pyscf 2.7.0__py3-none-macosx_11_0_arm64.whl → 2.8.0__py3-none-macosx_11_0_arm64.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 (213) hide show
  1. pyscf/__init__.py +1 -1
  2. pyscf/ao2mo/__init__.py +13 -2
  3. pyscf/ao2mo/_ao2mo.py +10 -1
  4. pyscf/ao2mo/incore.py +3 -0
  5. pyscf/ao2mo/nrr_outcore.py +2 -2
  6. pyscf/ao2mo/outcore.py +3 -3
  7. pyscf/ao2mo/r_outcore.py +2 -2
  8. pyscf/cc/ccsd.py +13 -5
  9. pyscf/cc/ccsd_rdm.py +6 -1
  10. pyscf/cc/gccsd.py +2 -2
  11. pyscf/cc/uccsd.py +6 -6
  12. pyscf/cc/uccsd_rdm.py +2 -2
  13. pyscf/df/addons.py +2 -2
  14. pyscf/df/autoaux.py +4 -0
  15. pyscf/df/df_jk.py +27 -25
  16. pyscf/df/grad/rhf.py +31 -1
  17. pyscf/df/incore.py +1 -1
  18. pyscf/df/outcore.py +6 -6
  19. pyscf/dft/gks.py +25 -21
  20. pyscf/dft/libxc.py +30 -10
  21. pyscf/dft/numint.py +33 -16
  22. pyscf/dft/radi.py +9 -2
  23. pyscf/dft/rks.py +28 -24
  24. pyscf/dft/roks.py +7 -1
  25. pyscf/dft/uks.py +34 -25
  26. pyscf/fci/direct_spin1.py +0 -1
  27. pyscf/grad/ccsd.py +3 -7
  28. pyscf/grad/ccsd_slow.py +2 -3
  29. pyscf/grad/mp2.py +12 -3
  30. pyscf/grad/uccsd.py +3 -7
  31. pyscf/grad/ump2.py +2 -4
  32. pyscf/gto/basis/__init__.py +10 -4
  33. pyscf/gto/basis/def2-mtzvp.dat +4719 -0
  34. pyscf/gto/basis/def2-mtzvpp.dat +4739 -0
  35. pyscf/gto/basis/dyall-basis/__init__.py +0 -0
  36. pyscf/gto/basis/dyall-basis/dyall_2zp.py +6492 -0
  37. pyscf/gto/basis/dyall-basis/dyall_3zp.py +8343 -0
  38. pyscf/gto/basis/dyall-basis/dyall_4zp.py +10055 -0
  39. pyscf/gto/basis/dyall-basis/dyall_aae2z.py +1818 -0
  40. pyscf/gto/basis/dyall-basis/dyall_aae3z.py +2521 -0
  41. pyscf/gto/basis/dyall-basis/dyall_aae4z.py +3351 -0
  42. pyscf/gto/basis/dyall-basis/dyall_acv2z.py +1790 -0
  43. pyscf/gto/basis/dyall-basis/dyall_acv3z.py +2417 -0
  44. pyscf/gto/basis/dyall-basis/dyall_acv4z.py +3085 -0
  45. pyscf/gto/basis/dyall-basis/dyall_ae2z.py +6619 -0
  46. pyscf/gto/basis/dyall-basis/dyall_ae3z.py +9027 -0
  47. pyscf/gto/basis/dyall-basis/dyall_ae4z.py +11839 -0
  48. pyscf/gto/basis/dyall-basis/dyall_av2z.py +1742 -0
  49. pyscf/gto/basis/dyall-basis/dyall_av3z.py +2318 -0
  50. pyscf/gto/basis/dyall-basis/dyall_av4z.py +2905 -0
  51. pyscf/gto/basis/dyall-basis/dyall_cv2z.py +6558 -0
  52. pyscf/gto/basis/dyall-basis/dyall_cv3z.py +8767 -0
  53. pyscf/gto/basis/dyall-basis/dyall_cv4z.py +11098 -0
  54. pyscf/gto/basis/dyall-basis/dyall_v2z.py +6472 -0
  55. pyscf/gto/basis/dyall-basis/dyall_v3z.py +8539 -0
  56. pyscf/gto/basis/dyall-basis/dyall_v4z.py +10658 -0
  57. pyscf/gto/basis/ma-def2-qzvp.dat +5959 -0
  58. pyscf/gto/basis/ma-def2-qzvpp.dat +6195 -0
  59. pyscf/gto/basis/ma-def2-svp.dat +3504 -0
  60. pyscf/gto/basis/ma-def2-svpp.dat +3504 -0
  61. pyscf/gto/basis/ma-def2-tzvp.dat +4347 -0
  62. pyscf/gto/basis/ma-def2-tzvpp.dat +4549 -0
  63. pyscf/gto/basis/parse_cp2k.py +8 -7
  64. pyscf/gto/basis/parse_nwchem.py +25 -10
  65. pyscf/gto/eval_gto.py +1 -1
