dmft_tools.observables
Contains all functions related to the observables.
-
dmft_tools.observables.add_dft_values_as_zeroth_iteration(observables, general_params, solver_type_per_imp, dft_mu, dft_energy, sum_k, G_loc_all_dft, density_mat_dft, shell_multiplicity)[source] Calculates the DFT observables that should be written as the zeroth iteration.
Parameters: - observablesobservable arrays/dicts
- general_paramsgeneral parameters as a dict
- dft_mudft chemical potential
- sum_kSumK Object instances
- G_loc_all_dftGloc from DFT for G(beta/2)
- density_mat_dftoccupations from DFT
- shell_multiplicitydegeneracy of impurities
Returns: - observables: list of dicts
-
dmft_tools.observables.add_dmft_observables(observables, general_params, solver_params, map_imp_solver, solver_type_per_imp, dft_energy, it, solvers, h_int, previous_mu, sum_k, density_mat, shell_multiplicity, E_bandcorr)[source] calculates the observables for given Input, I decided to calculate the observables not adhoc since it should be done only once by the master_node
Parameters: - observablesobservable arrays/dicts
- general_paramsgeneral parameters as a dict
- solver_paramssolver parameters as a dict
- ititeration counter
- solversSolver instances
- h_intinteraction hamiltonian
- previous_mudmft chemical potential for which the calculation was just done
- sum_kSumK Object instances
- density_matDMFT occupations
- shell_multiplicitydegeneracy of impurities
- E_bandcorrE_kin_dmft - E_kin_dft, either calculated man or from sum_k method if CSC
Returns: - observables: list of dicts
-
dmft_tools.observables.calc_Z(Sigma)[source] calculates the inverse mass enhancement from the impurity self-energy by a simple linear fit estimate: [ 1 - ((Im S_iw[n_iw0+1]-S_iw[n_iw0])/(iw[n_iw0+1]-iw[n_iw0])) ]^-1
Parameters: - Sigma: Gf on MeshImFreq
self-energy on Matsubara mesh
Returns: - orb_Z: 1d numpy array
list of Z values per orbital in Sigma
-
dmft_tools.observables.calc_bandcorr_man(general_params, sum_k, E_kin_dft)[source] Calculates the correlated kinetic energy from DMFT for target states and then determines the band correction energy
Parameters: - general_paramsdict
general parameters as a dict
- sum_kSumK Object instances
- E_kin_dft: float
kinetic energy from DFT
Returns: - E_bandcorr: float
band energy correction E_kin_dmft - E_kin_dft
-
dmft_tools.observables.calc_dft_kin_en(general_params, sum_k, dft_mu)[source] Calculates the kinetic energy from DFT for target states
Parameters: - general_paramsdict
general parameters as a dict
- sum_kSumK Object instances
- dft_mu: float
DFT fermi energy
Returns: - E_kin_dft: float
kinetic energy from DFT
-
dmft_tools.observables.prep_observables(h5_archive, sum_k)[source] prepares the observable arrays and files for the DMFT calculation
Parameters: - h5_archive: hdf archive instance
hdf archive for calculation
- sum_kSumK Object instances
Returns: - observablesdict
observable array for calculation