gfn1-rs-python 0.4.5__tar.gz

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Files changed (129) hide show
  1. gfn1_rs_python-0.4.5/Cargo.lock +1177 -0
  2. gfn1_rs_python-0.4.5/Cargo.toml +40 -0
  3. gfn1_rs_python-0.4.5/LICENSE +674 -0
  4. gfn1_rs_python-0.4.5/PKG-INFO +303 -0
  5. gfn1_rs_python-0.4.5/README.md +283 -0
  6. gfn1_rs_python-0.4.5/THIRD_PARTY_NOTICES.md +66 -0
  7. gfn1_rs_python-0.4.5/docs/python-api.md +599 -0
  8. gfn1_rs_python-0.4.5/docs/rust-api.md +807 -0
  9. gfn1_rs_python-0.4.5/docs/scope.md +31 -0
  10. gfn1_rs_python-0.4.5/docs/sigma_hole_preset.md +70 -0
  11. gfn1_rs_python-0.4.5/examples/ammonia.xyz +6 -0
  12. gfn1_rs_python-0.4.5/examples/bromoethanol.xyz +11 -0
  13. gfn1_rs_python-0.4.5/examples/diamond.xyz +10 -0
  14. gfn1_rs_python-0.4.5/examples/diamond222.xyz +67 -0
  15. gfn1_rs_python-0.4.5/examples/dppf_pdcl2.xyz +70 -0
  16. gfn1_rs_python-0.4.5/examples/h2.engrad +22 -0
  17. gfn1_rs_python-0.4.5/examples/h2.xyz +4 -0
  18. gfn1_rs_python-0.4.5/examples/lao_kinetic_grid_check.rs +153 -0
  19. gfn1_rs_python-0.4.5/examples/mag_cpscc_check.rs +560 -0
  20. gfn1_rs_python-0.4.5/examples/magnetizability_validation.rs +178 -0
  21. gfn1_rs_python-0.4.5/examples/methane.xyz +7 -0
  22. gfn1_rs_python-0.4.5/examples/ni_co4.xyz +11 -0
  23. gfn1_rs_python-0.4.5/examples/profile_magnetic.rs +64 -0
  24. gfn1_rs_python-0.4.5/examples/profile_pbc.rs +68 -0
  25. gfn1_rs_python-0.4.5/examples/water.xyz +5 -0
  26. gfn1_rs_python-0.4.5/examples/water100.xyz +302 -0
  27. gfn1_rs_python-0.4.5/examples/water48.xyz +146 -0
  28. gfn1_rs_python-0.4.5/examples/water_opt.xyz +5 -0
  29. gfn1_rs_python-0.4.5/pyproject.toml +30 -0
  30. gfn1_rs_python-0.4.5/python/gfn1_rs/__init__.py +46 -0
  31. gfn1_rs_python-0.4.5/python/gfn1_rs/ase.py +890 -0
  32. gfn1_rs_python-0.4.5/python/gfn1_rs/native.py +63 -0
  33. gfn1_rs_python-0.4.5/python/gfn1_rs/torch_interop.py +63 -0
  34. gfn1_rs_python-0.4.5/scripts/compare_optimizations.py +253 -0
  35. gfn1_rs_python-0.4.5/scripts/gen_secondary_basis.py +481 -0
  36. gfn1_rs_python-0.4.5/scripts/optimize.py +150 -0
  37. gfn1_rs_python-0.4.5/scripts/run_mgo_kpoint_md.py +369 -0
  38. gfn1_rs_python-0.4.5/src/basis.rs +525 -0
  39. gfn1_rs_python-0.4.5/src/bin/gfn1_rs.rs +1374 -0
  40. gfn1_rs_python-0.4.5/src/constants.rs +23 -0
  41. gfn1_rs_python-0.4.5/src/coordination.rs +100 -0
  42. gfn1_rs_python-0.4.5/src/coulomb.rs +661 -0
  43. gfn1_rs_python-0.4.5/src/cphf.rs +3065 -0
  44. gfn1_rs_python-0.4.5/src/d4_reference.rs +32647 -0
