TB2J 0.9.9.4__tar.gz → 0.9.9.7__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/.github/workflows/pylint.yml.bak +23 -0
- tb2j-0.9.9.7/.github/workflows/python-app.yml +44 -0
- tb2j-0.9.9.7/.gitignore +131 -0
- tb2j-0.9.9.7/.pre-commit-config.yaml +11 -0
- tb2j-0.9.9.7/.readthedocs.yml +28 -0
- tb2j-0.9.9.7/.ruff.toml +78 -0
- tb2j-0.9.9.7/.travis.yml +33 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/PKG-INFO +2 -3
- tb2j-0.9.9.7/TB2J/.gitignore +5 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/Jdownfolder.py +3 -2
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/MAEGreen.py +22 -17
- tb2j-0.9.9.7/TB2J/downfold/Hdownfolder.py +233 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/exchange.py +1 -1
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/exchange_params.py +1 -2
- tb2j-0.9.9.7/TB2J/interfaces/abacus/.gitignore +2 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/abacus_wrapper.py +0 -3
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/gen_exchange_abacus.py +3 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/orbital_api.py +1 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/siesta_interface.py +15 -7
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/__init__.py +2 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/io_exchange.py +40 -12
- tb2j-0.9.9.7/TB2J/magnon/__init__.py +3 -0
- tb2j-0.9.9.7/TB2J/magnon/io_exchange2.py +695 -0
- tb2j-0.9.9.7/TB2J/magnon/magnon3.py +334 -0
- tb2j-0.9.9.7/TB2J/magnon/magnon_io.py +48 -0
- tb2j-0.9.9.7/TB2J/magnon/magnon_math.py +53 -0
- tb2j-0.9.9.7/TB2J/magnon/plot.py +58 -0
- tb2j-0.9.9.7/TB2J/magnon/structure.py +348 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mathutils/__init__.py +2 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mathutils/fibonacci_sphere.py +1 -1
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mathutils/rotate_spin.py +0 -3
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/symmetrize_J.py +1 -1
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J.egg-info/PKG-INFO +2 -3
- tb2j-0.9.9.7/TB2J.egg-info/SOURCES.txt +225 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J.egg-info/requires.txt +1 -2
- tb2j-0.9.9.7/buildimage.sh +51 -0
- tb2j-0.9.9.7/docs/Makefile +20 -0
- tb2j-0.9.9.7/docs/_static/Logo-ULG.png +0 -0
- tb2j-0.9.9.7/docs/_static/logo_TB2J_horizon.png +0 -0
- tb2j-0.9.9.7/docs/conf.py +67 -0
- tb2j-0.9.9.7/docs/index.rst +44 -0
- tb2j-0.9.9.7/docs/make.bat +35 -0
- tb2j-0.9.9.7/docs/requirements.txt +3 -0
- tb2j-0.9.9.7/docs/src/BFOvarT.png +0 -0
- tb2j-0.9.9.7/docs/src/Contributors.rst +44 -0
- tb2j-0.9.9.7/docs/src/ReleaseNotes.md +226 -0
- tb2j-0.9.9.7/docs/src/SrMnO3_DOS.png +0 -0
- tb2j-0.9.9.7/docs/src/abacus.md +103 -0
- tb2j-0.9.9.7/docs/src/applications.rst +9 -0
- tb2j-0.9.9.7/docs/src/convention.rst +18 -0
- tb2j-0.9.9.7/docs/src/development.md +22 -0
- tb2j-0.9.9.7/docs/src/downfold.md +28 -0
- tb2j-0.9.9.7/docs/src/ecosystem.md +49 -0
- tb2j-0.9.9.7/docs/src/eigen.rst +34 -0
- tb2j-0.9.9.7/docs/src/extend.rst +45 -0
- tb2j-0.9.9.7/docs/src/faq.rst +79 -0
- tb2j-0.9.9.7/docs/src/install.rst +86 -0
- tb2j-0.9.9.7/docs/src/mae.md +127 -0
- tb2j-0.9.9.7/docs/src/magnon_band.assets/exchange_magnon-1593690872101.png +0 -0
- tb2j-0.9.9.7/docs/src/magnon_band.assets/exchange_magnon.png +0 -0
- tb2j-0.9.9.7/docs/src/magnon_band.assets/magnon_dos.png +0 -0
- tb2j-0.9.9.7/docs/src/magnon_band.rst +98 -0
- tb2j-0.9.9.7/docs/src/multibinit.rst +89 -0
- tb2j-0.9.9.7/docs/src/openmx.rst +27 -0
- tb2j-0.9.9.7/docs/src/orbital_contribution.md +80 -0
- tb2j-0.9.9.7/docs/src/output.rst +52 -0
- tb2j-0.9.9.7/docs/src/parameters.rst +89 -0
- tb2j-0.9.9.7/docs/src/references.rst +36 -0
- tb2j-0.9.9.7/docs/src/roadmap.md +8 -0
- tb2j-0.9.9.7/docs/src/rotate_and_merge.rst +54 -0
- tb2j-0.9.9.7/docs/src/siesta.rst +38 -0
- tb2j-0.9.9.7/docs/src/spin_model_assets/canting_DMI.png +0 -0
- tb2j-0.9.9.7/docs/src/spin_model_assets/tmulti5_2.png +0 -0
- tb2j-0.9.9.7/docs/src/symmetry.md +42 -0
- tb2j-0.9.9.7/docs/src/tutorial.rst +18 -0
- tb2j-0.9.9.7/docs/src/wannier.rst +228 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/Fe.1.psml +1181 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/EigenJq.txt +119 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange.xml +4126 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_kpth.txt +8 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_magnon.png +0 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon.py +3 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.json +3332 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.pdf +0 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_dos.png +0 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_dos.txt +302 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/mb.files +3 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/mb.in +33 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/plot.sh +1 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_dos.sh +1 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_from_json_file.py +73 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/TB2J.pickle +0 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/TomASD/exchange.exch +1381 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/TomASD/exchange.ucf +3 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/TB2J_results/exchange.out +3097 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/getJ.sh +2 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/run.sh +3 -0
- tb2j-0.9.9.7/examples/Siesta/BccFe/siesta.fdf +61 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/Co.1.psml +3174 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/Multibinit/exchange.xml +7610 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/Multibinit/mb.files +3 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/Multibinit/mb.in +33 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/TB2J.pickle +0 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/TomASD/exchange.exch +2556 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/TomASD/exchange.ucf +4 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/Vampire/input +42 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/Vampire/vampire.UCF +644 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/Vampire/vampire.mat +24 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/exchange.out +5708 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/TB2J_results/summary.txt +10 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/getJ.sh +1 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/run.sh +3 -0
