dmft_tools.initial_self_energies

Contains all functions related to determining the double counting and the initial self-energy.

dmft_tools.initial_self_energies.calculate_double_counting(sum_k, density_matrix, general_params, advanced_params, solver_type_per_imp)[source]

Calculates the double counting, including all manipulations from advanced_params.

Parameters:	sum_kSumkDFT object density_matrixlist of gf_struct_solver like List of density matrices for all inequivalent shells general_paramsdict general parameters as a dict advanced_paramsdict advanced parameters as a dict
Returns:	sum_kSumKDFT object The SumKDFT object containing the updated double counting

dmft_tools.initial_self_energies.determine_dc_and_initial_sigma(general_params, advanced_params, sum_k, archive, iteration_offset, density_mat_dft, solvers, solver_type_per_imp)[source]

Determines the double counting (DC) and the initial Sigma. This can happen in five different ways: * Calculation resumed: use the previous DC and the Sigma of the last complete calculation.

Calculation initialized with load_sigma: use the DC and Sigma from the previous file. If the DC changed (and therefore the Hartree shift), the initial Sigma is adjusted by that.
New calculation, with DC: calculate the DC, then initialize the Sigma as the DC, effectively starting the calculation from the DFT Green’s function. Also breaks magnetic symmetry if calculation is magnetic.
New calculation, without DC: Sigma is initialized as 0, starting the calculation from the DFT Green’s function.

Parameters:

general_paramsdict: general parameters as a dict
advanced_paramsdict: advanced parameters as a dict
sum_kSumkDFT object: Sumk object with the information about the correct block structure
archiveHDFArchive: the archive of the current calculation
iteration_offsetint: the iterations done before this calculation
density_mat_dftnumpy array: DFT density matrix
solverslist: list of Solver instances

Returns:

sum_kSumkDFT object: the SumkDFT object, updated by the initial Sigma and the DC
solverslist: list of Solver instances, updated by the initial Sigma