dptb 1.0.0__py3-none-any.whl

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 (398) hide show
  1. dptb/__init__.py +2 -0
  2. dptb/__main__.py +5 -0
  3. dptb/data/AtomicData.py +1038 -0
  4. dptb/data/AtomicDataDict.py +233 -0
  5. dptb/data/__init__.py +49 -0
  6. dptb/data/_keys.py +129 -0
  7. dptb/data/build.py +238 -0
  8. dptb/data/dataloader.py +163 -0
  9. dptb/data/dataset/__init__.py +23 -0
  10. dptb/data/dataset/_abacus_dataset.py +109 -0
  11. dptb/data/dataset/_abacus_dataset_mem.py +109 -0
  12. dptb/data/dataset/_ase_dataset.py +238 -0
  13. dptb/data/dataset/_base_datasets.py +667 -0
  14. dptb/data/dataset/_deeph_dataset.py +247 -0
  15. dptb/data/dataset/_default_dataset.py +475 -0
  16. dptb/data/dataset/_hdf5_dataset.py +171 -0
  17. dptb/data/dataset/_npz_dataset.py +143 -0
  18. dptb/data/interfaces/__init__.py +0 -0
  19. dptb/data/interfaces/abacus.py +396 -0
  20. dptb/data/interfaces/ham_to_feature.py +212 -0
  21. dptb/data/test_data.py +83 -0
  22. dptb/data/transforms.py +842 -0
  23. dptb/data/use_data.ipynb +499 -0
  24. dptb/data/util.py +4 -0
  25. dptb/entrypoints/__init__.py +5 -0
  26. dptb/entrypoints/bond.py +35 -0
  27. dptb/entrypoints/config.py +131 -0
  28. dptb/entrypoints/data.py +138 -0
  29. dptb/entrypoints/main.py +391 -0
  30. dptb/entrypoints/nrl2json.py +23 -0
  31. dptb/entrypoints/pth2json.py +46 -0
  32. dptb/entrypoints/run.py +77 -0
  33. dptb/entrypoints/test.py +108 -0
  34. dptb/entrypoints/train.py +229 -0
  35. dptb/negf/__init__.py +1 -0
  36. dptb/negf/areshkin_pole_sum.py +400 -0
  37. dptb/negf/density.py +228 -0
  38. dptb/negf/device_property.py +488 -0
  39. dptb/negf/field.py +0 -0
  40. dptb/negf/lead_property.py +145 -0
  41. dptb/negf/negf_hamiltonian_init.py +258 -0
  42. dptb/negf/negf_utils.py +740 -0
  43. dptb/negf/ozaki_res_cal.py +43 -0
  44. dptb/negf/poisson.py +111 -0
  45. dptb/negf/recursive_green_cal.py +285 -0
  46. dptb/negf/scf_method.py +179 -0
  47. dptb/negf/sgf.py +433 -0
  48. dptb/negf/surface_green.py +290 -0
  49. dptb/negf/transport.py +419 -0
  50. dptb/nn/Jd.pt +0 -0
  51. dptb/nn/__init__.py +140 -0
  52. dptb/nn/base.py +469 -0
  53. dptb/nn/build.py +170 -0
  54. dptb/nn/cutoff.py +55 -0
  55. dptb/nn/deeptb.py +417 -0
  56. dptb/nn/embedding/__init__.py +29 -0
  57. dptb/nn/embedding/allegro.py +637 -0
  58. dptb/nn/embedding/baseline.py +316 -0
  59. dptb/nn/embedding/deephe3.py +99 -0
  60. dptb/nn/embedding/e3baseline.py +926 -0
  61. dptb/nn/embedding/e3baseline_local.py +1056 -0
  62. dptb/nn/embedding/e3baseline_local1.py +1056 -0
  63. dptb/nn/embedding/e3baseline_local2.py +1059 -0
  64. dptb/nn/embedding/e3baseline_local3.py +826 -0
  65. dptb/nn/embedding/e3baseline_local4.py +829 -0
  66. dptb/nn/embedding/e3baseline_local5.py +1096 -0
