diff --git a/doc/guide/images_scripts/dft_dmft_cthyb.py b/doc/guide/images_scripts/dft_dmft_cthyb.py index 7b7b223b..8b7cbb34 100644 --- a/doc/guide/images_scripts/dft_dmft_cthyb.py +++ b/doc/guide/images_scripts/dft_dmft_cthyb.py @@ -25,7 +25,7 @@ p["length_cycle"] = 200 p["n_warmup_cycles"] = 100000 p["n_cycles"] = 1000000 p["perform_tail_fit"] = True -p["fit_max_moments"] = 4 +p["fit_max_moment"] = 4 p["fit_min_n"] = 30 p["fit_max_n"] = 60 diff --git a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py b/doc/guide/images_scripts/dft_dmft_cthyb_slater.py index 7092a6cc..396a8660 100644 --- a/doc/guide/images_scripts/dft_dmft_cthyb_slater.py +++ b/doc/guide/images_scripts/dft_dmft_cthyb_slater.py @@ -26,7 +26,7 @@ p["length_cycle"] = 200 p["n_warmup_cycles"] = 100000 p["n_cycles"] = 1000000 p["perform_tail_fit"] = True -p["fit_max_moments"] = 4 +p["fit_max_moment"] = 4 p["fit_min_n"] = 30 p["fit_max_n"] = 60 @@ -62,7 +62,9 @@ orb_names = [i for i in range(n_orb)] gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].iteritems()] # Construct Slater U matrix -Umat = U_matrix(n_orb=n_orb, U_int=U, J_hund=J, basis='cubic',) +U_sph = U_matrix(l=2, U_int=U, J_hund=J) +U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k')) +Umat = t2g_submatrix(U_cubic, convention='wien2k') # Construct Hamiltonian and solver h_int = h_int_slater(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U_matrix=Umat)