From 12dbb9b785cef1a2a1804db011a363361d11dd64 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 15 Jun 2026 21:29:05 +0200 Subject: [PATCH 1/6] [test] add spin-orbit + spin-polarized Wien2k converter golden test (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. --- test/python/wien2k/CMakeLists.txt | 12 + test/python/wien2k/CaOs2.ctqmcout | 134 ++++ test/python/wien2k/CaOs2.oubwindn | 5 + test/python/wien2k/CaOs2.oubwinup | 5 + test/python/wien2k/CaOs2.outputs | 562 ++++++++++++++++ test/python/wien2k/CaOs2.struct | 82 +++ test/python/wien2k/CaOs2.symqmc | 658 +++++++++++++++++++ test/python/wien2k/wien2k_soc_convert.py | 39 ++ test/python/wien2k/wien2k_soc_convert.ref.h5 | Bin 0 -> 394665 bytes 9 files changed, 1497 insertions(+) create mode 100644 test/python/wien2k/CaOs2.ctqmcout create mode 100644 test/python/wien2k/CaOs2.oubwindn create mode 100644 test/python/wien2k/CaOs2.oubwinup create mode 100644 test/python/wien2k/CaOs2.outputs create mode 100644 test/python/wien2k/CaOs2.struct create mode 100644 test/python/wien2k/CaOs2.symqmc create mode 100644 test/python/wien2k/wien2k_soc_convert.py create mode 100644 test/python/wien2k/wien2k_soc_convert.ref.h5 diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index d9968e3..ef7b78a 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -11,3 +11,15 @@ add_test(NAME Py_wien2k_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_convert APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Spin-orbit + spin-polarized converter test (CaOs2: cubic, two equivalent +# correlated atoms, 8 time-reversal symmetry operations). +file(COPY CaOs2.ctqmcout CaOs2.symqmc CaOs2.struct CaOs2.outputs + CaOs2.oubwinup CaOs2.oubwindn wien2k_soc_convert.ref.h5 + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) + +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}) diff --git a/test/python/wien2k/CaOs2.ctqmcout b/test/python/wien2k/CaOs2.ctqmcout new file mode 100644 index 0000000..f8eceb3 --- /dev/null +++ b/test/python/wien2k/CaOs2.ctqmcout @@ -0,0 +1,134 @@ +13.605698 + 1 + 1 + 1 + 59.000000000000000 + 65.999999999899998 + 2 + 2 2 2 10 + 3 2 2 10 + 2 + 2 2 2 10 1 1 + 3 2 2 10 1 1 + -0.70710676908493042 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.70710674488169678 1.4710455076283324E-014 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 1.4710455076283324E-014 0.70710674488169678 0.0000000000000000 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+# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +# Spin-orbit + spin-polarized Wien2k converter test. +# +# 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. +# This exercises the SOC path of dmftproj and the converter (combined-spin 'ud' +# block, time-reversal symmetry operations) that the non-SOC SrVO3 test does not. + +from h5 import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi +from triqs_dftkit.wien2k import Converter + +Converter = Converter(filename='CaOs2') +Converter.hdf_file = 'wien2k_soc_convert.out.h5' +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff('wien2k_soc_convert.out.h5', 'wien2k_soc_convert.ref.h5') diff --git a/test/python/wien2k/wien2k_soc_convert.ref.h5 b/test/python/wien2k/wien2k_soc_convert.ref.h5 new file mode 100644 index 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00:00:00 2001 From: Christopher Albert Date: Thu, 8 Oct 2026 09:59:20 +0200 Subject: [PATCH 2/6] Regenerate CaOs2 SOC fixture with a full-rank correlated window --- test/python/wien2k/CaOs2.README.md | 55 + test/python/wien2k/CaOs2.almblmdn.gz | Bin 0 -> 230562 bytes test/python/wien2k/CaOs2.almblmup.gz | Bin 0 -> 230407 bytes test/python/wien2k/CaOs2.ctqmcout | 261 ++-- test/python/wien2k/CaOs2.dmftsym | 124 ++ test/python/wien2k/CaOs2.indmftpr | 11 + test/python/wien2k/CaOs2.oubwindn | 5 - test/python/wien2k/CaOs2.oubwinup | 4 +- test/python/wien2k/CaOs2.symqmc | 1280 +++++++++--------- test/python/wien2k/wien2k_soc_convert.py | 59 +- test/python/wien2k/wien2k_soc_convert.ref.h5 | Bin 394665 -> 441116 bytes 11 files changed, 1007 insertions(+), 792 deletions(-) create mode 100644 test/python/wien2k/CaOs2.README.md create mode 100644 test/python/wien2k/CaOs2.almblmdn.gz create mode 100644 test/python/wien2k/CaOs2.almblmup.gz create mode 100644 test/python/wien2k/CaOs2.dmftsym create mode 100644 test/python/wien2k/CaOs2.indmftpr delete mode 100644 test/python/wien2k/CaOs2.oubwindn diff --git a/test/python/wien2k/CaOs2.README.md b/test/python/wien2k/CaOs2.README.md new file mode 100644 index 0000000..3ed15d7 --- /dev/null +++ b/test/python/wien2k/CaOs2.README.md @@ -0,0 +1,55 @@ +# 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 containing time reversal. The retained input contains one +k-point with unit normalized weight. It does not test variation over k-points. + +The original narrow window, -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 +3.4e-8. The test checks this numerical invariant independently of the golden +archive, including overlaps between different shells. + +## Producer provenance + +The compressed `CaOs2.almblmup.gz` and `CaOs2.almblmdn.gz` are the retained +Wien2k projector inputs already used by the dmftproj port stack. They match +those inputs at commit `5a805f74e37854ea0f4576e39516ce47fafa25e7` (the +stack commit that introduced the producer 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`, and `indmftpr`. Use the producer built from this repository: + +```sh +mkdir CaOs2 +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`, and +`.oubwinup`; `.oubwindn` is identical and the SOC converter reads `.oubwinup`. +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() +``` + +The archive comparison uses an explicit `1e-12` tolerance for conversion of +the same fixture bytes. 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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5125401087958931E-044 3.6571325818469518E-029 8.5523477266151326E-015 1.0000000000000000 -6.9829626776862667E-015 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.4860687468007279E-058 -8.5125401087958931E-044 -2.9860362490774232E-029 -6.9829626776862667E-015 -1.0000000000000000 diff --git a/test/python/wien2k/wien2k_soc_convert.py b/test/python/wien2k/wien2k_soc_convert.py index dc2a426..b5608f6 100644 --- a/test/python/wien2k/wien2k_soc_convert.py +++ b/test/python/wien2k/wien2k_soc_convert.py @@ -1,39 +1,36 @@ -################################################################################ -# -# TRIQS: a Toolbox for Research in Interacting Quantum Systems -# -# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola -# -# TRIQS is free software: you can redistribute it and/or modify it under the -# terms of the GNU General Public License as published by the Free Software -# Foundation, either version 3 of the License, or (at your option) any later -# version. -# -# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY -# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more -# details. -# -# You should have received a copy of the GNU General Public License along with -# TRIQS. If not, see . -# -################################################################################ - # Spin-orbit + spin-polarized Wien2k converter