[test] Add spin-orbit + spin-polarized Wien2k converter test (CaOs2)

test/python/wien2k/CMakeLists.txt

@@ -12,6 +12,19 @@ add_test(NAME Py_wien2k_convert
 set_property(TEST Py_wien2k_convert APPEND PROPERTY ENVIRONMENT
              PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
 
+# Spin-orbit + spin-polarized converter test (two equivalent Os atoms).
+file(COPY CaOs2.ctqmcout CaOs2.symqmc CaOs2.struct CaOs2.outputs
+          CaOs2.oubwinup CaOs2.parproj
+     DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+# dmftproj writes CaOs2.sympar byte-identical to CaOs2.symqmc for this fixture.
+configure_file(CaOs2.symqmc ${CMAKE_CURRENT_BINARY_DIR}/CaOs2.sympar COPYONLY)
+
+add_test(NAME Py_wien2k_soc_convert
+         COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_soc_convert.py
+         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+set_property(TEST Py_wien2k_soc_convert APPEND PROPERTY ENVIRONMENT
+             PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
+
 add_test(NAME Py_wien2k_kpath_labels
          COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_kpath_labels.py
          WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

test/python/wien2k/CaOs2.README.md

@@ -0,0 +1,81 @@
+# CaOs2 SOC converter fixture
+
+This fixture covers spin-polarized spin-orbit coupling (`dmftproj -so -sp`),
+two equivalent correlated Os d shells, and sixteen magnetic symmetry
+operations, eight flagged antiunitary. The per-shell time-reversal matrices
+are identity matrices and the local rotation time-reversal flags are zero;
+this fixture does not cover nontrivial local time-reversal rotations.
+The retained input contains one
+k-point with unit normalized weight. It does not test variation over k-points.
+
+The original narrow window (recorded in the stack inputs at `5a805f7`),
+-0.15 to 0.30 Ry relative to the Fermi energy,
+selected bands 60–76 and could not accommodate the twenty correlated spin
+orbitals. The shipped `CaOs2.indmftpr` uses -2.0 to 3.0 Ry and selects bands
+43–92 (50 bands). The native producer gives a full twenty-dimensional
+correlated subspace: the maximum stacked projector overlap error is about
+3.1e-8. The test checks this numerical invariant independently of the golden
+archive, including overlaps between different shells. It also checks the
+eight operations that exchange Os atoms and the unitarity of the shell
+symmetry matrices.
+
+`convert_parproj_input` is covered as well: `CaOs2.parproj` holds two radial
+partial projectors per Os d shell, and the test checks their rotation
+matrices, the Hermiticity of the density matrix below the window and the
+equivalence of the two Os shells. The partial shells coincide with the
+correlated shells, so dmftproj writes a `CaOs2.sympar` byte-identical to
+`CaOs2.symqmc`; CMake copies `CaOs2.symqmc` to `CaOs2.sympar` instead of
+shipping a duplicate, and the test checks that the two symmetry groups agree.
+`convert_transport_input` is not covered: it needs `case.pmat` from Wien2k
+`optic`, which cannot be produced from the retained inputs.
+
+## Producer provenance
+
+The compressed `CaOs2.almblmup.gz` and `CaOs2.almblmdn.gz` are the retained
+Wien2k projector inputs already used by the dmftproj port stack. Their
+decompressed content matches commit
+`5a805f74e37854ea0f4576e39516ce47fafa25e7`, which introduced those inputs.
+The original Wien2k version, initialization commands, and parent k-mesh were
+not retained; reproducing the underlying DFT calculation
+is therefore outside this fixture's documented provenance. No new k-points
+or projector coefficients have been constructed for this correction.
+
+The files include the complete inputs needed to regenerate the converter
+fixture with the native Fortran producer: the two `almblm` files, `struct`,
+`dmftsym`, `indmftpr`, and retained `case.cf_d_eg_t2g` basis template. The
+original cubic basis is preserved. The fixture was regenerated with the native
+CMake producer (GNU Fortran 15.3.0) from upstream `43435dc`; the converter
+reference uses TRIQS 4.0.2. Use the producer built from this repository:
+
+```sh
+mkdir -p wienroot/SRC_templates CaOs2
+cp /path/to/fixtures/case.cf_d_eg_t2g wienroot/SRC_templates/
+export WIENROOT="$PWD/wienroot"
+cd CaOs2
+# Copy CaOs2.struct, CaOs2.dmftsym, CaOs2.indmftpr and CaOs2.outputs here.
+gzip -dc /path/to/fixtures/CaOs2.almblmup.gz > CaOs2.almblmup
+gzip -dc /path/to/fixtures/CaOs2.almblmdn.gz > CaOs2.almblmdn
+/path/to/build/fortran/dmftproj/dmftproj -so -sp
+```
+
+The directory must be named `CaOs2`, since dmftproj derives the case name from
+the working directory. Retain the resulting `.ctqmcout`, `.symqmc`,
+`.parproj` and `.oubwinup`; `.oubwindn` is identical and the SOC converter
+reads `.oubwinup`, and `.sympar` is identical to `.symqmc`.
+Only trailing whitespace is removed from native text output.
+The original `.struct` and `.outputs` supply the converter's miscellaneous
+symmetry data. Regenerate the HDF reference with the same installed converter:
+
+```python
+from triqs_dftkit.wien2k import Converter
+converter = Converter(filename='CaOs2')
+converter.hdf_file = 'wien2k_soc_convert.ref.h5'
+converter.convert_dft_input()
+converter.convert_parproj_input()
+```
+
+The archive comparison checks every entry at an absolute tolerance of `1e-12`
+for conversion of the same fixture bytes. It does not use
+`triqs.utility.h5diff`, which compares arrays at `1e-6` regardless of its
+`precision` argument. The physical overlap check uses `1e-6` because the
+retained Wien2k inputs and native text output have finite precision.