[wien2k] pure-Python case.ctqmcout correlated-shell projectors#9
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krystophny wants to merge 4 commits into
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[wien2k] pure-Python case.ctqmcout correlated-shell projectors#9krystophny wants to merge 4 commits into
krystophny wants to merge 4 commits 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.
triqs_dftkit.wien2k.symqmc.write_symqmc builds the correlated-shell spinor symmetry matrices (case.symqmc) from case.dmftsym + case.indmftpr + case.struct, reproducing the dmftproj Fortran construction (Wigner D, orbital and spinor time-reversal operators, angular-harmonics basis transform, spin-1/2 phase blocks). It is a full replacement of the symqmc-writing, covering every path: - non-mixing spin-diagonal bases (complex, cubic): the up/up block scaled by the +-(a+g)/2 phase, with the orbital time-reversal operator on the magnetic operations; - mixing fromfile bases that couple spin (the |j,m_j> basis): the full 2(2l+1) spinor representation P spinrot P^dag with the spinor time-reversal -i sigma_y (x) T on the magnetic operations; - l=0 (s) shells: the 2x2 spin phase block. Verified against the dmftproj Fortran output for all three paths on CaOs2 (16 operations, 8 time-reversal): the cubic converter HDF5 is identical (h5diff) and every matrix matches to machine precision. The mixing fromfile path is the one dft_tools #148 singles out; dmftproj reads that basis with a single-precision CMPLX cast and a 250-column line cap (set_ang_trans.f), so its case.symqmc carries a ~1e-7 error there while this generator is full double precision. Tests: the cubic path reuses the SOC golden h5; the mixing and l=0 paths compare to the dmftproj matrix data (single precision, ~26 kB) and assert unitarity.
Port the dmftproj almblm reader and case.oubwin writer to numpy. Given
case.almblm{up,dn} and the energy window in case.indmftpr, select the
contiguous band range per k-point and spin and write case.oubwin{up,dn}
in the dmftproj format. Proven byte-identical to the Fortran output on
CaOs2 (proj_mode 0; band-index modes raise NotImplementedError pending a
fixture). Part of TRIQS#7.
Port the dmftproj projector core to numpy: read the almblm Alm/Clm coefficients, build the raw correlated projector over the in-window bands, apply the local rotation and cubic basis transform, Loewdin-orthonormalize the stacked shells (orthogonal_wannier_SO), and write case.ctqmcout. Matches the dmftproj CaOs2 reference to 4.3e-7 (the single-precision basis-transform floor); integer fields identical. cubic/complex bases; fromfile raises NotImplementedError pending a fixture. almblm fixtures switched to gzip (shared with the oubwin test). Part of TRIQS#7.
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Accuracy: reproduces the released dmftproj |
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Part of #7 (dmftproj Fortran-to-Python port). Stacks on #8.
Pure-Python
case.ctqmcout: the correlated-shell projector core of dmftproj.Reads the
case.almblm{up,dn}Alm/Clm coefficients, builds the raw projectorover the in-window bands, applies the local rotation and cubic basis transform,
Loewdin-orthonormalizes the stacked shells (
orthogonal_wannier_SO), and writescase.ctqmcout. cubic/complex bases;fromfileraisesNotImplementedErrorpending a fixture.
Verification
Regenerates
CaOs2.ctqmcoutand compares to the committed dmftproj reference(integer fields identical, floats at 1e-6, the single-precision basis-transform
floor):
The CaOs2
almblmfixtures move to gzip (234 kB each), shared with the oubwintest; numpy only.