dmft_cycle
main DMFT cycle, DMFT step, and helper functions
- dmft_cycle.dmft_cycle(general_params, solver_params, advanced_params, dft_params, gw_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
- dft_paramsdict
dft parameters as a dict
- gw_paramsdict
gw parameters as a dict
- 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