Samples — what's where in ecalj/Samples/

This page is a thin index over the ecalj/Samples/ tree. Each row points at the per-directory README that owns the authoritative description; the role / what-to-start-with column is meant to help you pick the right entry point without opening every sub-tree.

Top-level layout (since 2026-05)

ecalj/Samples/
├── README.md          (https://github.com/ecalj/ecalj/blob/master/Samples/README.md)
├── GetStarted/        minimal seeds for the README_tutorial walk-through
├── EPS/               TOML-migrated, testecalj-runnable
├── MLOsamples/        TOML-migrated, testecalj-runnable
├── PROCAR/            TOML-migrated, testecalj-runnable
├── TestInstall/       TOML-migrated, testecalj-runnable (install validation)
└── Legacy/            still ctrl.<sname> + GWinput — needs Legacy2toml.py

The four migrated directories are what lmf / gwsc / eps_lmfh / ... read out-of-the-box. Legacy/ holds 26 directories that pre-date the TOML migration — convert in place with Legacy2toml.py <sname> before running. See TOML migration for the conversion flow.

TOML-migrated samples (testecalj-runnable)

dir	physics / role	per-dir README	doc page
GetStarted/GaAs	minimal worked example for the tutorial — GaAs zinc-blende, 2 atoms, ships ctrls.gaas + ctrlG.gaas.toml + PB.toml	GetStarted/README.md / GaAs README	./README_tutorial
EPS/EPS_Cu	dielectric ε(q,ω), epsPP0, FCC metal	(this page below)	Dielectric function § epsPP0
EPS/EPS_GaAs	ε(q,ω), GaAs zinc-blende semiconductor	—	./optical
EPS/EPS_Ag	ε(q,ω), Ag (FCC, no LFC)	—	./optical
MLOsamples/ (17 dirs)	MTO Localized Orbitals (Wannier replacement); SOC variants; on-site W via job_mloW	MLOsamples/README.md	README_SOC.md
PROCAR/MgO_PROCAR	fat-band weight; O-2p projection on MgO bands	(in test.py)	(this page below)
PROCAR/Ni2MnGa_L21_PROCAR	per-atom fat band; FM Heusler; ships converged rst.ni2mnga	(in test.py)	(this page below)
TestInstall/ (23 dirs)	install validation: ground-state, GW (gwsc), eps (eps_lmfh, epsPP_lmfh), ChiPM, cRPA	(per dir; driven by testecalj --all)	./gwsc, ./optical

Samples/MLOsamples/ quick map (17 testecalj cases)

The dedicated MLOsamples/README.md table has roles + reference data per case. Highlights:

• Si666gwsc, GaAsSoc, FeSoc, FeMgOSoc — SOC-as-perturbation tests
• C, C.sp, Cu, SrTiO3 — non-magnetic semiconductors / metals
• Fe, FeCo, FeMgO — magnetic metals (no SOC)
• Al2O3_Cr, GdCo5, GdION, NiO666lda, RuO2 — LDA+U / 4f / AFM
• Fe's test.py drives job_mloW and verifies on-site V, W−V vs inline reference values — see MLOsamples/README.md § Regression test (testecalj Fe).

Samples/TestInstall/ what each tests

Driven by testecalj --all -np 8 from inside the directory. Coverage table (one-line role per dir):

dir	tool exercised
c, te, zrt, co, cr3si6, felz, gasls, eras, crn, cu, na	LDA / lmf install validation
copt	LDA + force calculation
gas_eps_lmfh, gas_epsPP_lmfh	dielectric ε(q,ω) (with / without LFC) on GaAs
fe_epsPP_lmfh_chipm	spin susceptibility χ⁻⁻ on bcc Fe
si_gw_lmfh, gas_pw_gw_lmfh, si_gwsc, gas_gwsc, nio_gwsc, fe_gwsc	one-shot GW vs full QSGW (gwsc)
ni_crpa, srvo3_crpa	constrained RPA

EPS samples — what differs across the three

Detailed worked descriptions live in ./optical. Quick distinguishing features:

dir	sname	binary	BZ mesh	QforEPS	what's specific
EPS_Cu	cu	epsPP0	12³ (lmf) / 10³ (gw)	3 small q (5e-4 / 1e-3 / 2e-3 a.u.)	FCC metal, has band plot scripts
EPS_GaAs	gaas	epsPP0	4³ / 8³	same Cu-style 3-q	zinc-blende semiconductor
EPS_Ag	ag	epsPP0	8³ / 8³	Cu-style	FCC metal, no LFC; reference data 2026-05-08 generated

All three carry committed reference EPS files (EPS000{1,2,3}.nlfc.dat.{inter,intra}bandonly) and the test.py compares them with skipcond on the intra-band 1/(ω+iη) divergence. testecalj EPS_Cu / EPS_GaAs / EPS_Ag -np 4 each yields 6/6 PASSED.

Legacy/ — awaiting TOML migration

Samples/Legacy/ holds 26 directories that still use legacy ctrl.<sname> + (sometimes) GWinput. They are kept because the prose / setup is still useful as a teaching reference, but lmf / gwsc won't read them until converted with Legacy2toml.py <sname>.

Two of the 26 are testecalj-runnable once migrated; the rest are example/educational directories (no test.py). See Samples/README.md for the full table — this page does not duplicate it.

Where each Samples-related description in ecaljdoc lives

To minimise duplication across pages, each topic is owned by one page; this Samples page only points:

topic	owner page
TOML migration / Legacy2toml.py workflow	./toml_migration
ctrlG.<sname>.toml schema and the legacy ↔ TOML key map	./lmf
GWinput (historical legacy text format reference)	./gwinput
QSGW with gwsc end-to-end	./gwsc
Dielectric ε(q,ω) (epsPP0, eps_lmfh, epsPP_lmfh)	./optical
MLO bands + on-site W (job_mloW)	MLOsamples/README.md
ecalj_auto batch runner	./auto
End-to-end tutorial (POSCAR → QSGW)	./README_tutorial

If you want to add a new Samples directory, the conventions live in ./developer (testecalj, comp.py, naming).