  67. dptb/nn/embedding/e3baseline_local6.py +1176 -0
  68. dptb/nn/embedding/e3baseline_nonlocal.py +1177 -0
  69. dptb/nn/embedding/emb.py +28 -0
  70. dptb/nn/embedding/from_deephe3/__init__.py +0 -0
  71. dptb/nn/embedding/from_deephe3/deephe3.py +469 -0
  72. dptb/nn/embedding/from_deephe3/e3module.py +372 -0
  73. dptb/nn/embedding/identity.py +24 -0
  74. dptb/nn/embedding/mpnn.py +316 -0
  75. dptb/nn/embedding/se2.py +206 -0
  76. dptb/nn/energy.py +78 -0
  77. dptb/nn/graph_mixin.py +119 -0
  78. dptb/nn/hamiltonian.py +426 -0
  79. dptb/nn/hr2hk.py +182 -0
  80. dptb/nn/nnsk.py +926 -0
  81. dptb/nn/norm.py +688 -0
  82. dptb/nn/radial_basis.py +140 -0
  83. dptb/nn/rescale.py +526 -0
  84. dptb/nn/sktb/__init__.py +11 -0
  85. dptb/nn/sktb/bondlengthDB.py +56 -0
  86. dptb/nn/sktb/hopping.py +221 -0
  87. dptb/nn/sktb/onsite.py +154 -0
  88. dptb/nn/sktb/onsiteDB.py +545 -0
  89. dptb/nn/sktb/soc.py +117 -0
  90. dptb/nn/sktb/socDB.py +550 -0
  91. dptb/nn/sktb/socbasic.py +225 -0
  92. dptb/nn/tensor_product.py +223 -0
  93. dptb/nn/type_encode/__init__.py +5 -0
  94. dptb/nn/type_encode/one_hot.py +32 -0
  95. dptb/nn/type_encode/type_embedding.py +3 -0
  96. dptb/nnops/__init__.py +0 -0
  97. dptb/nnops/base_tester.py +123 -0
  98. dptb/nnops/base_trainer.py +89 -0
  99. dptb/nnops/loss.py +725 -0
  100. dptb/nnops/tester.py +77 -0
  101. dptb/nnops/trainer.py +213 -0
  102. dptb/nnops/use_e3baseline.ipynb +108 -0
  103. dptb/plugins/__init__.py +0 -0
  104. dptb/plugins/base_plugin.py +70 -0
  105. dptb/plugins/monitor.py +143 -0
  106. dptb/plugins/saver.py +174 -0
  107. dptb/plugins/train_logger.py +114 -0
  108. dptb/postprocess/NEGF.py +324 -0
  109. dptb/postprocess/__init__.py +0 -0
  110. dptb/postprocess/bandstructure/__init__.py +0 -0
  111. dptb/postprocess/bandstructure/band.py +381 -0
  112. dptb/postprocess/bandstructure/dos.py +238 -0
  113. dptb/postprocess/bandstructure/fermisurface.py +277 -0
  114. dptb/postprocess/bandstructure/ifermi_api.py +231 -0
  115. dptb/postprocess/tbtrans_init.py +664 -0
  116. dptb/postprocess/totbplas.py +326 -0
  117. dptb/postprocess/write_skparam.py +75 -0
  118. dptb/postprocess/write_tbplus.py +42 -0
  119. dptb/tests/__init__.py +0 -0
  120. dptb/tests/data/Sn/soc/ckpt_nsoc/nnsk.ep100.pth +0 -0
  121. dptb/tests/data/Sn/soc/ckpt_nsoc/v1ckpt_c6.0w0.1.json +87 -0
  122. dptb/tests/data/Sn/soc/ckpt_nsoc/v2ckpt.json +120 -0
  123. dptb/tests/data/Sn/soc/ckpt_soc/nnsk.ep100.pth +0 -0
  124. dptb/tests/data/Sn/soc/ckpt_soc/v1ckpt_c6.0w0.1.json +92 -0
  125. dptb/tests/data/Sn/soc/ckpt_soc/v2ckpt.json +133 -0
  126. dptb/tests/data/Sn/soc/dataset/Sn.vasp +10 -0
  127. dptb/tests/data/Sn/soc/dataset/set.0/eigenvalues.npy +0 -0
  128. dptb/tests/data/Sn/soc/dataset/set.0/info.json +17 -0
  129. dptb/tests/data/Sn/soc/dataset/set.0/kpoints.npy +0 -0