  45. gfn1_rs_python-0.4.5/src/data_tables.rs +391 -0
  46. gfn1_rs_python-0.4.5/src/dispersion.rs +3802 -0
  47. gfn1_rs_python-0.4.5/src/electronic.rs +4161 -0
  48. gfn1_rs_python-0.4.5/src/error.rs +45 -0
  49. gfn1_rs_python-0.4.5/src/exchange.rs +2177 -0
  50. gfn1_rs_python-0.4.5/src/field.rs +90 -0
  51. gfn1_rs_python-0.4.5/src/gradient.rs +2356 -0
  52. gfn1_rs_python-0.4.5/src/halogen.rs +1066 -0
  53. gfn1_rs_python-0.4.5/src/hamiltonian.rs +169 -0
  54. gfn1_rs_python-0.4.5/src/hessian.rs +3348 -0
  55. gfn1_rs_python-0.4.5/src/integrals.rs +1519 -0
  56. gfn1_rs_python-0.4.5/src/integrals_second_derivatives.rs +386 -0
  57. gfn1_rs_python-0.4.5/src/integrals_third_derivatives.rs +535 -0
  58. gfn1_rs_python-0.4.5/src/lattice.rs +389 -0
  59. gfn1_rs_python-0.4.5/src/lib.rs +116 -0
  60. gfn1_rs_python-0.4.5/src/linalg.rs +352 -0
  61. gfn1_rs_python-0.4.5/src/magnetic.rs +3441 -0
  62. gfn1_rs_python-0.4.5/src/math.rs +148 -0
  63. gfn1_rs_python-0.4.5/src/model.rs +61 -0
  64. gfn1_rs_python-0.4.5/src/multipole.rs +4823 -0
  65. gfn1_rs_python-0.4.5/src/nmr.rs +897 -0
  66. gfn1_rs_python-0.4.5/src/optimizer.rs +355 -0
  67. gfn1_rs_python-0.4.5/src/pairlist.rs +701 -0
  68. gfn1_rs_python-0.4.5/src/param_deriv.rs +315 -0
  69. gfn1_rs_python-0.4.5/src/params.rs +967 -0
  70. gfn1_rs_python-0.4.5/src/pbc/bloch.rs +272 -0
  71. gfn1_rs_python-0.4.5/src/pbc/complex.rs +276 -0
  72. gfn1_rs_python-0.4.5/src/pbc/ewald.rs +485 -0
  73. gfn1_rs_python-0.4.5/src/pbc/ewald_multipole.rs +2510 -0
  74. gfn1_rs_python-0.4.5/src/pbc/gradient.rs +1053 -0
  75. gfn1_rs_python-0.4.5/src/pbc/hessian.rs +6719 -0
  76. gfn1_rs_python-0.4.5/src/pbc/kpoints.rs +151 -0
  77. gfn1_rs_python-0.4.5/src/pbc/mod.rs +160 -0
  78. gfn1_rs_python-0.4.5/src/pbc/scf.rs +1572 -0
  79. gfn1_rs_python-0.4.5/src/pbc/stress.rs +982 -0
  80. gfn1_rs_python-0.4.5/src/plus_u.rs +1046 -0
  81. gfn1_rs_python-0.4.5/src/plus_u_dudr.rs +1845 -0
  82. gfn1_rs_python-0.4.5/src/profile.rs +48 -0
  83. gfn1_rs_python-0.4.5/src/properties.rs +487 -0
  84. gfn1_rs_python-0.4.5/src/python.rs +2433 -0
  85. gfn1_rs_python-0.4.5/src/repulsion.rs +369 -0
  86. gfn1_rs_python-0.4.5/src/secondary_bases/gfn1-xtb-cc-pv5z.txt +3078 -0
  87. gfn1_rs_python-0.4.5/src/secondary_bases/gfn1-xtb-cc-pvdz.txt +1995 -0
  88. gfn1_rs_python-0.4.5/src/secondary_bases/gfn1-xtb-cc-pvqz.txt +2730 -0
  89. gfn1_rs_python-0.4.5/src/secondary_bases/gfn1-xtb-cc-pvtz.txt +2332 -0
  90. gfn1_rs_python-0.4.5/src/secondary_bases.rs +68 -0