- tb2j-0.9.9.7/examples/Siesta/HcpCo/siesta.fdf +63 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/JvsR.pdf +0 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/exchange.xml +533 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/mb.files +3 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/mb.in +33 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/TB2J.pickle +0 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/TomASD/exchange.exch +509 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/TomASD/exchange.ucf +3 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/input +42 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/vampire.UCF +135 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/vampire.mat +13 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/assigned_basis.txt +14 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/exchange.out +406 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/TB2J_results/exchange_orb_decomposition.out +1274 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinit.files +8 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinit.in +83 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinito_w90_down.win +113 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinito_w90_down_centres.xyz +21 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinito_w90_down_hr.dat +24512 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinito_w90_up.win +113 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinito_w90_up_centres.xyz +21 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/abinito_w90_up_hr.dat +24512 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/get_J.sh +1 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/psp/Mn.GGA-PBESOL-JTH.xml +16818 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/psp/O.GGA-PBESOL-JTH.xml +12782 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/psp/Sr.GGA-PBESOL-JTH.xml +12646 -0
- tb2j-0.9.9.7/examples/abinit-w90/SrMnO3/run.sh +6 -0
- tb2j-0.9.9.7/requirements.txt +11 -0
- tb2j-0.9.9.7/scripts/TB2J_magnon2.py +78 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/abacus2J.py +0 -1
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/setup.py +3 -3
- tb2j-0.9.9.7/upload_to_pip.sh +5 -0
- tb2j-0.9.9.4/TB2J.egg-info/SOURCES.txt +0 -101
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/LICENSE +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/README.md +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/Jtensor.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/MAE.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/Oiju.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/Oiju_epc.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/__init__.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/anisotropy.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/basis.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/citation.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/contour.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/density_matrix.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/epc.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/exchangeCL2.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/exchange_pert.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/exchange_qspace.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/external/__init__.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/external/p_tqdm.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/gpaw_wrapper.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/green.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/greentest.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/__init__.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/__init__.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/abacus_api.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/stru_api.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/test_density_matrix.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/test_read_HRSR.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/abacus/test_read_stru.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/gpaw_interface.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/lawaf_interface.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/manager.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/interfaces/wannier90_interface.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/io_multibinit.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/io_tomsasd.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/io_txt.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/io_uppasd.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_exchange/io_vampire.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/io_merge.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/kpoints.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mathutils/fermi.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mathutils/kR_convert.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mathutils/lowdin.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/myTB.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/mycfr.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/orbital_magmom.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/orbmap.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/pauli.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/pert.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/plot.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/rotate_atoms.