Transition dipole moments

TDSEZ computes dipole couplings between eigenstates. zkit reads the static eigenstate output and exposes both full matrices and per-state rows.

Read full TDM matrices

from zkit.io.tdm import read_tdm

tdm = read_tdm("static/EigenData_h2p.inp.h5")
print(tdm.keys())
print(tdm["tdm_x"].shape)
print(tdm["tdm_x"].dtype)

If the file predates TDM output or no dipole axis was assembled, an empty dict is returned.

Extract transitions out of one state

from zkit.io.tdm import tdm_of_state, tdm_magnitude_of_state

row = tdm_of_state("static/EigenData_h2p.inp.h5", 0, axes="x")
print(row["tdm_x"].shape)

mag = tdm_magnitude_of_state("static/EigenData_h2p.inp.h5", 0, axes=["x", "z"])
print(mag.shape)

Plot diagrams and heatmaps

from zkit.viz import plot_tdm

out = plot_tdm(
    "static/EigenData_h2p.inp.h5",
    outdir="figures",
    axes=["x", "z"],
    min_mu=1e-3,
    color_by="strength",
    prefix="h2p",
    dpi=150,
)
print(out["diagram"])
print(out["matrix"])

This writes:

• figures/h2p_diagram.png

• figures/h2p_matrix.png

Oscillator strength coloring

from zkit.viz.tdm import plot_transition_diagram

plot_transition_diagram(
    "static/EigenData_h2p.inp.h5",
    outfile="figures/h2p_f_diagram.png",
    axes="x",
    min_mu=1e-3,
    color_by="f",
    dpi=150,
)

color_by="f" colors arrows by oscillator strength

\[f_{ij} = \frac{2}{d} (E_j - E_i) |\mu_{ij}|^2.\]