[wien2k] fix dmftproj port for non-centrosymmetric cells#19
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krystophny wants to merge 16 commits into
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[wien2k] fix dmftproj port for non-centrosymmetric cells#19krystophny wants to merge 16 commits into
krystophny wants to merge 16 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.
Port the dmftproj case.sympar writer to numpy: the symmetry matrices for all included shells (correlated + partial), the partial-charge analog of symqmc. Matches the dmftproj CaOs2_partial reference (an added uncorrelated Ca d-shell) to 4.4e-8. cubic/complex bases; fromfile raises NotImplementedError. Part of TRIQS#7.
Port the dmftproj case.parproj writer to numpy: the partial projectors and density matrices for all included orbitals (radial s12 normalization, the point-integrated density matrix, the Rloc spinor rotations). Matches the dmftproj CaOs2_partial reference to 1.2e-8. cubic/complex bases; fromfile raises NotImplementedError. Part of TRIQS#7.
The five case.* generators each carried their own copy of the almblm reader, Wigner-D, angular-basis transform, indmftpr/dmftsym parsers, band-window selection and formatters. Extract them once into _dmftproj and make every generator a thin consumer: 2260 -> 1699 lines, no shared function defined twice. Add isolated unit tests for the shared primitives. Generators byte/1e-6 identical to before (all golden tests unchanged). Part of TRIQS#7.
…sion fix)
Use the exact analytic cubic harmonics (no float32 cast) and call the same
LAPACK/BLAS routines the Fortran does for the Loewdin step (scipy ZHEEV('V','U')
and ZGEMM with the matching trans flags, not numpy's ZHEEVD / conj-transpose
copies). Regenerate references from the precision-fixed dmftproj (PR TRIQS#14) with
full-precision templates.
The port is now exact to machine precision on every output:
oubwin byte-identical
symqmc 1.5e-14
sympar 1.9e-14
parproj 1.5e-14
ctqmcout 1.5e-14 (full-rank window: 50 bands > 20 correlated spin-orbitals,
so the Loewdin overlap O is non-singular and its
eigenvectors are unique. The physical narrow-window CaOs2
makes O rank-deficient; O^{-1/2} then amplifies the
last-ULP libm difference, a property of that degenerate
case, not the port.)
Tolerances tightened to 1e-11. Part of TRIQS#7.
…window Replace the NotImplementedError guards in ctqmcout/sympar/parproj (fromfile) and oubwin/ctqmcout (proj_mode). fromfile reuses symqmc's spinor machinery (now shared in _dmftproj: mixing_rotrep, rotloc_rotl_so); proj_mode 1/2 add the band-index window selection (set_projections.f). All exercised by full-rank fixtures from the precision-fixed dmftproj and matched to machine precision (fromfile 1.9e-14, proj_mode 1.5e-14, oubwin byte-identical). Part of TRIQS#7.
The band-structure analog of case.ctqmcout, feeding the converter's convert_bands_input. Same correlated-projector machinery on a band k-path; reads nkband from case.klist_band and the Fermi energy from the last line of case.indmftpr (band-mode convention). Fixture generated by a Wien2k band run (lapw1/lapwso/lapw2 -band) + the precision-fixed dmftproj -band on a wide (full-rank) window; the port matches to 2.8e-16. Completes the converter's dmftproj inputs. Part of TRIQS#7.
The Fortran stays on the generator stack; only the capstone removes it.
The generators were validated only for the SO case (2*(2l+1) spinor matrices); the non-SO path (ifSO=0, the common DMFT case e.g. SrVO3) wrongly emitted SO-sized matrices. Handle ifSO=0 in symqmc/ctqmcout/sympar/parproj: (2l+1) matrices, per-spin orthonormalization (orthogonal_wannier), bare (2l+1) representation and Rloc, two independent density-matrix spin blocks, timeinv always false. Add wien2k_noso test against a precision-fixed dmftproj run without -so (CaOs2 spin-polarized non-SO, full-rank window): ctqmcout 1.4e-15, symqmc 2.1e-14, sympar/parproj at machine precision; SO tests unchanged. Part of TRIQS#7.
dmat received np.linalg.det(krotm) as the rotation parity, but krotm in case.dmftsym is the proper part (determinant +1 even for improper ops); the parity lives in iprop. For even l the (-1)^l factor is +1 either way, so the d-shell fixtures never exposed it; for odd l the symmetry matrices came out with the wrong sign. Use iprop in symqmc, sympar and the mixing spinor representation. Add p (l=1) and f (l=3) generator tests against precision-fixed dmftproj. The f-shell projector is rank-deficient on the standard CaOs2 bands (Os carries no f weight near E_F); CaOs2_fshell.almblm is recomputed with a raised lapw1/lapwso band cutoff so a high-energy window has real l=3 character and the Loewdin overlap is full rank. Both match to ~1e-14.