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/rotate_siestaDM.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/sisl_wrapper.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/__init__.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/base_parser.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/constants.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/hamiltonian.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/hamiltonian_terms.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/plot.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/qsolver.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/spin_api.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/spin_xml.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/spinham/supercell.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/tensor_rotate.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/thetaphi.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/utest.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/utils.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/versioninfo.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/wannier/__init__.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/wannier/w90_parser.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J/wannier/w90_tb_parser.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J.egg-info/dependency_links.txt +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J.egg-info/entry_points.txt +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/TB2J.egg-info/top_level.txt +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_downfold.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_eigen.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_magnon.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_magnon_dos.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_merge.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_rotate.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/TB2J_rotateDM.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/siesta2J.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/scripts/wann2J.py +0 -0
- {tb2j-0.9.9.4 → tb2j-0.9.9.7}/setup.cfg +0 -0
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# Exclude a variety of commonly ignored directories.
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indent-width = 4
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# Allow fix for all enabled rules (when `--fix`) is provided.
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dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
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|
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|
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|
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# Enable auto-formatting of code examples in docstrings. Markdown,
|
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# reStructuredText code/literal blocks and doctests are all supported.
|
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# This is currently disabled by default, but it is planned for this
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|
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|
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#
|
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# This only has an effect when the `docstring-code-format` setting is
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|
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|
tb2j-0.9.9.7/.travis.yml
ADDED
@@ -0,0 +1,33 @@
|
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language: python
|
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|
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python:
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- "3.7"
|
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- "3.8"
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cache: pip
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apt:
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packages: &common_packages
|
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- gfortran
|
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- libatlas-base-dev
|
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- liblapack-dev
|
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|
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- libnetcdff-dev
|
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- eatmydata
|
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- ccache
|
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before_install:
|
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|
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|
22
|
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|
23
|
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install:
|
24
|
+
- pip install -r requirements.txt
|
25
|
+
- pip install sisl
|
26
|
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- pip install -e .
|
27
|
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script:
|
28
|
+
- pwd
|
29
|
+
- cd examples/abinit-w90/SrMnO3
|
30
|
+
- ls -lah
|
31
|
+
- sh get_J.sh
|
32
|
+
- cd TB2J_results/Multibinit
|
33
|
+
- TB2J_magnon.py --figfname magnon.png
|
@@ -1,6 +1,6 @@
|
|
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Metadata-Version: 2.4
|
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|
Name: TB2J
|
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|
-
Version: 0.9.9.
|
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|
+
Version: 0.9.9.7
|
4
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|
Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
|
5
5
|
Author: Xu He
|
6
6
|
Author-email: mailhexu@gmail.com
|
@@ -21,11 +21,10 @@ Requires-Dist: ase>=3.19
|
|
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|
Requires-Dist: tqdm
|
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Requires-Dist: pathos
|
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|
Requires-Dist: packaging>=20.0
|
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Requires-Dist: HamiltonIO>=0.2.