  66. pyscf/gto/ft_ao.py +6 -6
  67. pyscf/gto/mole.py +25 -28
  68. pyscf/gto/moleintor.py +1 -1
  69. pyscf/gw/rpa.py +133 -244
  70. pyscf/gw/urpa.py +79 -130
  71. pyscf/lib/CMakeLists.txt +6 -2
  72. pyscf/lib/config.h +0 -1
  73. pyscf/lib/config.h.in +0 -1
  74. pyscf/lib/deps/include/xc.h +28 -18
  75. pyscf/lib/deps/include/xc_funcs.h +50 -2
  76. pyscf/lib/deps/include/xc_version.h +3 -3
  77. pyscf/lib/deps/lib/libcint.6.dylib +0 -0
  78. pyscf/lib/deps/lib/{libxc.12.dylib → libxc.15.dylib} +0 -0
  79. pyscf/lib/deps/lib/libxcfun.2.dylib +0 -0
  80. pyscf/lib/dft/libxc_itrf.c +6 -6
  81. pyscf/lib/dft/nr_numint_sparse.c +3 -3
  82. pyscf/lib/diis.py +1 -1
  83. pyscf/lib/exceptions.py +3 -0
  84. pyscf/lib/libagf2.dylib +0 -0
  85. pyscf/lib/libao2mo.dylib +0 -0
  86. pyscf/lib/libcc.dylib +0 -0
  87. pyscf/lib/libcgto.dylib +0 -0
  88. pyscf/lib/libcvhf.dylib +0 -0
  89. pyscf/lib/libdft.dylib +0 -0
  90. pyscf/lib/libfci.dylib +0 -0
  91. pyscf/lib/libmcscf.dylib +0 -0
  92. pyscf/lib/libmp.dylib +0 -0
  93. pyscf/lib/libnp_helper.dylib +0 -0
  94. pyscf/lib/libpbc.dylib +0 -0
  95. pyscf/lib/libri.dylib +0 -0
  96. pyscf/lib/libxc_itrf.dylib +0 -0
  97. pyscf/lib/libxcfun_itrf.dylib +0 -0
  98. pyscf/lib/linalg_helper.py +5 -6
  99. pyscf/lib/logger.py +2 -1
  100. pyscf/lib/mcscf/fci_contract.c +8 -1
  101. pyscf/lib/misc.py +16 -8
  102. pyscf/lib/mp/CMakeLists.txt +22 -0
  103. pyscf/lib/mp/mp2.c +518 -0
  104. pyscf/lib/mp/mp2.h +44 -0
  105. pyscf/lib/np_helper/CMakeLists.txt +1 -1
  106. pyscf/lib/np_helper/imatcopy.c +360 -0
  107. pyscf/lib/np_helper/np_helper.c +94 -0
  108. pyscf/lib/np_helper/np_helper.h +26 -0
  109. pyscf/lib/numpy_helper.py +194 -10
  110. pyscf/lib/pbc/nr_direct.c +2 -7
  111. pyscf/lib/vhf/fblas.h +3 -0
  112. pyscf/lib/vhf/nr_sr_vhf.c +8 -12
  113. pyscf/lib/vhf/rkb_screen.c +139 -0
  114. pyscf/mcscf/casci.py +5 -1
  115. pyscf/mcscf/chkfile.py +2 -3
  116. pyscf/mcscf/mc1step.py +10 -6
  117. pyscf/mcscf/umc1step.py +5 -3
  118. pyscf/mp/__init__.py +1 -0
  119. pyscf/mp/dfmp2.py +498 -59
  120. pyscf/mp/dfmp2_native.py +11 -1
  121. pyscf/mp/dfmp2_slow.py +133 -0
  122. pyscf/mp/dfump2.py +672 -0
  123. pyscf/mp/dfump2_native.py +9 -0
  124. pyscf/mp/dfump2_slow.py +161 -0
  125. pyscf/mp/gmp2.py +6 -47
  126. pyscf/mp/mp2.py +19 -5
  127. pyscf/mp/ump2.py +23 -18
  128. pyscf/pbc/df/aft.py +6 -7
  129. pyscf/pbc/df/df.py +1 -1
  130. pyscf/pbc/df/df_jk.py +4 -1
  131. pyscf/pbc/df/fft.py +3 -3
  132. pyscf/pbc/df/fft_jk.py +7 -7
  133. pyscf/pbc/df/incore.py +1 -1
  134. pyscf/pbc/df/mdf_jk.py +2 -1
  135. pyscf/pbc/df/outcore.py +10 -10
  136. pyscf/pbc/df/rsdf_builder.py +2 -2
  137. pyscf/pbc/df/rsdf_helper.py +5 -5
  138. pyscf/pbc/df/rsdf_jk.py +2 -1
  139. pyscf/pbc/dft/gen_grid.py +3 -2
  140. pyscf/pbc/dft/gks.py +14 -3
  141. pyscf/pbc/dft/kgks.py +15 -4
  142. pyscf/pbc/dft/krks.py +28 -10
  143. pyscf/pbc/dft/krks_ksymm.py +21 -9
  144. pyscf/pbc/dft/krkspu.py +1 -30