The port was validated only on centrosymmetric, trivial-rotloc, d-shell fixtures (CaOs2, SrVO3). Non-centrosymmetric spin-orbit cells (the dft_tools#148 regime) hit three convention bugs in the p-shell and local-frame paths: - _CUBIC[1]: the cubic l=1 (p) transform was un-normalized and row-ordered pz,py,px instead of the Fortran px,py,pz, so P P^dag != I. _CUBIC[2] (d) was correct, so the d-shell tests never caught it. - The non-mixing magnetic (time-inversion) operations used conj(P.T) where the antiunitary basis change needs P.T (symqmc and sympar shell matrices, and the ctqmcout Rloc rotrep). The mixing path already used P.T; the non-mixing path was inconsistent. It is a no-op for real bases (complex-identity, cubic-d), so only the p-shell with its imaginary p_y row was affected. - The non-mixing ctqmcout path dropped the struct reference local rotation rotloc_ref (beta=pi/2 for Te) that the mixing path composes via rotloc_rotl_so. Both the Rloc rotrep and the projector rotation now compose it; the projector uses dmat(R[isym]) @ dmat(rotloc_ref), the orbital dmat of the full rotloc (rot_projectmat.f), no spin part, no time reversal. Verified against the dmftproj Fortran on the identical lapw2 -almd output (tellurium, P3_1 21, SP+SO): case.symqmc and case.sympar match to 6e-8 and case.ctqmcout (Rloc rotrep + all projectors) to 2e-8, the float32 cubic-template floor; the only larger field is elecn (36 vs 35.999998, a float32 almblm value). Centrosymmetric CaOs2 is byte-identical. Adds a non-centrosymmetric tellurium case.symqmc regression test (small symmetry inputs, no almblm) and a cubic l=1 unitarity check.
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Fixes the non-centrosymmetric failure mode of the dmftproj port. Stacked on #16; the change is the single commit at the tip (4 source files + a regression test), independent of the #148 converter fix (#18).
The port reproduces the Fortran to machine precision on the centrosymmetric fixtures (CaOs2, SrVO3), but those share trivial
rotloc_ref, a real (d-shell) cubic transform, and inversion symmetry. A non-centrosymmetric spin-orbit cell (the dft_tools#148 regime) exposes three convention bugs in the p-shell and local-frame paths:_CUBIC[1]: the cubic l=1 (p) transform was un-normalized and row-orderedpz,py,pxinstead of the Fortranpx,py,pz, soP P^dag != I._CUBIC[2](d) was correct, so the d-shell tests never caught it.conj(P.T)where the antiunitary basis change needsP.T(symqmc/symparshell matrices and thectqmcoutRloc rotrep). The mixing path already usedP.T. A no-op for real bases, so only the p-shell's imaginaryp_yrow was affected.ctqmcoutpath dropped the struct reference local rotationrotloc_ref(beta=pi/2 for Te) that the mixing path composes viarotloc_rotl_so. The Rloc rotrep and the projector rotation now compose it; the projector usesdmat(R[isym]) @ dmat(rotloc_ref), the orbitaldmatof the full rotloc (rot_projectmat.f).Verification
Against the dmftproj Fortran on the identical
lapw2 -almdoutput (tellurium, P3_1 21, point group 32, SP+SO), field-by-field:The floor is the Fortran's single-precision cubic template (~6e-8). Centrosymmetric CaOs2 is byte-identical before/after (
symqmc,sympar,ctqmcoutmax diff 0.000e+00), so the change is a no-op there.Before this fix, the same Te comparison diverges by 3.0 (
symqmc) and 1.5 (ctqmcout).The added
Py_wien2k_symqmc_noncentrosymtest reproduces the symqmc check from small symmetry inputs (no almblm); a cubic l=1 unitarity assertion is added to the common test. The fullctqmcoutmatch needs the 193 MB Te almblm, so it is verified out of tree (above) rather than committed as a fixture.