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mirror of https://github.com/triqs/dft_tools synced 2024-07-19 17:33:38 +02:00
This commit is contained in:
Manuel 2018-06-26 15:05:05 -04:00
parent 9782be2c93
commit e187958774
2 changed files with 5 additions and 3 deletions

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@ -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

View File

@ -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)