[test] Add spin-orbit + spin-polarized Wien2k converter test (CaOs2)#4
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[test] Add spin-orbit + spin-polarized Wien2k converter test (CaOs2)#4krystophny wants to merge 1 commit into
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…CaOs2) dftkit's Wien2k converter is only covered by the non-SOC SrVO3 case. This adds a SOC + spin-polarized golden test: CaOs2, a cubic fluorite cell with two symmetry-equivalent correlated Os atoms whose magnetic point group has 16 operations, 8 of them time-reversal. It exercises the combined-spin 'ud' block and the time-reversal symmetry path of dmftproj + the converter on a small 8-k-point fixture, validated by h5diff against a reference produced by this converter.
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This was referenced Jun 15, 2026
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Part of #7 (dmftproj Fortran-to-Python port).
Adds the first spin-orbit + spin-polarized golden test for the Wien2k
converter. dftkit currently only tests the non-SOC SrVO3 case, so the SOC path
of dmftproj and the converter (the combined-spin
udblock, time-reversalsymmetry operations) is untested.
CaOs2 is a cubic fluorite-type cell with two symmetry-equivalent correlated Os
atoms; its magnetic point group has 16 operations, 8 of them time-reversal. The
test runs
convert_dft_inputon a small (8 k-point) dmftproj output fixture andh5diffs against a reference produced by this converter.It is also the characterization harness for incrementally porting
fortran/dmftprojto Python: with the converter output locked by this goldentest, each ported stage can be proven to leave the result unchanged.
Verification
The reference
wien2k_soc_convert.ref.h5was generated with this converter(
triqs_dftkit.wien2k.Converter.convert_dft_input); the test reruns the sameconverter and asserts
h5diff == 0. CI builds dftkit and runs it viactest.