test. -# -# 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. -# This exercises the SOC path of dmftproj and the converter (combined-spin 'ud' -# block, time-reversal symmetry operations) that the non-SOC SrVO3 test does not. +# See CaOs2.README.md for the native producer inputs and band window. -from h5 import * +from h5 import HDFArchive +import numpy as np from triqs.utility.h5diff import h5diff import triqs.utility.mpi as mpi from triqs_dftkit.wien2k import Converter -Converter = Converter(filename='CaOs2') -Converter.hdf_file = 'wien2k_soc_convert.out.h5' -Converter.convert_dft_input() +converter = Converter(filename='CaOs2') +converter.hdf_file = 'wien2k_soc_convert.out.h5' +converter.convert_dft_input() if mpi.is_master_node(): - h5diff('wien2k_soc_convert.out.h5', 'wien2k_soc_convert.ref.h5') + with HDFArchive(converter.hdf_file, 'r') as archive: + data = archive['dft_input'] + assert data['SP'] == data['SO'] == 1 + assert data['proj_mat'].shape[1] == 1 + assert data['n_k'] == 1 + assert data['n_corr_shells'] == 2 + assert [shell['dim'] for shell in data['corr_shells']] == [10, 10] + np.testing.assert_allclose(data['bz_weights'].sum(), 1.0, atol=1e-14) + for ik in range(data['n_k']): + n_band = data['n_orbitals'][ik, 0] + blocks = [data['proj_mat'][ik, 0, ish, :shell['dim'], :n_band] + for ish, shell in enumerate(data['corr_shells'])] + # Test the full correlated subspace, including cross-shell overlaps. + projector = np.vstack(blocks) + assert n_band >= projector.shape[0] + np.testing.assert_allclose(projector @ projector.conj().T, + np.eye(projector.shape[0]), + atol=1e-6, rtol=0) + symmetry = archive[converter.symmcorr_subgrp] + assert symmetry['n_symm'] == 16 + assert list(symmetry['time_inv']) == [0] * 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C*5jy=K@Bsm9{ z{W`gvC#J*JqjGVKlx>vDS*Ie}brZU304i{dmbFzbSR&Hf1>eHw+NJ~+6ka3X=q;5z zV`I)5J^_kY3&I6G%69n%hK>j-6_EG9c;pvvmAnnV6JuXU>foPsVT;!z%j!2EgpFG^ zVg2tc3x)(?7lhdlVy1+nFFa3^nB6x>m}|e2VV=2B#LNoon^+k^o=g^iVA#G1K~C8G zHpqUP8ih=_2toFTqqx~l$xeSSiio$y~{XgoBk zb~TDwzXNr&Kw!gV_G1_t>!n6WGjIP%f*hfjK`sF#3}<$WR2hZ_e|Mc^0Tj;mdlBZU zy>GK~?w&?5C+tR*QUx}|JPO*GTQ9Xjf{xiMfp*W7fz|^OfzECKnmtYy06Ui*K$vq6 zz74bPK%?1{NKv3;d<1KpfMe91-JCq9>Mf!Eq$Y5pe}2Jisql z%4)Nb`9wj&o8nSdbqtAE3$}y~4uCQFTJi`PlO=hQe^Y;v`PcrG!N1DU4g70P76^Zy zMn#`{n_mmgH1KO@m^156p-Osz4WR}?sLdtiB-F&S5>%h_GN`$LM5`{FEd??fKW!y- zR>Gf@ax%X7HmET|E+jnKCDRzN*t!>>N`V3!LLCdCzAxz}p}Jm_pjH*iphgslP}%NM zWrVa3SpY^&YB3r$F<0IO*{8Ts$m&a|l8eBGkb@xP0a7C*WcrE(IrpjzvimgyWMQ)_ z8|eJp6QsG}>~ssyP9<-{Y=852n890+(n()F4r4LWiLeHPff@mSg%OdAni1uQn1T`k zSk4K5+9=8q4uuk-;1`_ql@!Sp5@rM%EgmD0ub{5IOzXi$%Ul25I7PnXo8Bp~rV@_*O^1gG)D#r6L0{11j1VH|`x7+~hP(^9h}=(76~ z={|Xd%=Dv1F%y15m_wkQS4oYKkh301kYg%j zkgEWRl7KZ*Wi&OcCkp^%mnR4^{q${+3#uB0OoR-AJRU;cA~ixnPJALk_IW0QoC`=a z@hXcXA0f{$9+<9W;NPyK3|rbbR!Mc?e|e#7 zZz?XMo(lmutym>XJZ!=$h{GpXB0f~m;jf&MQCJT}AVt15)3xlXFfkg_U_Zuta+bX1kU(}ud0euN7 A6aWAK From e243a5fae843475a4246fc9da80f854ddc390558 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 8 Oct 2026 10:36:56 +0200 Subject: [PATCH 3/6] Preserve cubic basis and strengthen SOC symmetry invariants --- test/python/wien2k/CaOs2.README.md | 32 +- test/python/wien2k/CaOs2.ctqmcout | 172 +-- test/python/wien2k/CaOs2.indmftpr | 2 +- test/python/wien2k/CaOs2.symqmc | 1208 +++++++++--------- test/python/wien2k/case.cf_d_eg_t2g | 10 + test/python/wien2k/wien2k_soc_convert.py | 7 + test/python/wien2k/wien2k_soc_convert.ref.h5 | Bin 441116 -> 459638 bytes 7 files changed, 730 insertions(+), 701 deletions(-) create mode 100644 test/python/wien2k/case.cf_d_eg_t2g diff --git a/test/python/wien2k/CaOs2.README.md