TB2J 0.8.2.4__tar.gz → 0.8.2.5__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-0.8.2.4 → TB2J-0.8.2.5}/PKG-INFO +1 -1
- TB2J-0.8.2.5/TB2J/__init__.py +1 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/exchange.py +1 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J.egg-info/PKG-INFO +1 -1
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/setup.py +1 -1
- TB2J-0.8.2.4/TB2J/__init__.py +0 -1
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/LICENSE +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/README.md +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/Jdownfolder.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/Jtensor.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/Oiju.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/Oiju_epc.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/__init__.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/abacus_api.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/abacus_wrapper.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/gen_exchange_abacus.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/orbital_api.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/stru_api.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/test_read_HRSR.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/abacus/test_read_stru.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/basis.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/citation.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/contour.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/density_matrix.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/epc.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/exchangeCL2.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/exchange_pert.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/exchange_qspace.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/external/__init__.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/external/p_tqdm.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/gpaw_wrapper.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/green.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/greentest.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/__init__.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/io_exchange.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/io_multibinit.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/io_tomsasd.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/io_txt.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/io_uppasd.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_exchange/io_vampire.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/io_merge.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/kpoints.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/manager.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/mathutils.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/myTB.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/orbmap.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/pauli.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/pert.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/plot.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/rotate_atoms.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/sisl_wrapper.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/__init__.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/base_parser.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/constants.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/hamiltonian.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/hamiltonian_terms.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/plot.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/qsolver.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/spin_api.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/spin_xml.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/spinham/supercell.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/tensor_rotate.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/utest.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/utils.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/versioninfo.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/wannier/__init__.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/wannier/w90_parser.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J/wannier/w90_tb_parser.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J.egg-info/SOURCES.txt +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J.egg-info/dependency_links.txt +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J.egg-info/requires.txt +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/TB2J.egg-info/top_level.txt +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/TB2J_downfold.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/TB2J_eigen.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/TB2J_magnon.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/TB2J_magnon_dos.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/TB2J_merge.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/TB2J_rotate.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/abacus2J.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/siesta2J.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/scripts/wann2J.py +0 -0
- {TB2J-0.8.2.4 → TB2J-0.8.2.5}/setup.cfg +0 -0
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__version__ = "0.8.2.5"
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def _adjust_emin(self):
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self.emin = self.G.find_energy_ingap(rbound=self.efermi - 5.0) - self.efermi
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print(f"A gap is found at {self.emin}, set emin to it.")
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def set_tbmodels(self, tbmodels):
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pass
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#!/usr/bin/env python
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from setuptools import setup, find_packages
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__version__ = "0.8.2.
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__version__ = "0.8.2.5"
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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. """
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TB2J-0.8.2.4/TB2J/__init__.py
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