, optional) – dopyqo.MatrixElements object. Matrix elements that are not None are not calculate and used from this parameter instead. Defaults to dopyqo.MatrixElements().

  • return_h (bool, optional) – If the the created dopyqo.Hamiltonian object is returned. Defaults to True.

  • return_wfc (bool, optional) – If the the created dopyqo.Wftc object is returned. Defaults to True.

  • return_mats (bool, optional) – If the the created dopyqo.MatrixElements object is returned. Defaults to True.

  • show_banner (bool, optional) – If the Dopyqo banner is shown. Defaults to True.

  • verbosity (int, optional) – Verbosity of the printed output. Higher is more verbose. 0 is minimal prints, 1 prints the active space, 2 prints summaries of everything. Defaults to 2.

  • show_mat_calc_progress (bool, optional) – Show the progress of the matrix element calculation using spinners and timers. Defaults to False.

Returns:

Dictionary of energies, and dopyqo.Wfc object,

dopyqo.Hamiltonian object, dopyqo.MatrixElements object

Return type:

tuple[dict, dopyqo.Wfc | None, dopyqo.Hamiltonian | None, dopyqo.MatrixElements | None]