b/test/python/wien2k/CaOs2.README.md index 3ed15d7..fe6256f 100644 --- a/test/python/wien2k/CaOs2.README.md +++ b/test/python/wien2k/CaOs2.README.md @@ -2,33 +2,45 @@ This fixture covers spin-polarized spin-orbit coupling (`dmftproj -so -sp`), two equivalent correlated Os d shells, and sixteen magnetic symmetry -operations, eight containing time reversal. The retained input contains one +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, -0.15 to 0.30 Ry relative to the Fermi energy, +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 -3.4e-8. The test checks this numerical invariant independently of the golden -archive, including overlaps between different shells. +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. ## Producer provenance The compressed `CaOs2.almblmup.gz` and `CaOs2.almblmdn.gz` are the retained -Wien2k projector inputs already used by the dmftproj port stack. They match -those inputs at commit `5a805f74e37854ea0f4576e39516ce47fafa25e7` (the -stack commit that introduced the producer inputs). The original Wien2k version, initialization commands, -and parent k-mesh were not retained; reproducing the underlying DFT calculation +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`, and `indmftpr`. Use the producer built from this repository: +`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 CaOs2 +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 diff --git a/test/python/wien2k/CaOs2.ctqmcout b/test/python/wien2k/CaOs2.ctqmcout index 627efc5..e4e4609 100644 --- a/test/python/wien2k/CaOs2.ctqmcout +++ b/test/python/wien2k/CaOs2.ctqmcout @@ -10,37 +10,37 @@ 2 2 2 2 10 1 1 3 2 2 10 1 1 - 0.70710676908491565 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 -0.70710676908493786 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 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T2g diff --git a/test/python/wien2k/wien2k_soc_convert.py b/test/python/wien2k/wien2k_soc_convert.py index b5608f6..8b9d9d6 100644 --- a/test/python/wien2k/wien2k_soc_convert.py +++ b/test/python/wien2k/wien2k_soc_convert.py @@ -17,6 +17,7 @@ assert data['SP'] == data['SO'] == 1 assert data['proj_mat'].shape[1] == 1 assert data['n_k'] == 1 + assert list(data['rot_mat_time_inv']) == [0, 0] assert data['n_corr_shells'] == 2 assert [shell['dim'] for shell in data['corr_shells']] == [10, 10] np.testing.assert_allclose(data['bz_weights'].sum(), 1.0, atol=1e-14) @@ -33,4 +34,10 @@ symmetry = archive[converter.symmcorr_subgrp] assert symmetry['n_symm'] == 16 assert list(symmetry['time_inv']) == [0] * 8 + [1] * 8 + assert sum(perm[1:] == [3, 2] for perm in symmetry['perm']) == 8 + for operation in symmetry['mat']: + for matrix in operation: + np.testing.assert_allclose(matrix @ matrix.conj().T, + np.eye(matrix.shape[0]), + atol=1e-6, rtol=0) h5diff(converter.hdf_file, 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+0200 Subject: [PATCH 4/6] [test] Compare the CaOs2 SOC archive at 1e-12 without h5diff triqs.utility.h5diff forwards its precision argument to Green's functions only; numpy arrays are compared with the 1e-6 default of assert_arrays_are_close. h5diff(..., precision=1e-12) therefore checked proj_mat and the symmetry matrices at 1e-6, and a 1e-10 change in CaOs2.ctqmcout went undetected. Compare the archive recursively with an explicit absolute tolerance instead. A 1e-10 perturbation of one ctqmcout projector entry now fails at /dft_input/proj_mat. --- test/python/wien2k/CaOs2.README.md | 6 ++++-- test/python/wien2k/wien2k_soc_convert.py | 26 ++++++++++++++++++++++-- 2 files changed, 28 insertions(+), 4 