SumkDFTTools.calculate_diagonalization_matrix(prop_to_be_diagonal='eal', calc_in_solver_blocks=True, write_to_blockstructure=True, shells=None)

Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.

prop_to_be_diagonalstring, optional

Defines the property to be diagonalized.

  • ‘eal’ : local hamiltonian (i.e. crystal field)

  • ‘dm’ : local density matrix

calc_in_solver_blocksbool, optional

Whether the property shall be diagonalized in the full sumk structure, or just in the solver structure.

write_to_blockstructurebool, optional

Whether the diagonalization matrix shall be written to the BlockStructure directly.

shellslist of int, optional

Indices of correlated shells to be diagonalized. None: all shells


The transformation matrix for each spin-block in the correlated shell