diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 05cd5ad..780662c 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/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}) diff --git a/test/python/wien2k/CaOs2.README.md b/test/python/wien2k/CaOs2.README.md new file mode 100644 index 0000000..e6d4d10 --- /dev/null +++ b/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. diff --git a/test/python/wien2k/CaOs2.almblmdn.gz b/test/python/wien2k/CaOs2.almblmdn.gz new file mode 100644 index 0000000..43f6c8a Binary files /dev/null and b/test/python/wien2k/CaOs2.almblmdn.gz differ diff --git a/test/python/wien2k/CaOs2.almblmup.gz b/test/python/wien2k/CaOs2.almblmup.gz new file mode 100644 index 0000000..9bbbf59 Binary files /dev/null and b/test/python/wien2k/CaOs2.almblmup.gz differ diff --git a/test/python/wien2k/CaOs2.ctqmcout b/test/python/wien2k/CaOs2.ctqmcout new file mode 100644 index 0000000..e4e4609 --- /dev/null +++ b/test/python/wien2k/CaOs2.ctqmcout @@ -0,0 +1,167 @@ +13.605698 + 1 + 1 + 1 + 42.000000000000000 + 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 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operation # 6 m n z +Ca operation # 7 m n y +Ca operation # 8 m n x +Ca operation # 9 4 || x +Ca operation # 10 4 || y +Ca operation # 11 4 || z +Ca operation # 12 m n 110 +Ca operation # 13 m n -110 +Ca operation # 14 m n 101 +Ca operation # 15 m n 011 +Ca operation # 16 m n -101 +Ca operation # 17 m n 0-11 +Ca operation # 18 2 || 110 +Ca operation # 19 2 || -110 +Ca operation # 20 2 || 101 +Ca operation # 21 2 || 011 +Ca operation # 22 2 || -101 +Ca operation # 23 2 || 0-11 +Ca operation # 24 3 || 111 +Ca operation # 25 3 || 11-1 +Ca operation # 26 3 || -111 +Ca operation # 27 3 || 1-11 +Ca operation # 28 S6 || 111 +Ca operation # 29 S6 || -1-11 +Ca operation # 30 S6 || 1-1-1 +Ca operation # 31 S6 || 1-11 +Ca operation # 32 S4 || x +Ca operation # 33 S4 || y +Ca operation # 34 S4 || z +Ca operation # 35 4 || x +Ca operation # 36 4 || y +Ca operation # 37 4 || z +Ca operation # 38 3 || 111 +Ca operation # 39 3 || 11-1 +Ca operation # 40 3 || -111 +Ca operation # 41 3 || 1-11 +Ca operation # 42 S6 || 111 +Ca operation # 43 S6 || -1-11 +Ca operation # 44 S6 || 1-1-1 +Ca operation # 45 S6 || 1-11 +Ca operation # 46 S4 || x +Ca operation # 47 S4 || y +Ca operation # 48 S4 || z + pointgroup is m3m (pos. iatnr!!) + axes should be: any + z-rotation vector: 0.0000 0.0000 1.0000 + y-rotation vector: 0.0000 0.0000 0.0000 0 +LOCAL ROT MATRIX: NEW OLD + 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 +lm: 0 0 4 0 4 4 6 0 6 4 + ============================================== + + ATOM: 2 +Os operation # 1 1 +Os operation # 3 2 || x +Os operation # 4 2 || y +Os operation # 5 2 || z +Os operation # 12 m n 110 +Os operation # 13 m n -110 +Os operation # 14 m n 101 +Os operation # 15 m n 011 +Os operation # 16 m n -101 +Os operation # 17 m n 0-11 +Os operation # 24 3 || 111 +Os operation # 25 3 || 11-1 +Os operation # 26 3 || -111 +Os operation 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T2g diff --git a/test/python/wien2k/wien2k_soc_convert.py b/test/python/wien2k/wien2k_soc_convert.py new file mode 100644 index 0000000..a8f83e5 --- /dev/null +++ b/test/python/wien2k/wien2k_soc_convert.py @@ -0,0 +1,93 @@ +# Spin-orbit + spin-polarized Wien2k converter test. +# See CaOs2.README.md for the native producer inputs and band window. + +from h5 import HDFArchive +import numpy as np +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)): + assert np.shape(a) == np.shape(b), path + 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() +converter.convert_parproj_input() + +if mpi.is_master_node(): + 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 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) + 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] * 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) + + 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: + assert_archives_close(out, ref) 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 0000000..84f56d7 Binary files /dev/null and b/test/python/wien2k/wien2k_soc_convert.ref.h5 differ