deletions(-) diff --git a/test/python/wien2k/CaOs2.README.md b/test/python/wien2k/CaOs2.README.md index fe6256f..7acc2f0 100644 --- a/test/python/wien2k/CaOs2.README.md +++ b/test/python/wien2k/CaOs2.README.md @@ -62,6 +62,8 @@ converter.hdf_file = 'wien2k_soc_convert.ref.h5' converter.convert_dft_input() ``` -The archive comparison uses an explicit `1e-12` tolerance for conversion of -the same fixture bytes. The physical overlap check uses `1e-6` because the +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. diff --git a/test/python/wien2k/wien2k_soc_convert.py b/test/python/wien2k/wien2k_soc_convert.py index 8b9d9d6..85d7b01 100644 --- a/test/python/wien2k/wien2k_soc_convert.py +++ b/test/python/wien2k/wien2k_soc_convert.py @@ -3,10 +3,30 @@ from h5 import HDFArchive import numpy as np -from triqs.utility.h5diff import h5diff import triqs.utility.mpi as mpi from triqs_dftkit.wien2k import Converter + +def assert_archives_close(a, b, path=''): + """Recursive comparison at absolute tolerance 1e-12. + + triqs.utility.h5diff compares arrays at 1e-6 whatever precision is + passed, so it cannot check this tolerance. + """ + if hasattr(a, 'keys'): + assert set(a.keys()) == set(b.keys()), path + for key in a.keys(): + assert_archives_close(a[key], b[key], f'{path}/{key}') + elif isinstance(a, (list, tuple)): + assert len(a) == len(b), path + for i, (x, y) in enumerate(zip(a, b)): + assert_archives_close(x, y, f'{path}[{i}]') + elif isinstance(a, (np.ndarray, np.number, int, float, complex)): + np.testing.assert_allclose(a, b, atol=1e-12, rtol=0, err_msg=path) + else: + assert a == b, path + + converter = Converter(filename='CaOs2') converter.hdf_file = 'wien2k_soc_convert.out.h5' converter.convert_dft_input() @@ -40,4 +60,6 @@ np.testing.assert_allclose(matrix @ matrix.conj().T, np.eye(matrix.shape[0]), atol=1e-6, rtol=0) - h5diff(converter.hdf_file, 'wien2k_soc_convert.ref.h5', precision=1e-12) + with HDFArchive(converter.hdf_file, 'r') as out, \ + HDFArchive('wien2k_soc_convert.ref.h5', 'r') as ref: + assert_archives_close(out, ref) From db2eda9a56eb2042b60873a7f11b7451ed02598e Mon Sep 17 00:00:00 2001 From: the-hampel Date: Thu, 8 Oct 2026 21:53:51 +0200 Subject: [PATCH 5/6] [test] Cover convert_parproj_input in the CaOs2 SOC converter test The SOC + spin-polarized path of convert_parproj_input and the sympar symmetry reader had no reference, while the dmftproj port replaces the Fortran producers of exactly these files (case.parproj, case.sympar). CaOs2.parproj comes from the native dmftproj run documented in the README; the same run reproduces the shipped ctqmcout to 2e-15 and symqmc/oubwinup byte for byte. dmftproj writes CaOs2.sympar byte-identical to CaOs2.symqmc here, because the partial shells are the correlated shells, so CMake copies symqmc instead of shipping a duplicate. The reference gains dft_parproj_input and dft_symmpar_input; all existing datasets are unchanged bit for bit. Transport is not covered: case.pmat needs Wien2k optic and cannot be produced from the retained inputs. --- test/python/wien2k/CMakeLists.txt | 4 +- test/python/wien2k/CaOs2.README.md | 16 +- test/python/wien2k/CaOs2.parproj | 164 +++++++++++++++++++ test/python/wien2k/wien2k_soc_convert.py | 27 +++ test/python/wien2k/wien2k_soc_convert.ref.h5 | Bin 459638 -> 717882 bytes 5 files changed, 208 insertions(+), 3 deletions(-) create mode 100644 test/python/wien2k/CaOs2.parproj diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 7df8193..780662c 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -14,8 +14,10 @@ set_property(TEST Py_wien2k_convert APPEND