  130. dptb/tests/data/Sn/soc/dataset/set.0/xdat.traj +0 -0
  131. dptb/tests/data/Sn/soc/input/input_soc.json +63 -0
  132. dptb/tests/data/Sn/soc/input/input_soc_fz.json +63 -0
  133. dptb/tests/data/collect_config.json +5 -0
  134. dptb/tests/data/fake_dataset/frame.0/fake.data +0 -0
  135. dptb/tests/data/fake_dataset/frame.1/fake.data +0 -0
  136. dptb/tests/data/fake_dataset/frame.2/fake.data +0 -0
  137. dptb/tests/data/fake_dataset/frame.3/fake.data +0 -0
  138. dptb/tests/data/fake_dataset/frame.4/fake.data +0 -0
  139. dptb/tests/data/fake_dataset/frame.5/fake.data +0 -0
  140. dptb/tests/data/fake_dataset/frame.6/fake.data +0 -0
  141. dptb/tests/data/fake_dataset_split/set.0/frame.0/atomic_numbers.dat +0 -0
  142. dptb/tests/data/fake_dataset_split/set.0/frame.0/cell.dat +0 -0
  143. dptb/tests/data/fake_dataset_split/set.0/frame.0/positions.dat +0 -0
  144. dptb/tests/data/fake_dataset_split/set.0/frame.1/atomic_numbers.dat +0 -0
  145. dptb/tests/data/fake_dataset_split/set.0/frame.1/cell.dat +0 -0
  146. dptb/tests/data/fake_dataset_split/set.0/frame.1/positions.dat +0 -0
  147. dptb/tests/data/fake_dataset_split/set.1/frame.0/atomic_numbers.dat +0 -0
  148. dptb/tests/data/fake_dataset_split/set.1/frame.0/cell.dat +0 -0
  149. dptb/tests/data/fake_dataset_split/set.1/frame.0/positions.dat +0 -0
  150. dptb/tests/data/hBN/dataset/kpath.0/eigenvalues.npy +0 -0
  151. dptb/tests/data/hBN/dataset/kpath.0/info.json +17 -0
  152. dptb/tests/data/hBN/dataset/kpath.0/kpoints.npy +0 -0
  153. dptb/tests/data/hBN/dataset/kpath.0/xdat.traj +0 -0
  154. dptb/tests/data/hBN/dataset/struct.vasp +10 -0
  155. dptb/tests/data/hBN/hBN.vasp +10 -0
  156. dptb/tests/data/json_model/AlAs.vasp +10 -0
  157. dptb/tests/data/json_model/AlAs_v1_nnsk_b5.200_c4.200_w0.200.json +162 -0
  158. dptb/tests/data/json_model/AlAs_v2ckpt.json +197 -0
  159. dptb/tests/data/json_model/Si_nrl.json +181 -0
  160. dptb/tests/data/json_model/Si_spd.par +104 -0
  161. dptb/tests/data/json_model/Si_v1_nnsk_b2.600_c2.600_w0.300.json +88 -0
  162. dptb/tests/data/json_model/Si_v2ckpt.json +120 -0
  163. dptb/tests/data/json_model/silicon.vasp +10 -0
  164. dptb/tests/data/silicon_1nn/nnsk.ep500.pth +0 -0
  165. dptb/tests/data/silicon_1nn/silicon.vasp +10 -0
  166. dptb/tests/data/split_config.json +8 -0
  167. dptb/tests/data/test_sktb/dataset/kpath_spk.0/eigenvalues.npy +0 -0
  168. dptb/tests/data/test_sktb/dataset/kpath_spk.0/info.json +17 -0
  169. dptb/tests/data/test_sktb/dataset/kpath_spk.0/kpoints.npy +0 -0
  170. dptb/tests/data/test_sktb/dataset/kpath_spk.0/xdat.traj +0 -0
  171. dptb/tests/data/test_sktb/dataset/kpathmd25.0/eigenvalues.npy +0 -0
  172. dptb/tests/data/test_sktb/dataset/kpathmd25.0/info.json +17 -0
  173. dptb/tests/data/test_sktb/dataset/kpathmd25.0/kpoints.npy +0 -0
