evangelistalab/forte2: Forte2 v2026.5.1-alpha Release

Le résumé fourni par la source

What's Changed fix: GHF guess_mix and a GASSCF test by @brianz98 in https://github.com/evangelistalab/forte2/pull/111 Implement mods by @fevangelista in https://github.com/evangelistalab/forte2/pull/106 Implement mutual correlation metrics by @fevangelista in https://github.com/evangelistalab/forte2/pull/114 fix: bug where per-atom basis assignments not working as intended by @brianz98 in https://github.com/evangelistalab/forte2/pull/115 Convert code to use 0-based indexing of orbitals by @fevangelista in https://github.com/evangelistalab/forte2/pull/117 Reduce the cost of computing Hdiag in CI by @fevangelista in https://github.com/evangelistalab/forte2/pull/119 opt: Optimize K builds by @brianz98 in https://github.com/evangelistalab/forte2/pull/118 Pass vectors of determinants with bind_vector by @fevangelista in https://github.com/evangelistalab/forte2/pull/121 fix: Davidson-Liu _collapse method edge case by @brianz98 in https://github.com/evangelistalab/forte2/pull/120 feat: ghost atom, mixed element basis assignment, local basis file by @brianz98 in https://github.com/evangelistalab/forte2/pull/116 fix: opVop ordering by @brianz98 in https://github.com/evangelistalab/forte2/pull/124 feat: Libcint interface, gaussian charge distribution by @brianz98 in https://github.com/evangelistalab/forte2/pull/113 Implement 2-component cube (2ccube) by @fevangelista in https://github.com/evangelistalab/forte2/pull/123 opt: exploit permutational symmetry in 3c2e integrals by @brianz98 in https://github.com/evangelistalab/forte2/pull/128 feat: libcint 3c2e by @brianz98 in https://github.com/evangelistalab/forte2/pull/129 feat: generate auxiliary basis automatically with AutoAux by @brianz98 in https://github.com/evangelistalab/forte2/pull/125 fix: cint_high_l and br-relcasscf tests by @brianz98 in https://github.com/evangelistalab/forte2/pull/133 fix: vectors not orthonormal if DavidsonLiu isn't converged tightly by @brianz98 in https://github.com/evangelistalab/forte2/pull/130 Fix hydroxyl radical GHF tests by @brianz98 in https://github.com/evangelistalab/forte2/pull/135 feat: spin-free and two-component DSRG-MRPT2 by @brianz98 in https://github.com/evangelistalab/forte2/pull/112 fix: remove hardcoded max angular momentum for libint by @brianz98 in https://github.com/evangelistalab/forte2/pull/134 fix: allow AVAS edge case where zero docc or uocc is given by @brianz98 in https://github.com/evangelistalab/forte2/pull/136 fix: handle X2C linear dependencies correctly by @brianz98 in https://github.com/evangelistalab/forte2/pull/139 fix: more informative exceptions for negative active space electrons by @brianz98 in https://github.com/evangelistalab/forte2/pull/137 Add mds by @fevangelista in https://github.com/evangelistalab/forte2/pull/141 ci: set up CI for merge queue by @brianz98 in https://github.com/evangelistalab/forte2/pull/142 fix: integer overflow for large tensors by @brianz98 in https://github.com/evangelistalab/forte2/pull/147 fix: pin Eigen version by @brianz98 in https://github.com/evangelistalab/forte2/pull/149 fix: x2c runtime param checking by @brianz98 in https://github.com/evangelistalab/forte2/pull/146 opt: miscellaneous MCOptimizer QoL upgrades by @brianz98 in https://github.com/evangelistalab/forte2/pull/143 fix: correctness bug in relativistic DSRG-MRPT2 by @brianz98 in https://github.com/evangelistalab/forte2/pull/138 fix: GASSCF and GHF tests by @brianz98 in https://github.com/evangelistalab/forte2/pull/150 feat: heat-bath CI by @fevangelista in https://github.com/evangelistalab/forte2/pull/145 docs: Integral tutorial by @fevangelista in https://github.com/evangelistalab/forte2/pull/153 feat: SelectedCI 2-RDMs by @fevangelista in https://github.com/evangelistalab/forte2/pull/154 feat: CI 1-body transition RDM between different states by @fevangelista in https://github.com/evangelistalab/forte2/pull/155 feat: Selected CI 1-body transition RDMs by @fevangelista in https://github.com/evangelistalab/forte2/pull/156 opt: two-component CI from non-relativistic orbitals by @brianz98 in https://github.com/evangelistalab/forte2/pull/158 release: v0.3.0 by @brianz98 in https://github.com/evangelistalab/forte2/pull/131 fix: AVAS printing by @brianz98 in https://github.com/evangelistalab/forte2/pull/157 feat: Added spectrum convolution utility and CI vertical transition energies by @marink2 in https://github.com/evangelistalab/forte2/pull/159 Full Changelog: https://github.com/evangelistalab/forte2/compare/v0.2.2...v2026.5.1-alpha

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.