What's Changed
- 3 body jastrow by @nirvaank in #366
- improve linemin restarts - load configs and skip warmup by @willwheelera in #367
- Test distance by @nirvaank in #368
- save rcut and Ls in orbitals init using pyscf's eval_gto by @willwheelera in #369
- add spinSq to SqAccumulator by @willwheelera in #370
- rename Three_Body_JastrowSpin -> ThreeBodyJastrow by @willwheelera in #371
- pre-allocate array for MO calculations by @willwheelera in #372
- Added lagrange multiplier by @lkwagner in #375
- use dtype attribute instead of iscomplex where appropriate by @willwheelera in #378
- Twist refactor by @lkwagner in #377
- fix documentation latex error by @willwheelera in #380
- enable J3/geminal jastrow for PBCs by @willwheelera in #373
- Added SymmetryAccumulator class to accumulators.py by @kkleiner1 in #374
- Added errors for energy, overlaps, and norm in optimize_ortho.py by @kkleiner1 in #382
- Correlated sampling for ECPs by @willwheelera in #383
- Rename J3 to GeminalJastrow by @willwheelera in #376
- use casscf orbitals by @willwheelera in #381
- Documentation updates by @willwheelera in #388
- Black by @willwheelera in #385
- Example of saving CASCI/CASSCF to generate wf by @willwheelera in #387
- Documentation fix by @willwheelera in #389
- fix documentation example mc->ci by @willwheelera in #390
- Load casci if mc.ci is 3 dimensional array by @willwheelera in #391
Full Changelog: v0.5.1...v0.6.0
Contributors
lkwagner, willwheelera, and 2 other contributors