Release v0.6.0

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

Release 0.5.1

What's Changed

• Gpu bugfix by @willwheelera in #355
• increase optimization warmup default to 100 steps by @willwheelera in #358
• Implement recipe to read from RKS spin-0 CASCI by @willwheelera in #357
• fix different nelec per kpt -- concatenate flattened occup by @willwheelera in #356
• fix bug saving new pbc configs shape by @willwheelera in #359
• update excited_state.py example by @willwheelera in #360
• black pyqmc files by @willwheelera in #361
• Some bugfixes with CASCI recipe by @willwheelera in #362
• Some fixes for ECP and dmc. by @lkwagner in #363
• Test test value many by @nirvaank in #364

New Contributors

• @nirvaank made their first contribution in #364

Full Changelog: v0.5.0...v0.5.1

Release 0.5.0

Improvements:

• Various speed improvements (up to 50% faster)
• Much faster TurboRVB Jastrow (J3)
• Improved t-moves algorithm from Anderson and Umrigar
• Stability improvements for solids
• An initial implementation of parallel optimization of many excited states.

v0.4.1

What's Changed

• use new stable_fit3 in linemin by @willwheelera in #317
• black by @willwheelera in #318
• add verbose kwarg to optimize_ortho by @willwheelera in #321
• enable setting nodal_cutoff kwarg through recipes by @willwheelera in #319
• Fix a few bugs with add wave function.

Full Changelog: v0.4.0...v0.4.1

v0.4.0

Top-line updates -- note that this version of pyqmc will not give results that are compatible with version 0.3.0.

• Reorganization of the API; check the documentation; you will probably want to import pyqmc.api instead of just pyqmc
• DMC algorithm is now using Umrigar's new algorithm with very small time step errors.
• Redesign of Slater and multiple Slater wave function objects. Now support multiple Slater determinants for periodic systems
• Initial GPU implementation using cupy. We have

Minor changes

• Superposition wave function
• Updated documentation
• DMC now support complex wave functions
• Performance improvements.
• Various bugfixes, in particular for PBCs.

v0.3.0

Changelog:

• Documentation and recipes improvements, including orthogonal optimization for excited states.
• Better examples and some bugfixes

Full log:

11bdd82 (HEAD -> master, origin/master, origin/HEAD) Update VERSION
ddbb729 Merge pull request #247 from willwheelera/recipes
37132a4 fix hdf5 output for tutorial
b2cd56c Merge pull request #250 from willwheelera/periodic
5898092 Merge pull request #249 from willwheelera/small_changes
658ae9c Merge pull request #248 from willwheelera/black
56a7f90 Update README.md
7c94fe4 add pythonpath for tests
de220dd Fixed flake8 errors.
bd8abdf Create python-package.yml
b26679d fix bug using ProcessPoolExecutor with pbcs by removing nested ewald energy funtion in EnergyAccumulator
2427577 import recipe functions into init
4bf1bd4 black test_recover_pyscf.py
4679cac black test_accumulators.py
82e88a0 black test_shci_wf.py
43a556a black
673e986 add anchors kwarg to OPTIMIZE and run optimize_orthogonal
6245170 black recipes
777dba7 return wf in init
b1436cc black init
8d39525 Merge pull request #245 from WagnerGroup/documentation
0fb0f32 (origin/documentation, documentation) fixed accumulator example.
cbe77a3 changes to HOWTOs
d440480 Moved all snippets into one file.
dc79d06 Added HCI
e651f5e Fix some omissions.
c4f63b3 added some more snippets.
b105e4c more documentation updates.
91028ab updated the tutorial stuff.
cb1bf04 improved tutorial
1557304 Merge pull request #244 from WagnerGroup/documentation
a85d0e3 Added some documentation.
cbf3e89 Orbital symmetry (#243)
de8e933 (origin/orbital_symmetry, orbital_symmetry) added optimize_zeros to default_multislater
a2f30a3 Added an option to only optimize the large MO coefficients in a given (#242)
74a9e14 Added an option to only optimize the large MO coefficients in a given orbital.
a505333 remove python-publish2.yml

Bug fixes and excited state optimization

v0.2.5

Create python-publish2.yml

Updates/bug fixes, and testing out github actions.

v0.2.3

Create python-publish.yml