TB2J 0.9.9.7__tar.gz → 0.9.9.9__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/PKG-INFO +1 -1
- tb2j-0.9.9.9/TB2J/__init__.py +1 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/exchange.py +0 -1
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/io_exchange.py +4 -4
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/io_vampire.py +5 -2
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J.egg-info/PKG-INFO +1 -1
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/setup.py +1 -1
- tb2j-0.9.9.7/TB2J/__init__.py +0 -1
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.github/workflows/pylint.yml.bak +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.github/workflows/python-app.yml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.gitignore +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.pre-commit-config.yaml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.readthedocs.yml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.ruff.toml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/.travis.yml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/LICENSE +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/README.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/.gitignore +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/Jdownfolder.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/Jtensor.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/MAE.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/MAEGreen.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/Oiju.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/Oiju_epc.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/anisotropy.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/basis.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/citation.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/contour.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/density_matrix.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/downfold/Hdownfolder.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/epc.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/exchangeCL2.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/exchange_params.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/exchange_pert.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/exchange_qspace.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/external/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/external/p_tqdm.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/gpaw_wrapper.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/green.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/greentest.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/.gitignore +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/abacus_api.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/abacus_wrapper.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/gen_exchange_abacus.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/orbital_api.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/stru_api.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/test_density_matrix.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/test_read_HRSR.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/test_read_stru.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/gpaw_interface.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/lawaf_interface.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/manager.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/siesta_interface.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/interfaces/wannier90_interface.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/io_multibinit.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/io_tomsasd.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/io_txt.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_exchange/io_uppasd.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/io_merge.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/kpoints.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/io_exchange2.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/magnon3.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/magnon_io.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/magnon_math.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/plot.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/magnon/structure.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mathutils/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mathutils/fermi.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mathutils/fibonacci_sphere.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mathutils/kR_convert.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mathutils/lowdin.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mathutils/rotate_spin.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/myTB.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/mycfr.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/orbital_magmom.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/orbmap.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/pauli.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/pert.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/plot.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/rotate_atoms.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/rotate_siestaDM.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/sisl_wrapper.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/base_parser.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/constants.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/hamiltonian.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/hamiltonian_terms.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/plot.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/qsolver.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/spin_api.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/spin_xml.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/spinham/supercell.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/symmetrize_J.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/tensor_rotate.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/thetaphi.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/utest.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/utils.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/versioninfo.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/wannier/__init__.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/wannier/w90_parser.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J/wannier/w90_tb_parser.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J.egg-info/SOURCES.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J.egg-info/dependency_links.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J.egg-info/entry_points.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J.egg-info/requires.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/TB2J.egg-info/top_level.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/buildimage.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/Makefile +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/_static/Logo-ULG.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/_static/logo_TB2J_horizon.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/conf.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/index.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/make.bat +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/requirements.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/BFOvarT.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/Contributors.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/ReleaseNotes.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/SrMnO3_DOS.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/abacus.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/applications.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/convention.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/development.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/downfold.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/ecosystem.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/eigen.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/extend.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/faq.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/install.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/mae.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/magnon_band.assets/exchange_magnon-1593690872101.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/magnon_band.assets/exchange_magnon.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/magnon_band.assets/magnon_dos.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/magnon_band.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/multibinit.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/openmx.