  91. gfn1_rs_python-0.4.5/src/secondary_basis.rs +200 -0
  92. gfn1_rs_python-0.4.5/src/spin.rs +2682 -0
  93. gfn1_rs_python-0.4.5/src/sto.rs +924 -0
  94. gfn1_rs_python-0.4.5/src/system.rs +262 -0
  95. gfn1_rs_python-0.4.5/src/td.rs +4573 -0
  96. gfn1_rs_python-0.4.5/src/third_derivative.rs +8662 -0
  97. gfn1_rs_python-0.4.5/src/trah.rs +944 -0
  98. gfn1_rs_python-0.4.5/src/vibrational.rs +129 -0
  99. gfn1_rs_python-0.4.5/tests/d4.rs +128 -0
  100. gfn1_rs_python-0.4.5/tests/field.rs +148 -0
  101. gfn1_rs_python-0.4.5/tests/gradient_fd_probe.rs +263 -0
  102. gfn1_rs_python-0.4.5/tests/hessian.rs +1087 -0
  103. gfn1_rs_python-0.4.5/tests/kpoint_hessian_repro.rs +94 -0
  104. gfn1_rs_python-0.4.5/tests/magnetic.rs +351 -0
  105. gfn1_rs_python-0.4.5/tests/nonpbc_smoke.rs +211 -0
  106. gfn1_rs_python-0.4.5/tests/optimizer.rs +73 -0
  107. gfn1_rs_python-0.4.5/tests/param_deriv.rs +147 -0
  108. gfn1_rs_python-0.4.5/tests/pbc_integration.rs +78 -0
  109. gfn1_rs_python-0.4.5/tests/properties.rs +155 -0
  110. gfn1_rs_python-0.4.5/tests/scf_accelerators.rs +72 -0
  111. gfn1_rs_python-0.4.5/tests/tblite_parity.rs +313 -0
  112. gfn1_rs_python-0.4.5/tests/td.rs +579 -0
  113. gfn1_rs_python-0.4.5/third_party/dftd4/CITATION.bib +63 -0
  114. gfn1_rs_python-0.4.5/third_party/dftd4/COPYING +674 -0
  115. gfn1_rs_python-0.4.5/third_party/dftd4/COPYING.LESSER +165 -0
  116. gfn1_rs_python-0.4.5/third_party/dftd4/PROVENANCE.md +46 -0
  117. gfn1_rs_python-0.4.5/third_party/dftd4/assets/parameters.toml +513 -0
  118. gfn1_rs_python-0.4.5/third_party/dftd4/src/dftd4/data/hardness.f90 +97 -0
  119. gfn1_rs_python-0.4.5/third_party/dftd4/src/dftd4/data/r4r2.f90 +109 -0
  120. gfn1_rs_python-0.4.5/third_party/dftd4/src/dftd4/data/wfpair.f90 +3852 -0
  121. gfn1_rs_python-0.4.5/third_party/dftd4/src/dftd4/data/zeff.f90 +84 -0
  122. gfn1_rs_python-0.4.5/third_party/dftd4/src/dftd4/reference.f90 +503 -0
  123. gfn1_rs_python-0.4.5/third_party/dftd4/src/dftd4/reference.inc +9427 -0
  124. gfn1_rs_python-0.4.5/third_party/simple-dftd3/COPYING +674 -0
  125. gfn1_rs_python-0.4.5/third_party/simple-dftd3/COPYING.LESSER +165 -0
  126. gfn1_rs_python-0.4.5/third_party/simple-dftd3/src/dftd3/data/r4r2.f90 +108 -0
  127. gfn1_rs_python-0.4.5/third_party/simple-dftd3/src/dftd3/reference.f90 +66222 -0
  128. gfn1_rs_python-0.4.5/third_party/tblite/PROVENANCE.md +58 -0
  129. gfn1_rs_python-0.4.5/third_party/tblite/spin.f90 +169 -0
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