:orphan:

Starrett et al. 2014 mixture Figure 3
======================================

This benchmark compares the C--C, C--H, and H--H pair distributions of
:math:`\mathrm{CH}_{1.36}` with the solid IS-QM curves in Figure 3 of
:cite:t:`StarrettEtAl2014`.  It covers
:math:`\rho=2.94,5,15\ {\rm g\,cm^{-3}}` and
:math:`T=20,50,100\ {\rm kK}`.

The open markers are independent digitizations of the published curves.  The
bundled continuous curves were generated by the precursor implementation and
are retained with the exact configuration, revision, diagnostics, and file
checksums in the manifest.  They have not all been recomputed with the current
Otter revision.  Set the script switch described below to perform that
recomputation.

The 27 pair/state comparisons have a median RMSE of ``0.00729``.  The largest
RMSE is ``0.02176`` for H--H at
:math:`2.94\ {\rm g\,cm^{-3}}` and 50 kK.  The plotting script recomputes
these metrics from the archived arrays.

Method
------

The stored calculation uses the ion-sphere average-atom/pseudoatom method of
:cite:t:`StarrettSaumon2014`, the multicomponent QOZ/HNC equations of
:cite:t:`StarrettEtAl2014`, finite-temperature Lindhard response, and the
finite-temperature jellium LFC of :cite:t:`Chabrier1990`.  The manifest is
authoritative for all numerical and model settings.

Reproduce the comparison
------------------------

The standalone gallery source is
:ref:`sphx_glr_benchmarks_gen_benchmarks_plot_starrett_et_al_2014_mixtures_fig3.py`.
Its input block contains

.. code-block:: python

   USE_PRECOMPUTED_DATA = True

``True`` verifies the checksums and plots the bundled arrays.  ``False``
constructs and solves all nine Otter workflows, saves the new results under
``benchmarks/outputs/starrett_et_al_2014_mixtures_fig3/gallery_recomputed``,
and plots them.  The full orbital-mixture calculation is opt-in because it is
substantially more expensive than loading the archived arrays.

Data provenance
---------------

Digitized publication curves are stored under
``benchmarks/reference_data/starrett_et_al_2014_mixtures_fig3``.  Numerical
calculation results and diagnostics are stored separately under
``benchmarks/baselines/starrett_et_al_2014_mixtures_fig3``.  The digitizations
are derived from the cited article and are not covered by Otter's BSD software
license; the manifest records attribution, checksums, and license status
``NOASSERTION``.