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/orbital_contribution.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/output.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/parameters.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/references.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/roadmap.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/rotate_and_merge.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/siesta.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/spin_model_assets/canting_DMI.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/spin_model_assets/tmulti5_2.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/symmetry.md +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/tutorial.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/docs/src/wannier.rst +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/Fe.1.psml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/EigenJq.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange.xml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_kpth.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_magnon.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.json +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.pdf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_dos.png +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_dos.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/mb.files +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/mb.in +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_dos.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_from_json_file.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/TB2J.pickle +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/TomASD/exchange.exch +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/TomASD/exchange.ucf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/exchange.out +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/getJ.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/run.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/siesta.fdf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/Co.1.psml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Multibinit/exchange.xml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Multibinit/mb.files +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Multibinit/mb.in +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/TB2J.pickle +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/TomASD/exchange.exch +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/TomASD/exchange.ucf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Vampire/input +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Vampire/vampire.UCF +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Vampire/vampire.mat +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/exchange.out +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/summary.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/getJ.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/run.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/siesta.fdf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/JvsR.pdf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/exchange.xml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/mb.files +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/mb.in +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/TB2J.pickle +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/TomASD/exchange.exch +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/TomASD/exchange.ucf +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/input +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/vampire.UCF +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/vampire.mat +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/assigned_basis.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/exchange.out +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/exchange_orb_decomposition.out +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinit.files +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinit.in +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_down.win +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_down_centres.xyz +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_down_hr.dat +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_up.win +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_up_centres.xyz +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_up_hr.dat +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/get_J.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/psp/Mn.GGA-PBESOL-JTH.xml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/psp/O.GGA-PBESOL-JTH.xml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/psp/Sr.GGA-PBESOL-JTH.xml +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/run.sh +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/requirements.txt +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_downfold.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_eigen.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_magnon.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_magnon2.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_magnon_dos.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_merge.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_rotate.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/TB2J_rotateDM.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/abacus2J.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/siesta2J.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/scripts/wann2J.py +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/setup.cfg +0 -0
- {tb2j-0.9.9.7 → tb2j-0.9.9.9}/upload_to_pip.sh +0 -0
@@ -0,0 +1 @@
|
|
1
|
+
__version__ = "0.9.9.9"
|
@@ -263,7 +263,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
|
|
263
263
|
j,
|
264
264
|
)
|
265
265
|
if self.exchange_Jdict is not None and key in self.exchange_Jdict:
|
266
|
-
return self.exchange_Jdict[key]
|
266
|
+
return np.real(self.exchange_Jdict[key])
|
267
267
|
else:
|
268
268
|
return default
|
269
269
|
|
@@ -276,7 +276,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
|
|
276
276
|
j,
|
277
277
|
)
|
278
278
|
if self.exchange_Jdict is not None and key in self.exchange_Jdict:
|
279
|
-
return self.exchange_Jdict[key]
|
279
|
+
return np.real(self.exchange_Jdict[key])
|
280
280
|
else:
|
281
281
|
return default
|
282
282
|
|
@@ -289,7 +289,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
|
|
289
289
|
j,
|
290
290
|
)
|
291
291
|
if self.dmi_ddict is not None and key in self.dmi_ddict:
|
292
|
-
return self.dmi_ddict[(tuple(R), i, j)]
|
292
|
+
return np.real(self.dmi_ddict[(tuple(R), i, j)])
|
293
293
|
else:
|
294
294
|
return default
|
295
295
|
|
@@ -308,7 +308,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
|
|
308
308
|
j,
|
309
309
|
)
|
310
310
|
if self.Jani_dict is not None and key in self.Jani_dict:
|
311
|
-
return self.Jani_dict[(tuple(R), i, j)]
|
311
|
+
return np.real(self.Jani_dict[(tuple(R), i, j)])
|
312
312
|
else:
|
313
313
|
return default
|
314
314
|
|
@@ -51,10 +51,13 @@ def write_vampire_unitcell_file(cls, fname):
|
|
51
51
|
R, ispin, jspin = key
|
52
52
|
Jtensor = cls.get_J_tensor(ispin, jspin, R)
|
53
53
|
counter += 1 # starts at 0
|
54
|
-
myfile.write(f"{counter} {ispin} {jspin} {R[0]} {R[1]} {R[2]} ")
|
54
|
+
myfile.write(f"{counter:5d} {ispin:3d} {jspin:3d} {R[0]:3d} {R[1]:3d} {R[2]:3d} ")
|
55
55
|
for i in range(3):
|
56
56
|
for j in range(3):
|
57
|
-
|
57
|
+
val =np.real(Jtensor[i,j]*2.0/J)
|
58
|
+
if np.abs(val) < 1e-30:
|
59
|
+
val = 0.0
|
60
|
+
myfile.write(f"{val:<012.5e} ")
|
58
61
|
myfile.write("\n")
|
59
62
|
|
60
63
|
|
@@ -1,7 +1,7 @@
|
|
1
1
|
#!/usr/bin/env python
|
2
2
|
from setuptools import find_packages, setup
|
3
3
|
|
4
|
-
__version__ = "0.9.9.
|
4
|
+
__version__ = "0.9.9.9"
|
5
5
|
|
6
6
|
long_description = """TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. """
|
7
7
|
|
tb2j-0.9.9.7/TB2J/__init__.py
DELETED
@@ -1 +0,0 @@
|
|
1
|
-
__version__ = "0.9.9.1"
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
{tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_kpth.txt
RENAMED
File without changes
|
{tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_magnon.png
RENAMED
File without changes
|
File without changes
|
{tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.json
RENAMED
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
{tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_dos.sh
RENAMED
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
{tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/exchange.xml
RENAMED
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
{tb2j-0.9.9.7 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/exchange_orb_decomposition.out
RENAMED
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|
File without changes
|