TB2J 0.9.9.8__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.
Files changed (228) hide show
  1. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/PKG-INFO +1 -1
  2. tb2j-0.9.9.9/TB2J/__init__.py +1 -0
  3. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/io_exchange.py +4 -4
  4. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/io_vampire.py +5 -2
  5. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J.egg-info/PKG-INFO +1 -1
  6. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/setup.py +1 -1
  7. tb2j-0.9.9.8/TB2J/__init__.py +0 -1
  8. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.github/workflows/pylint.yml.bak +0 -0
  9. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.github/workflows/python-app.yml +0 -0
  10. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.gitignore +0 -0
  11. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.pre-commit-config.yaml +0 -0
  12. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.readthedocs.yml +0 -0
  13. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.ruff.toml +0 -0
  14. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/.travis.yml +0 -0
  15. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/LICENSE +0 -0
  16. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/README.md +0 -0
  17. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/.gitignore +0 -0
  18. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/Jdownfolder.py +0 -0
  19. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/Jtensor.py +0 -0
  20. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/MAE.py +0 -0
  21. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/MAEGreen.py +0 -0
  22. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/Oiju.py +0 -0
  23. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/Oiju_epc.py +0 -0
  24. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/anisotropy.py +0 -0
  25. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/basis.py +0 -0
  26. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/citation.py +0 -0
  27. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/contour.py +0 -0
  28. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/density_matrix.py +0 -0
  29. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/downfold/Hdownfolder.py +0 -0
  30. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/epc.py +0 -0
  31. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/exchange.py +0 -0
  32. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/exchangeCL2.py +0 -0
  33. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/exchange_params.py +0 -0
  34. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/exchange_pert.py +0 -0
  35. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/exchange_qspace.py +0 -0
  36. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/external/__init__.py +0 -0
  37. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/external/p_tqdm.py +0 -0
  38. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/gpaw_wrapper.py +0 -0
  39. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/green.py +0 -0
  40. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/greentest.py +0 -0
  41. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/__init__.py +0 -0
  42. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/.gitignore +0 -0
  43. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/__init__.py +0 -0
  44. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/abacus_api.py +0 -0
  45. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/abacus_wrapper.py +0 -0
  46. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/gen_exchange_abacus.py +0 -0
  47. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/orbital_api.py +0 -0
  48. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/stru_api.py +0 -0
  49. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/test_density_matrix.py +0 -0
  50. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/test_read_HRSR.py +0 -0
  51. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/abacus/test_read_stru.py +0 -0
  52. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/gpaw_interface.py +0 -0
  53. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/lawaf_interface.py +0 -0
  54. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/manager.py +0 -0
  55. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/siesta_interface.py +0 -0
  56. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/interfaces/wannier90_interface.py +0 -0
  57. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/__init__.py +0 -0
  58. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/io_multibinit.py +0 -0
  59. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/io_tomsasd.py +0 -0
  60. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/io_txt.py +0 -0
  61. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_exchange/io_uppasd.py +0 -0
  62. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/io_merge.py +0 -0
  63. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/kpoints.py +0 -0
  64. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/__init__.py +0 -0
  65. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/io_exchange2.py +0 -0
  66. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/magnon3.py +0 -0
  67. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/magnon_io.py +0 -0
  68. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/magnon_math.py +0 -0
  69. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/plot.py +0 -0
  70. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/magnon/structure.py +0 -0
  71. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mathutils/__init__.py +0 -0
  72. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mathutils/fermi.py +0 -0
  73. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mathutils/fibonacci_sphere.py +0 -0
  74. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mathutils/kR_convert.py +0 -0
  75. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mathutils/lowdin.py +0 -0
  76. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mathutils/rotate_spin.py +0 -0
  77. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/myTB.py +0 -0
  78. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/mycfr.py +0 -0
  79. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/orbital_magmom.py +0 -0
  80. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/orbmap.py +0 -0
