johanjoensson / impurityModel / 33124382216

91%

Build Type

push

github

Committed by johanjoensson

Commit Message

Run spectroscopy at any core edge, and the crystal field on any shell

Two generalisations that both come down to naming a shell instead of assuming
one, plus the defects that surfaced once the assumptions were removed.

Arbitrary core -> valence transitions
  The spectroscopy path ran only the 2p -> 3d L2,3 edge. The shells are now
  named end to end -- slater_condon_Uop and dc_MLFT take explicit lv/lc, the
  transition operators take l_core/l_valence instead of unpacking nBaths.keys(),
  the dN windows and RIXS are told which shell is which, and ImpurityModel
  carries valence_l/core_l rather than having them re-inferred. A K edge
  (1s -> 2p) now parses, builds and solves. dc_MLFT's hardcoded 14/441 and
  (1/15, 3/70) became the spherical averages they always were.

Octahedral crystal field for any shell, not just d
  get_CF_hamiltonian followed a fixed e_g/t_2g splitting. It now follows the
  valence shell's own O_h level structure, tabulated in atomic_physics: one
  level for s and p, two for d (10Dq), three for f. An f shell needs TWO
  independent splittings -- the O_h invariants of l=3 span a two-dimensional
  space, so one number cannot place three levels. From l=5 up an irrep repeats
  and the point group no longer fixes the basis, which is refused with that
  reason. The l=3 cubic harmonics are exact; the level table is verified twice
  over, against an octahedral point-charge field and against the Stevens
  operators.

  n_bath = 0 is now supported: the Hubbard-I approximation, a correlated shell
  with no hybridization. The shell is named by the caller because "the shell
  that has a bath" cannot name one that has none. Bath blocks are all-or-nothing
  and an absent one drops its parameters instead of demanding values nothing
  reads.

Shell roles no longer over-constrain
  role = "core"/"valence" describes the Hamiltonian, which is meaningful for any
  pair of shells. |l_core - l_valence| = 1 constrains a transition operator, so
  it is ... (continued)

Coverage Stats

848 of 875 new or added lines in 24 files covered. (96.91%)

174 existing lines in 12 files now uncovered.

30427 of 33469 relevant lines covered (90.91%)

0.91 hits per line