  174. dptb/tests/data/test_sktb/dataset/kpathmd25.0/struct.vasp +16 -0
  175. dptb/tests/data/test_sktb/dataset/kpathmd25.0/xdat.traj +0 -0
  176. dptb/tests/data/test_sktb/input/input_dptb.json +54 -0
  177. dptb/tests/data/test_sktb/input/input_initv1json.json +43 -0
  178. dptb/tests/data/test_sktb/input/input_md.json +42 -0
  179. dptb/tests/data/test_sktb/input/input_nrl.json +71 -0
  180. dptb/tests/data/test_sktb/input/input_nrl_fz.json +71 -0
  181. dptb/tests/data/test_sktb/input/input_push_rs.json +42 -0
  182. dptb/tests/data/test_sktb/input/input_push_w.json +42 -0
  183. dptb/tests/data/test_sktb/input/input_strain_polar.json +41 -0
  184. dptb/tests/data/test_sktb/input/input_valence.json +42 -0
  185. dptb/tests/data/v1/HSintgrl.pickle +0 -0
  186. dptb/tests/data/v1/bandinfo.json +9 -0
  187. dptb/tests/data/v1/hBN/checkpoint/.gitkeep +0 -0
  188. dptb/tests/data/v1/hBN/checkpoint/best_dptb.pth +0 -0
  189. dptb/tests/data/v1/hBN/checkpoint/best_nnsk.pth +0 -0
  190. dptb/tests/data/v1/hBN/checkpoint/modity.ipynb +93 -0
  191. dptb/tests/data/v1/hBN/data/prepare_dat.py +40 -0
  192. dptb/tests/data/v1/hBN/data/set.0/bandinfo.json +9 -0
  193. dptb/tests/data/v1/hBN/data/set.0/eigenvalues.dat +314 -0
  194. dptb/tests/data/v1/hBN/data/set.0/eigs.npy +0 -0
  195. dptb/tests/data/v1/hBN/data/set.0/kpoints.dat +12 -0
  196. dptb/tests/data/v1/hBN/data/set.0/kpoints.npy +0 -0
  197. dptb/tests/data/v1/hBN/data/set.0/struct.vasp +10 -0
  198. dptb/tests/data/v1/hBN/data/set.0/xdat.traj +0 -0
  199. dptb/tests/data/v1/hBN/hBN.vasp +10 -0
  200. dptb/tests/data/v1/hBN/train_config.json +129 -0
  201. dptb/tests/data/v1/hBN_HK.pickle +0 -0
  202. dptb/tests/data/v1/hBN_SK.pickle +0 -0
  203. dptb/tests/data/v1/hbn_dptb_skfile.pb +0 -0
  204. dptb/tests/data/v1/hbn_nnsk.pb +0 -0
  205. dptb/tests/data/v1/hbn_nnsk_onsite.pb +0 -0
  206. dptb/tests/data/v1/input.json +64 -0
  207. dptb/tests/data/v1/input_dptb.json +65 -0
  208. dptb/tests/data/v1/input_dptb_test.json +49 -0
  209. dptb/tests/data/v1/input_nnsk.json +64 -0
  210. dptb/tests/data/v1/input_nnsk_d.json +66 -0
  211. dptb/tests/data/v1/input_nnsk_test.json +49 -0
  212. dptb/tests/data/v1/nrl/Cu.par +104 -0
  213. dptb/tests/data/v1/nrl/Si_sp.par +104 -0
  214. dptb/tests/data/v1/nrl/Si_spd.par +104 -0
  215. dptb/tests/data/v1/nrl/band_jsonckpt.json +50 -0
  216. dptb/tests/data/v1/nrl/band_pthckpt.json +21 -0
  217. dptb/tests/data/v1/nrl/input_Cu.json +62 -0
  218. dptb/tests/data/v1/nrl/input_Cu_auto.json +64 -0
  219. dptb/tests/data/v1/nrl/input_Si_sp.json +61 -0
  220. dptb/tests/data/v1/nrl/input_Si_spd.json +62 -0
  221. dptb/tests/data/v1/nrl/input_nrl.json +61 -0
  222. dptb/tests/data/v1/nrl/input_nrl_test.json +45 -0
  223. dptb/tests/data/v1/nrl/nrl_Cu_ckpt.json +146 -0