PROPERTY ENVIRONMENT # Spin-orbit + spin-polarized converter test (two equivalent Os atoms). file(COPY CaOs2.ctqmcout CaOs2.symqmc CaOs2.struct CaOs2.outputs - CaOs2.oubwinup + 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 diff --git a/test/python/wien2k/CaOs2.README.md b/test/python/wien2k/CaOs2.README.md index 7acc2f0..e6d4d10 100644 --- a/test/python/wien2k/CaOs2.README.md +++ b/test/python/wien2k/CaOs2.README.md @@ -19,6 +19,16 @@ 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 @@ -49,8 +59,9 @@ gzip -dc /path/to/fixtures/CaOs2.almblmdn.gz > CaOs2.almblmdn ``` The directory must be named `CaOs2`, since dmftproj derives the case name from -the working directory. Retain the resulting `.ctqmcout`, `.symqmc`, and -`.oubwinup`; `.oubwindn` is identical and the SOC converter reads `.oubwinup`. +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: @@ -60,6 +71,7 @@ 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` diff --git a/test/python/wien2k/CaOs2.parproj b/test/python/wien2k/CaOs2.parproj new file mode 100644 index 0000000..c274b96 --- /dev/null +++ b/test/python/wien2k/CaOs2.parproj @@ -0,0 +1,164 @@ + 2 + 2 + -3.2159874820089898E-013 4.4248060320264733E-012 -1.0812729064715071E-012 1.4330161640375540E-011 -3.2680603697682582E-011 4.2325010497871322E-005 -1.4024707044640100E-003 -3.6011541098128500E-013 -3.2220021877300183E-011 0.46327196000719101 -2.4042335969166070E-013 -2.5911809325562329E-011 -1.5148847902902121E-010 2.1650779147877561E-010 -1.4968873394519671E-010 8.4401927284342412E-002 5.6008098590686770E-011 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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0 diff --git a/test/python/wien2k/wien2k_soc_convert.py b/test/python/wien2k/wien2k_soc_convert.py index 85d7b01..537ab38 100644 --- a/test/python/wien2k/wien2k_soc_convert.py +++ b/test/python/wien2k/wien2k_soc_convert.py @@ -30,6 +30,7 @@ def assert_archives_close(a, b, path=''): converter = Converter(filename='CaOs2') converter.hdf_file = 'wien2k_soc_convert.out.h5' converter.convert_dft_input() +converter.convert_parproj_input() if mpi.is_master_node(): with HDFArchive(converter.hdf_file, 'r') as archive: @@ -60,6 +61,32 @@ def assert_archives_close(a, b, path=''): np.testing.assert_allclose(matrix @ matrix.conj().T, np.eye(matrix.shape[0]), atol=1e-6, rtol=0) + + parproj = archive[converter.parproj_subgrp] + assert list(parproj['n_parproj']) == [2, 2] + assert list(parproj['rot_mat_all_time_inv']) == [0, 0] + n_band = data['n_orbitals'][0, 0] + for ish in range(data['n_shells']): + np.testing.assert_array_equal(parproj['rot_mat_all'][ish], + data['rot_mat'][ish]) + dens_below = parproj['dens_mat_below'][0][ish] + np.testing.assert_allclose(dens_below, dens_below.conj().T, + atol=1e-12, rtol=0) + # The two Os shells are symmetry-equivalent. + for ir in range(2): + norms = [np.linalg.norm(parproj['proj_mat_all'][0, 0, ish, ir, :, :n_band]) + for ish in range(data['n_shells'])] + np.testing.assert_allclose(norms[0], norms[1], rtol=1e-8) + + # Partial shells coincide with the correlated shells, so sympar + # must reproduce the symqmc symmetry data. + symmpar = archive[converter.symmpar_subgrp] + assert symmpar['n_symm'] == symmetry['n_symm'] + assert list(symmpar['time_inv']) == list(symmetry['time_inv']) + for key in ('perm', 'mat', 'mat_tinv'): + for a, b in zip(symmpar[key], symmetry[key]): + np.testing.assert_array_equal(np.array(a), np.array(b)) + with HDFArchive(converter.hdf_file, 'r') as out, \ HDFArchive('wien2k_soc_convert.ref.h5', 'r') as ref: 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