From 12dbb9b785cef1a2a1804db011a363361d11dd64 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 15 Jun 2026 21:29:05 +0200 Subject: [PATCH] [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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