  224. dptb/tests/data/v1/nrl/nrl_Si_sp_ckpt.json +68 -0
  225. dptb/tests/data/v1/nrl/nrl_Si_spd_ckpt.json +146 -0
  226. dptb/tests/data/v1/post_dptb.json +11 -0
  227. dptb/tests/data/v1/post_nnsk.json +11 -0
  228. dptb/tests/data/v1/test_negf/lead_R.nc +0 -0
  229. dptb/tests/data/v1/test_negf/test_negf_hamiltonian/run_input.json +151 -0
  230. dptb/tests/data/v1/test_negf/test_negf_run/chain.vasp +20 -0
  231. dptb/tests/data/v1/test_negf/test_negf_run/graphene.xyz +50 -0
  232. dptb/tests/data/v1/test_negf/test_negf_run/negf_chain.json +78 -0
  233. dptb/tests/data/v1/test_negf/test_negf_run/negf_graphene.json +80 -0
  234. dptb/tests/data/v1/test_negf/test_negf_run/nnsk_C.json +9 -0
  235. dptb/tests/data/v1/test_negf/test_negf_run/out_negf/out_negf_results/.gitkeep +0 -0
  236. dptb/tests/data/v1/test_tbtrans/best_nnsk_b3.600_c3.600_w0.300.json +122 -0
  237. dptb/tests/data/v1/test_tbtrans/negf_tbtrans.json +90 -0
  238. dptb/tests/data/v1/test_tbtrans/test_hBN_zigzag_struct.xyz +22 -0
  239. dptb/tests/data/v1/wan/Rlatt.npy +0 -0
  240. dptb/tests/data/v1/wan/hop_bondwise.npy +0 -0
  241. dptb/tests/data/v1/wan/hopps.npy +0 -0
  242. dptb/tests/data/v1/wan/input_wan.json +59 -0
  243. dptb/tests/data/v1/wan/silicon.vasp +10 -0
  244. dptb/tests/data/v1/wan/wannier90_hr.dat +54909 -0
  245. dptb/tests/test_HoppingFormula.py +193 -0
  246. dptb/tests/test_SKHamiltonian.py +255 -0
  247. dptb/tests/test_bond_cmd.py +104 -0
  248. dptb/tests/test_bondlength.py +16 -0
  249. dptb/tests/test_bondmapper.py +231 -0
  250. dptb/tests/test_build_dataset.py +67 -0
  251. dptb/tests/test_build_model.py +196 -0
  252. dptb/tests/test_data_collect.py +22 -0
  253. dptb/tests/test_data_split.py +37 -0
  254. dptb/tests/test_dataloader_batch.py +253 -0
  255. dptb/tests/test_default_dataset.py +125 -0
  256. dptb/tests/test_formatline.py +49 -0
  257. dptb/tests/test_from_v1json.py +173 -0
  258. dptb/tests/test_from_v2json.py +123 -0
  259. dptb/tests/test_genconfig.py +125 -0
  260. dptb/tests/test_hamilloss_analysis.py +59 -0
  261. dptb/tests/test_multi_batch.py +183 -0
  262. dptb/tests/test_nnsk.py +254 -0
  263. dptb/tests/test_nrl.py +128 -0
  264. dptb/tests/test_onsiteformula.py +28 -0
  265. dptb/tests/test_orbitalmapper.py +495 -0
  266. dptb/tests/test_sktb.py +249 -0
  267. dptb/tests/test_soc.py +203 -0
  268. dptb/tests/test_socDB.py +43 -0
  269. dptb/tests/test_socbasic.py +160 -0
  270. dptb/tests/test_socformula.py +38 -0
  271. dptb/tests/test_tbplas.py +58 -0
  272. dptb/tests/test_tojson.py +175 -0
  273. dptb/tests/test_trainer.py +170 -0
  274. dptb/tests/test_typemapper.py +99 -0
  275. dptb/utils/__init__.py +1 -0
  276. dptb/utils/argcheck.py +1356 -0
  277. dptb/utils/auto_init.py +314 -0
  278. dptb/utils/band.py +118 -0
  279. dptb/utils/batch_ops.py +31 -0
  280. dptb/utils/config.py +392 -0
