dmft_cycle

main DMFT cycle, DMFT step, and helper functions

dmft_cycle.dmft_cycle(general_params, solver_params, advanced_params, dft_params, n_iter, dft_irred_kpt_indices=None, dft_energy=None)[source]

main dmft cycle that works for one shot and CSC equally

Parameters:

general_paramsdict: general parameters as a dict
solver_paramsdict: solver parameters as a dict
advanced_paramsdict: advanced parameters as a dict
observablesdict: current observable array for calculation
n_iterint: number of iterations to be executed
dft_irred_kpt_indices: iterable of int: If given, writes density correction for csc calculations only for irreducible kpoints

Returns:

observablesdict: updated observable array for calculation