  145. pyscf/pbc/dft/krkspu_ksymm.py +0 -30
  146. pyscf/pbc/dft/kuks.py +30 -13
  147. pyscf/pbc/dft/kuks_ksymm.py +22 -10
  148. pyscf/pbc/dft/kukspu.py +0 -27
  149. pyscf/pbc/dft/kukspu_ksymm.py +0 -30
  150. pyscf/pbc/dft/multigrid/multigrid.py +17 -7
  151. pyscf/pbc/dft/multigrid/multigrid_pair.py +6 -1
  152. pyscf/pbc/dft/numint.py +26 -10
  153. pyscf/pbc/dft/rks.py +16 -24
  154. pyscf/pbc/dft/uks.py +21 -4
  155. pyscf/pbc/gto/_pbcintor.py +1 -0
  156. pyscf/pbc/gto/cell.py +157 -4
  157. pyscf/pbc/gto/eval_gto.py +1 -1
  158. pyscf/pbc/gto/neighborlist.py +4 -1
  159. pyscf/pbc/scf/_response_functions.py +141 -34
  160. pyscf/pbc/scf/hf.py +0 -8
  161. pyscf/pbc/scf/khf.py +32 -3
  162. pyscf/pbc/scf/khf_ksymm.py +15 -1
  163. pyscf/pbc/scf/kuhf.py +1 -1
  164. pyscf/pbc/scf/kuhf_ksymm.py +1 -1
  165. pyscf/pbc/scf/rsjk.py +1 -1
  166. pyscf/pbc/scf/stability.py +26 -14
  167. pyscf/pbc/tdscf/krhf.py +58 -56
  168. pyscf/pbc/tdscf/kuhf.py +273 -78
  169. pyscf/pbc/tdscf/rhf.py +17 -12
  170. pyscf/pbc/tdscf/uhf.py +46 -35
  171. pyscf/pbc/tools/k2gamma.py +13 -2
  172. pyscf/pbc/tools/lattice.py +3 -3
  173. pyscf/pbc/tools/pbc.py +48 -35
  174. pyscf/scf/_response_functions.py +85 -44
  175. pyscf/scf/_vhf.py +1 -0
  176. pyscf/scf/dhf.py +82 -28
  177. pyscf/scf/dispersion.py +1 -1
  178. pyscf/scf/hf.py +19 -3
  179. pyscf/scf/uhf.py +9 -3
  180. pyscf/solvent/__init__.py +2 -2
  181. pyscf/solvent/_attach_solvent.py +2 -0
  182. pyscf/solvent/cosmors.py +366 -0
  183. pyscf/solvent/pcm.py +4 -4
  184. pyscf/solvent/smd.py +5 -3
  185. pyscf/soscf/ciah.py +2 -10
  186. pyscf/soscf/newton_ah.py +4 -1
  187. pyscf/symm/geom.py +1 -5
  188. pyscf/tdscf/_lr_eig.py +554 -57
  189. pyscf/tdscf/dhf.py +58 -65
  190. pyscf/tdscf/ghf.py +63 -71
  191. pyscf/tdscf/gks.py +12 -10
  192. pyscf/tdscf/rhf.py +68 -68
  193. pyscf/tdscf/rks.py +12 -9
  194. pyscf/tdscf/uhf.py +59 -58
  195. pyscf/tdscf/uks.py +15 -13
  196. pyscf/tools/qcschema.py +265 -0
  197. pyscf/x2c/tdscf.py +37 -37
  198. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/METADATA +29 -26
  199. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/NOTICE +11 -0
  200. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/RECORD +203 -173
  201. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/WHEEL +1 -1
  202. pyscf/pbc/tdscf/kproxy.py +0 -189
  203. pyscf/pbc/tdscf/kproxy_supercell.py +0 -664
  204. pyscf/pbc/tdscf/krhf_slow.py +0 -300
  205. pyscf/pbc/tdscf/krhf_slow_gamma.py +0 -175
  206. pyscf/pbc/tdscf/krhf_slow_supercell.py +0 -250
  207. pyscf/pbc/tdscf/proxy.py +0 -39
  208. pyscf/pbc/tdscf/rhf_slow.py +0 -35
  209. pyscf/tdscf/common_slow.py +0 -799
  210. pyscf/tdscf/proxy.py +0 -258
  211. pyscf/tdscf/rhf_slow.py +0 -181
  212. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/LICENSE +0 -0
  213. {pyscf-2.7.0.dist-info → pyscf-2.8.0.dist-info}/top_level.txt +0 -0

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