triqs_dft_tools.sumk_dft.SumkDFT.calculate_diagonalization_matrix
- SumkDFT.calculate_diagonalization_matrix(prop_to_be_diagonal='eal', calc_in_solver_blocks=True, write_to_blockstructure=True, shells=None)[source]
Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.
- Parameters:
prop_to_be_diagonal : string, optional
Defines the property to be diagonalized.
‘eal’ : local hamiltonian (i.e. crystal field)
‘dm’ : local density matrix
calc_in_solver_blocks : bool, optional
Whether the property shall be diagonalized in the full sumk structure, or just in the solver structure.
write_to_blockstructure : bool, optional
Whether the diagonalization matrix shall be written to the BlockStructure directly.
shells : list of int, optional
Indices of correlated shells to be diagonalized. None: all shells
- Returns:
trafo : dict
The transformation matrix for each spin-block in the correlated shell