  81. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/pauli.py +0 -0
  82. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/pert.py +0 -0
  83. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/plot.py +0 -0
  84. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/rotate_atoms.py +0 -0
  85. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/rotate_siestaDM.py +0 -0
  86. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/sisl_wrapper.py +0 -0
  87. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/__init__.py +0 -0
  88. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/base_parser.py +0 -0
  89. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/constants.py +0 -0
  90. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/hamiltonian.py +0 -0
  91. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/hamiltonian_terms.py +0 -0
  92. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/plot.py +0 -0
  93. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/qsolver.py +0 -0
  94. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/spin_api.py +0 -0
  95. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/spin_xml.py +0 -0
  96. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/spinham/supercell.py +0 -0
  97. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/symmetrize_J.py +0 -0
  98. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/tensor_rotate.py +0 -0
  99. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/thetaphi.py +0 -0
  100. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/utest.py +0 -0
  101. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/utils.py +0 -0
  102. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/versioninfo.py +0 -0
  103. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/wannier/__init__.py +0 -0
  104. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/wannier/w90_parser.py +0 -0
  105. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J/wannier/w90_tb_parser.py +0 -0
  106. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J.egg-info/SOURCES.txt +0 -0
  107. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J.egg-info/dependency_links.txt +0 -0
  108. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J.egg-info/entry_points.txt +0 -0
  109. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J.egg-info/requires.txt +0 -0
  110. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/TB2J.egg-info/top_level.txt +0 -0
  111. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/buildimage.sh +0 -0
  112. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/Makefile +0 -0
  113. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/_static/Logo-ULG.png +0 -0
  114. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/_static/logo_TB2J_horizon.png +0 -0
  115. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/conf.py +0 -0
  116. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/index.rst +0 -0
  117. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/make.bat +0 -0
  118. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/requirements.txt +0 -0
  119. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/BFOvarT.png +0 -0
  120. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/Contributors.rst +0 -0
  121. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/ReleaseNotes.md +0 -0
  122. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/SrMnO3_DOS.png +0 -0
  123. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/abacus.md +0 -0
  124. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/applications.rst +0 -0
  125. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/convention.rst +0 -0
  126. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/development.md +0 -0
  127. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/downfold.md +0 -0
  128. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/ecosystem.md +0 -0
  129. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/eigen.rst +0 -0
  130. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/extend.rst +0 -0
  131. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/faq.rst +0 -0
  132. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/install.rst +0 -0
  133. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/mae.md +0 -0
  134. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/magnon_band.assets/exchange_magnon-1593690872101.png +0 -0
  135. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/magnon_band.assets/exchange_magnon.png +0 -0
  136. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/magnon_band.assets/magnon_dos.png +0 -0
  137. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/magnon_band.rst +0 -0
  138. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/multibinit.rst +0 -0
  139. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/openmx.rst +0 -0
  140. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/orbital_contribution.md +0 -0
  141. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/output.rst +0 -0
  142. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/parameters.rst +0 -0
  143. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/references.rst +0 -0
  144. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/roadmap.md +0 -0
  145. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/rotate_and_merge.rst +0 -0
  146. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/siesta.rst +0 -0
  147. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/spin_model_assets/canting_DMI.png +0 -0
  148. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/spin_model_assets/tmulti5_2.png +0 -0
  149. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/symmetry.md +0 -0
  150. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/tutorial.rst +0 -0
  151. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/docs/src/wannier.rst +0 -0
  152. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/Fe.1.psml +0 -0
  153. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/EigenJq.txt +0 -0
  154. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange.xml +0 -0
  155. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_kpth.txt +0 -0
  156. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/exchange_magnon.png +0 -0
  157. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon.py +0 -0
  158. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.json +0 -0