  281. dptb/utils/config_check.py +95 -0
  282. dptb/utils/config_e3.py +2 -0
  283. dptb/utils/config_sk.py +134 -0
  284. dptb/utils/config_skenv.py +139 -0
  285. dptb/utils/constants.py +87 -0
  286. dptb/utils/gen_doc_rst.py +72 -0
  287. dptb/utils/index_mapping.py +476 -0
  288. dptb/utils/loggers.py +114 -0
  289. dptb/utils/make_kpoints.py +394 -0
  290. dptb/utils/multiprocessing.py +24 -0
  291. dptb/utils/read_NRL_tojson.py +291 -0
  292. dptb/utils/register.py +41 -0
  293. dptb/utils/regressor.py +82 -0
  294. dptb/utils/savenload.py +376 -0
  295. dptb/utils/tools.py +779 -0
  296. dptb/utils/torch_geometric/README.md +10 -0
  297. dptb/utils/torch_geometric/__init__.py +5 -0
  298. dptb/utils/torch_geometric/batch.py +273 -0
  299. dptb/utils/torch_geometric/data.py +441 -0
  300. dptb/utils/torch_geometric/dataset.py +283 -0
  301. dptb/utils/torch_geometric/utils.py +55 -0
  302. dptb/v1/dataprocess/__init__.py +2 -0
  303. dptb/v1/dataprocess/datareader.py +100 -0
  304. dptb/v1/dataprocess/process_wannier.py +266 -0
  305. dptb/v1/dataprocess/processor.py +331 -0
  306. dptb/v1/hamiltonian/__init__.py +2 -0
  307. dptb/v1/hamiltonian/hamil_eig_sk_crt.py +422 -0
  308. dptb/v1/hamiltonian/speed.ipynb +516 -0
  309. dptb/v1/hamiltonian/transform_se3.py +149 -0
  310. dptb/v1/hamiltonian/transform_sk.py +259 -0
  311. dptb/v1/hamiltonian/transform_sk_speed.py +127 -0
  312. dptb/v1/init_data.py +108 -0
  313. dptb/v1/init_dptb.py +320 -0
  314. dptb/v1/init_nnsk.py +361 -0
  315. dptb/v1/nnet/__init__.py +0 -0
  316. dptb/v1/nnet/mlp.py +74 -0
  317. dptb/v1/nnet/nntb.py +287 -0
  318. dptb/v1/nnet/resnet.py +75 -0
  319. dptb/v1/nnet/tb_net.py +149 -0
  320. dptb/v1/nnops/NN2HRK.py +278 -0
  321. dptb/v1/nnops/apihost.py +119 -0
  322. dptb/v1/nnops/loss.py +176 -0
  323. dptb/v1/nnops/nnapi.py +241 -0
  324. dptb/v1/nnops/tester_dptb.py +192 -0
  325. dptb/v1/nnops/tester_nnsk.py +194 -0
  326. dptb/v1/nnops/train_dptb.py +324 -0
  327. dptb/v1/nnops/train_nnsk.py +288 -0
  328. dptb/v1/nnops/trainloss.py +269 -0
  329. dptb/v1/nnsktb/__init__.py +0 -0
  330. dptb/v1/nnsktb/bondlengthDB.py +36 -0
  331. dptb/v1/nnsktb/formula.py +187 -0
  332. dptb/v1/nnsktb/init_from_model.py +268 -0
  333. dptb/v1/nnsktb/integralFunc.py +115 -0
  334. dptb/v1/nnsktb/loadparas.py +107 -0
  335. dptb/v1/nnsktb/onsiteDB.py +545 -0
  336. dptb/v1/nnsktb/onsiteDB_Hartree.py +545 -0
  337. dptb/v1/nnsktb/onsiteDB_eV.py +545 -0
  338. dptb/v1/nnsktb/onsiteFunc.py +149 -0
  339. dptb/v1/nnsktb/onsite_formula.py +98 -0
  340. dptb/v1/nnsktb/skintTypes.py +279 -0
  341. dptb/v1/nnsktb/sknet.py +216 -0
  342. dptb/v1/nnsktb/socDB.py +550 -0
  343. dptb/v1/nnsktb/socFunc.py +78 -0
  344. dptb/v1/sktb/__init__.py +0 -0
  345. dptb/v1/sktb/skIntegrals.py +40 -0
