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, gw_params, advanced_params, solver_type_per_imp, G_loc_all=None)[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
- gw_paramsdict
GW parameters as a dict
- advanced_paramsdict
advanced parameters as a dict
- solver_type_per_implist of str
List of solver types for each impurity
- G_loc_alllist of BlockGf (Green’s function) objects, optional
List of local Green’s functions for all shells
- Returns:
- sum_kSumKDFT object
The SumKDFT object containing the updated double counting
- dmft_tools.initial_self_energies.determine_dc_and_initial_sigma(general_params, gw_params, advanced_params, sum_k, archive, iteration_offset, G_loc_all, 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
- gw_paramsdict
GW 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
- G_loc_allGf
local Green function for all shells
- 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