  159. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_band.pdf +0 -0
  160. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_dos.png +0 -0
  161. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/magnon_dos.txt +0 -0
  162. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/mb.files +0 -0
  163. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/mb.in +0 -0
  164. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot.sh +0 -0
  165. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_dos.sh +0 -0
  166. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/Multibinit/plot_magnon_from_json_file.py +0 -0
  167. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/TB2J.pickle +0 -0
  168. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/TomASD/exchange.exch +0 -0
  169. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/TomASD/exchange.ucf +0 -0
  170. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/TB2J_results/exchange.out +0 -0
  171. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/getJ.sh +0 -0
  172. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/run.sh +0 -0
  173. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/BccFe/siesta.fdf +0 -0
  174. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/Co.1.psml +0 -0
  175. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Multibinit/exchange.xml +0 -0
  176. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Multibinit/mb.files +0 -0
  177. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Multibinit/mb.in +0 -0
  178. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/TB2J.pickle +0 -0
  179. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/TomASD/exchange.exch +0 -0
  180. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/TomASD/exchange.ucf +0 -0
  181. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Vampire/input +0 -0
  182. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Vampire/vampire.UCF +0 -0
  183. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/Vampire/vampire.mat +0 -0
  184. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/exchange.out +0 -0
  185. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/TB2J_results/summary.txt +0 -0
  186. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/getJ.sh +0 -0
  187. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/run.sh +0 -0
  188. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/Siesta/HcpCo/siesta.fdf +0 -0
  189. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/JvsR.pdf +0 -0
  190. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/exchange.xml +0 -0
  191. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/mb.files +0 -0
  192. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Multibinit/mb.in +0 -0
  193. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/TB2J.pickle +0 -0
  194. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/TomASD/exchange.exch +0 -0
  195. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/TomASD/exchange.ucf +0 -0
  196. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/input +0 -0
  197. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/vampire.UCF +0 -0
  198. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/Vampire/vampire.mat +0 -0
  199. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/assigned_basis.txt +0 -0
  200. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/exchange.out +0 -0
  201. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/TB2J_results/exchange_orb_decomposition.out +0 -0
  202. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinit.files +0 -0
  203. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinit.in +0 -0
  204. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_down.win +0 -0
  205. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_down_centres.xyz +0 -0
  206. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_down_hr.dat +0 -0
  207. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_up.win +0 -0
  208. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_up_centres.xyz +0 -0
  209. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/abinito_w90_up_hr.dat +0 -0
  210. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/get_J.sh +0 -0
  211. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/psp/Mn.GGA-PBESOL-JTH.xml +0 -0
  212. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/psp/O.GGA-PBESOL-JTH.xml +0 -0
  213. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/psp/Sr.GGA-PBESOL-JTH.xml +0 -0
  214. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/examples/abinit-w90/SrMnO3/run.sh +0 -0
  215. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/requirements.txt +0 -0
  216. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_downfold.py +0 -0
  217. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_eigen.py +0 -0
  218. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_magnon.py +0 -0
  219. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_magnon2.py +0 -0
  220. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_magnon_dos.py +0 -0
  221. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_merge.py +0 -0
  222. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_rotate.py +0 -0
  223. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/TB2J_rotateDM.py +0 -0
  224. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/abacus2J.py +0 -0
  225. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/siesta2J.py +0 -0
  226. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/scripts/wann2J.py +0 -0
  227. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/setup.cfg +0 -0
  228. {tb2j-0.9.9.8 → tb2j-0.9.9.9}/upload_to_pip.sh +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: TB2J
3
- Version: 0.9.9.8
3
+ Version: 0.9.9.9
4
4
  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
@@ -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
- myfile.write(f"{Jtensor[i,j]*2.0/J} ")
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
 
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: TB2J
3
- Version: 0.9.9.8
3
+ Version: 0.9.9.9
4
4
  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
@@ -1,7 +1,7 @@
1
1
  #!/usr/bin/env python
2
2
  from setuptools import find_packages, setup
3
3
 
4
- __version__ = "0.9.9.8"
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
 
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- __version__ = "0.9.9.8"
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