|
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Requires-Dist: HamiltonIO>=0.2.3
|
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|
Requires-Dist: pre-commit
|
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Requires-Dist: sympair>0.1.0
|
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Requires-Dist: sisl>=0.9.0
|
28
|
-
Requires-Dist: netcdf4
|
29
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|
Dynamic: author
|
30
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|
Dynamic: author-email
|
31
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|
Dynamic: classifier
|
@@ -136,7 +136,7 @@ class JDownfolder_pickle:
|
|
136
136
|
outpath,
|
137
137
|
qmesh=[7, 7, 7],
|
138
138
|
iso_only=False,
|
139
|
-
method="
|
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|
+
method="lowdin",
|
140
140
|
**kwargs,
|
141
141
|
):
|
142
142
|
self.exc = SpinIO.load_pickle(path=inpath, fname="TB2J.pickle")
|
@@ -146,6 +146,7 @@ class JDownfolder_pickle:
|
|
146
146
|
self.ligands = ligands
|
147
147
|
self.outpath = outpath
|
148
148
|
self.method = method
|
149
|
+
print("Using method:", self.method)
|
149
150
|
|
150
151
|
# read atomic structure
|
151
152
|
self.atoms = self.exc.atoms
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def _downfold(self, **kwargs):
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JR2 = self.exc.get_full_Jtensor_for_Rlist(asr=True)
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if self.method.lower() == "lowdin":
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d = JDownfolder(
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@@ -1,7 +1,6 @@
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import gc
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from pathlib import Path
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import matplotlib.pyplot as plt
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import numpy as np
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import tqdm
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from HamiltonIO.abacus.abacus_wrapper import AbacusSplitSOCParser
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@@ -32,7 +31,9 @@ class MAEGreen(ExchangeNCL):
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"""
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super().__init__(**kwargs)
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self.natoms = len(self.atoms)
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if angles is None or angles == "
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if angles is None or angles == "xyz":
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self.set_angles_xyz()
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elif angles == "axis":
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self.set_angles_axis()
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elif angles == "scan":
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self.set_angles_scan()
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@@ -51,6 +52,11 @@ class MAEGreen(ExchangeNCL):
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self.es_atom = np.zeros((nangles, self.natoms), dtype=complex)
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self.es_atom_orb = DefaultDict(lambda: 0)
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def set_angles_xyz(self):
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"""theta and phi are defined as the x, y, z, xy, yz, xz, xyz, x-yz, -xyz, -x-yz axis."""
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self.thetas = [np.pi / 2, np.pi / 2, 0.0]
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self.phis = [np.pi / 2, 0, 0.0]
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def set_angles_axis(self):
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"""theta and phi are defined as the x, y, z, xy, yz, xz, xyz, x-yz, -xyz, -x-yz axis."""
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self.thetas = [0, np.pi / 2, np.pi / 2, np.pi / 2, np.pi, 0, np.pi / 2, 0, 0, 0]
|
@@ -75,7 +81,6 @@ class MAEGreen(ExchangeNCL):
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self.thetas = thetas
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self.angle_pairs = list(zip(thetas, phis))
|
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# remove duplicates of angles using sets.
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self.angle_pairs = list(set(self.angle_pairs))
|
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self.thetas, self.phis = zip(*self.angle_pairs)
|
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86
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|
@@ -248,11 +253,11 @@ class MAEGreen(ExchangeNCL):
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Path(output_path).mkdir(exist_ok=True)
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fname = f"{output_path}/MAE.dat"
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fname_orb = f"{output_path}/MAE_orb.dat"
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fname_tensor = f"{output_path}/MAE_tensor.dat"
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if figure3d is not None:
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-
|
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|
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if figure_contourf is not None:
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|
256
|
+
# fname_tensor = f"{output_path}/MAE_tensor.dat"
|
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|
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# if figure3d is not None:
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# fname_fig3d = f"{output_path}/{figure3d}"
|
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|
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# if figure_contourf is not None:
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# fname_figcontourf = f"{output_path}/{figure_contourf}"
|
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261
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|
257
262
|
# ouput with eigenvalues.
|
258
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|
if with_eigen:
|
@@ -277,18 +282,18 @@ class MAEGreen(ExchangeNCL):
|
|
277
282
|
f.write(f"{ea*1e3:.8f} ")
|
278
283
|
f.write("\n")
|
279
284
|
|
280
|
-
self.ani = self.fit_anisotropy_tensor()
|
281
|
-
with open(fname_tensor, "w") as f:
|
282
|
-
|
283
|
-
|
285
|
+
# self.ani = self.fit_anisotropy_tensor()
|
286
|
+
# with open(fname_tensor, "w") as f:
|
287
|
+
# f.write("# Anisotropy tensor in meV\n")
|
288
|
+
# f.write(f"{self.ani.tensor_strings(include_isotropic=False)}\n")
|
284
289
|
|
285
|
-
if figure3d is not None:
|
286
|
-
|
290
|
+
# if figure3d is not None:
|
291
|
+
# self.ani.plot_3d(figname=fname_fig3d, show=False)
|
287
292
|
|
288
|
-
if figure_contourf is not None:
|
289
|
-
|
293
|
+
# if figure_contourf is not None:
|
294
|
+
# self.ani.plot_contourf(figname=fname_figcontourf, show=False)
|
290
295
|
|
291
|
-
plt.close()
|
296
|
+
# plt.close()
|
292
297
|
gc.collect()
|
293
298
|
|
294
299
|
with open(fname_orb, "w") as f:
|