dmft_tools.convergence
contain helper functions to check convergence
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dmft_tools.convergence.calc_convergence_quantities(sum_k, general_params, conv_obs, observables, solvers, G0_old, G_loc_all, Sigma_freq_previous)[source] Calculations convergence quantities, i.e. the difference in observables between the last and second to last iteration.
Parameters: - sum_kSumK Object instances
- general_paramsdict
general parameters as a dict
- conv_obslist of dicts
convergence observable arrays
- observableslist of dicts
observable arrays
- solverssolver objects
- G0_oldlist of block Gf object
last G0_freq
- G_loc_alllist of block Gf objects
G_loc extracted from before imp solver
- Sigma_freq_previouslist of block Gf objects
previous impurity sigma to compare with
Returns: - conv_obslist of dicts
updated convergence observable arrays
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dmft_tools.convergence.check_convergence(n_inequiv_shells, general_params, conv_obs)[source] check last iteration for convergence
Parameters: - n_inequiv_shellsint
Number of inequivalent shells as saved in SumkDFT object
- general_paramsdict
general parameters as a dict
- conv_obslist of dicts
convergence observable arrays
Returns: - is_convergedbool
true if desired accuracy is reached. None if no convergence criterion is set
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dmft_tools.convergence.max_G_diff(G1, G2, norm_temp=True)[source] calculates difference between two block Gfs uses numpy linalg norm on the last two indices first and then the norm along the mesh axis. The result is divided by sqrt(beta) for MeshImFreq and by sqrt(beta/#taupoints) for MeshImTime.
1/ (2* sqrt(beta)) sqrt( sum_n sum_ij [abs(G1 - G2)_ij(w_n)]^2 )
this is only done for MeshImFreq Gf objects, for all other meshes the weights are set to 1
Parameters: - G1Gf or BlockGf to compare
- G2Gf or BlockGf to compare
- norm_temp: bool, default = True
divide by an additional sqrt(beta) to account for temperature scaling only correct for uniformly distributed error.
- __Returns:__
- difffloat
difference between the two Gfs
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dmft_tools.convergence.prep_conv_file(general_params, sum_k)[source] Writes the header to the conv files
Parameters: - general_paramsdict
general parameters as a dict
- n_inequiv_shellsint
number of impurities for calculations
- __Returns:__
- nothing