poles
- edrixs.poles.get_spectra_from_poles(poles_dict, omega_mesh, gamma_mesh, temperature)[source]
Given the dict of poles, calculate XAS or RIXS spectra using continued fraction formula,
\[I(\omega_{i}) =-\frac{1}{\pi}\text{Im} \left[ \frac{1}{x - \alpha_{0} - \frac{\beta_{1}^2}{x-\alpha_{1} - \frac{\beta_{2}^2}{x-\alpha_{2} - ...}} }\right],\]where, \(x = \omega_{i}+i\Gamma_{i} + E_{g}\).
- Parameters:
- poles_dict: dict
Dict containing information of poles, which are calculated from xas_fsolver and rixs_fsolver. The private Fortran I/O helper
read_poles_from_fileconstructs this dictionary from native pole files.- omega_mesh: 1d float array
Energy grid.
- gamma_mesh: 1d float array
Life-time broadening.
- temperature: float number
Temperature (K) for boltzmann distribution.
- Returns:
- spectra: 1d float array
The calculated XAS or RIXS spectra.
- edrixs.poles.merge_pole_dicts(list_pole_dict)[source]
Given a list of dict of poles, merge them into one dict of poles
- Parameters:
- list_pole_dict: list of dict
Dict containing information of poles, which are calculated from xas_fsolver and rixs_fsolver.
- Returns:
- new_pole_dict: dict of poles
New dict of poles.