triqs_dftkit.vasp.symmetry.symmetrization_error

triqs_dftkit.vasp.symmetry.symmetrization_error(symm_data, proj_mat, hopping, f_weights, bz_weights, n_orbitals, corr_shells)

Largest deviation of the symmetrized IBZ sums from the full-grid sums of the occupation and of the local Hamiltonian, for full-grid input arrays.

This checks the symmetry operations on the data themselves, independent of how they were constructed: wrong rotations, permutations or weights show up here. What remains for correct operations is the symmetry error of the VASP projectors (~1e-4 for the NiO test data).

Returns:

(float, float)

Maximum absolute deviation of the occupation matrices and of the local Hamiltonian (eV).