  346. dptb/v1/sktb/skParam.py +185 -0
  347. dptb/v1/sktb/struct_skhs.py +116 -0
  348. dptb/v1/structure/__init__.py +0 -0
  349. dptb/v1/structure/abstract_stracture.py +33 -0
  350. dptb/v1/structure/device.py +70 -0
  351. dptb/v1/structure/lead.py +77 -0
  352. dptb/v1/structure/structure.py +500 -0
  353. dptb/v1/v1test/_test_API_dptb_nnsk.py +76 -0
  354. dptb/v1/v1test/_test_API_dptb_skfile.py +73 -0
  355. dptb/v1/v1test/_test_API_nnsk.py +59 -0
  356. dptb/v1/v1test/_test_NN2HRK.py +470 -0
  357. dptb/v1/v1test/_test_all.py +290 -0
  358. dptb/v1/v1test/_test_apihost.py +129 -0
  359. dptb/v1/v1test/_test_get_netconfig.py +57 -0
  360. dptb/v1/v1test/_test_hamil_eig_sk_crt.py +425 -0
  361. dptb/v1/v1test/_test_hamil_eig_sk_skfiles.py +364 -0
  362. dptb/v1/v1test/_test_index_map.py +65 -0
  363. dptb/v1/v1test/_test_integralFunc.py +231 -0
  364. dptb/v1/v1test/_test_make_kpoints.py +69 -0
  365. dptb/v1/v1test/_test_negf_density_Ozaki.py +104 -0
  366. dptb/v1/v1test/_test_negf_device_property.py +188 -0
  367. dptb/v1/v1test/_test_negf_negf_hamiltonian_init.py +129 -0
  368. dptb/v1/v1test/_test_negf_ozaki_res_cal.py +13 -0
  369. dptb/v1/v1test/_test_negf_recursive_gf_cal.py +225 -0
  370. dptb/v1/v1test/_test_negf_run.py +91 -0
  371. dptb/v1/v1test/_test_nntb.py +193 -0
  372. dptb/v1/v1test/_test_onsiteDB.py +43 -0
  373. dptb/v1/v1test/_test_onsiteFunc.py +194 -0
  374. dptb/v1/v1test/_test_onsite_formula.py +44 -0
  375. dptb/v1/v1test/_test_process_wannier.py +86 -0
  376. dptb/v1/v1test/_test_processor.py +378 -0
  377. dptb/v1/v1test/_test_readdata.py +73 -0
  378. dptb/v1/v1test/_test_skIntegrals.py +34 -0
  379. dptb/v1/v1test/_test_skParam.py +73 -0
  380. dptb/v1/v1test/_test_skformula.py +68 -0
  381. dptb/v1/v1test/_test_skintTypes.py +277 -0
  382. dptb/v1/v1test/_test_sknet.py +173 -0
  383. dptb/v1/v1test/_test_socDB.py +43 -0
  384. dptb/v1/v1test/_test_socFunc.py +41 -0
  385. dptb/v1/v1test/_test_socmat.py +160 -0
  386. dptb/v1/v1test/_test_struct_skhs.py +83 -0
  387. dptb/v1/v1test/_test_structure.py +212 -0
  388. dptb/v1/v1test/_test_tbnet_emb.py +51 -0
  389. dptb/v1/v1test/_test_tbnet_hoppings.py +83 -0
  390. dptb/v1/v1test/_test_tbnet_onsite.py +77 -0
  391. dptb/v1/v1test/_test_transform_sk.py +225 -0
  392. dptb/v1/v1test/input.json +64 -0
  393. dptb/version.py +62 -0
  394. dptb-1.0.0.dist-info/LICENSE +165 -0
  395. dptb-1.0.0.dist-info/METADATA +70 -0
  396. dptb-1.0.0.dist-info/RECORD +398 -0
  397. dptb-1.0.0.dist-info/WHEEL +4 -0
  398. dptb-1.0.0.dist-info/entry_points.txt +3 -0
dptb/__init__.py ADDED
@@ -0,0 +1,2 @@
1
+ from dptb.version import get_version as _get_version
2
+ __version__ = _get_version()
dptb/__main__.py ADDED
@@ -0,0 +1,5 @@
1
+ from dptb.entrypoints.main import main
2
+
3
+
4
+ if __name__ == '__main__':
5
+ main()