triqs_dftkit.vasp.symmetry

VASP symmetry tools for IBZ-based DMFT.

Functions

atom_permutation(R_cart, positions, lattice, ...)	Permutation of the crystal atoms under the Cartesian operation R_cart.
build_symmcorr(vasp_h5, corr_shells, ...[, sym])	Build the dft_symmcorr_input data for the correlated shells.
local_sums(proj_mat, hopping, f_weights, ...)	Occupation sum_k w_k P f P^dag and local Hamiltonian sum_k w_k P H P^dag of every correlated shell over the first n_k k-points, shape (n_spin, dim, dim) per shell.
read_vasp_symmetry(vasp_h5)	Read the symmetry-relevant data from a vaspout.h5 file.
real_harmonic_rotation(R, l)	Rotation matrix of the real (cubic) harmonics of angular momentum l under the Cartesian orthogonal operation R (det = +-1).
symmetrization_error(symm_data, proj_mat, ...)	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.
symmetrize_local(symm_data, local)	Symmetrize per-shell matrices local[icrsh][spin] (summed on the IBZ) with the operations of symm_data, following triqs_dft_tools.symmetry.Symmetry, including how the image of a shell is found (comparison of the whole orbit dict).