lineshape_tools.lineshape
=========================

.. py:module:: lineshape_tools.lineshape

.. autoapi-nested-parse::

   Implements functionality to evaluate optical lineshapes.



Functions
---------

.. autoapisummary::

   lineshape_tools.lineshape.get_Stot
   lineshape_tools.lineshape.gaussian
   lineshape_tools.lineshape.lorentzian
   lineshape_tools.lineshape.get_phonon_spec_func
   lineshape_tools.lineshape.convert_A_to_L


Module Contents
---------------

.. py:function:: get_Stot(dq: numpy.ndarray, omega: numpy.ndarray) -> float

   Calculate the Huang-Rhys factor Stot.

   :param dq: mass-weighted displacement vector in normal mode basis in (amu^{1/2} Ang).
   :type dq: np.ndarray
   :param omega: normal mode phonon frequencies (in eV/amu/Ang^2).
   :type omega: np.ndarray


.. py:function:: gaussian(x: numpy.ndarray, s: float) -> numpy.ndarray

   Evaluate the Gaussian function with smearing s.


.. py:function:: lorentzian(x: numpy.ndarray, g: float) -> numpy.ndarray

   Evaluate the Lorentzian function with broadening g.


.. py:function:: get_phonon_spec_func(dq: numpy.ndarray, omega: numpy.ndarray, broadening: Broadening | None = None, resolution: float = 0.001, w_max: float | None = None, pad: float = 0.1, T: float = 0.0, **kwargs) -> tuple[numpy.ndarray, numpy.ndarray, numpy.ndarray, numpy.ndarray]

   Compute the phonon spectral function and related quantities.

   If broadening is not provided, kwargs will be passed to Broadening.create
   (see :func:`Broadening.create`).

   When T == 0. (the default), an optimized evaluation of the spectral function is utilized.

   :param dq: mass-weighted displacement vector in normal mode basis in (amu^{1/2} Ang).
   :type dq: np.ndarray
   :param omega: normal mode phonon frequencies (in eV/amu/Ang^2).
   :type omega: np.ndarray
   :param broadening: instance of :class:`Broadening`.
   :type broadening: Broadening
   :param resolution: desired energy resolution (in eV) of the calculated spectral functions.
   :type resolution: float
   :param w_max: maximum frequency in grid.
   :type w_max: np.ndarray
   :param pad: energy (in eV) below ZPL to pad the spectral function.
   :type pad: float
   :param T: Temperature in kelvin.
   :type T: float
   :param \*\*kwargs: keyword arguments passed to :func:`Broadening.create` when broadening is not
                      provided as input.

   :returns: frequencies at which the functions were evaluated at (ħω)
             dos (np.ndarray): phonon density of states ρ(ħω)
             S_w (np.ndarray): Huang-Rhys spectral density S(ħω)
             A_w (np.ndarray): spectral function A(ħω)
   :rtype: w (np.ndarray)


.. py:function:: convert_A_to_L(w: numpy.ndarray, A: numpy.ndarray, dE: float, emission: bool = True, norm: str = 'area') -> tuple[numpy.ndarray, numpy.ndarray]

   Convert phonon spectral function into a (normalized) optical intensity.

   :param w: frequencies (in eV) where A is evaluated.
   :type w: np.ndarray
   :param A: spectral function.
   :type A: np.ndarray
   :param dE: energy of the zero-phonon line.
   :type dE: float
   :param emission: determines if the intensity corresponds to emission or absorption.
   :type emission: bool
   :param norm: normalization of luminescence (area or max).
   :type norm: str

   :returns: expanded range of frequencies where intensity is evaluated.
             L (np.ndarray): optical intensity L(ħω) on expanded frequencies new_w.
   :rtype: new_w (np.ndarray)