WagnerGroup/pyqmc issues and pull requests

#456 - Improved optimization

Pull Request - State: open - Opened by lkwagner about 1 month ago

#455 - More robust minimization

Pull Request - State: closed - Opened by lkwagner about 2 months ago

#454 - add testvalue_many to GeminalJastrow

Pull Request - State: closed - Opened by willwheelera 2 months ago

#453 - add test that fails on precision error with kpt counting

Pull Request - State: closed - Opened by willwheelera 3 months ago - 1 comment

#452 - Batch optimization

Pull Request - State: closed - Opened by lkwagner 3 months ago

#451 - add time_example.py

Pull Request - State: closed - Opened by willwheelera 3 months ago - 1 comment

#450 - Fix numerical precision error in twists

Pull Request - State: closed - Opened by willwheelera 3 months ago - 1 comment

#449 - Fix the max absolute instead of max determinant parameter when creating to_opt

Pull Request - State: closed - Opened by cychow2 3 months ago

#448 - Eval gto

Pull Request - State: open - Opened by willwheelera 3 months ago

#447 - now test on 3.9-3.11

Pull Request - State: closed - Opened by lkwagner 3 months ago

#446 - bump h5py.

Pull Request - State: closed - Opened by lkwagner 3 months ago

#445 - excited_state_ensemble.py now passes in client and npartitions for pr…

Pull Request - State: closed - Opened by kkleiner1 3 months ago

#443 - Gps jastrow

Pull Request - State: closed - Opened by willwheelera 4 months ago

#442 - fix correlated sampling parameter indexing

Pull Request - State: closed - Opened by willwheelera 4 months ago

#441 - fix pgradient test error check

Pull Request - State: closed - Opened by willwheelera 4 months ago

#440 - Fix imports

Pull Request - State: closed - Opened by lkwagner 5 months ago

#439 - Question Regarding T-Moves Implementation in PyQMC

Issue - State: closed - Opened by eric-yu-zhu 5 months ago - 4 comments

#438 - cache generate_quadrature_grids

Pull Request - State: open - Opened by willwheelera 7 months ago - 1 comment

#437 - fix typo in hdftools -- allow adding new accumulator keys

Pull Request - State: closed - Opened by willwheelera 7 months ago

#436 - Compute pairwise faster

Pull Request - State: closed - Opened by willwheelera 7 months ago

#435 - ThreeBodyJastrow missing testvalue_many

Issue - State: open - Opened by willwheelera 7 months ago

#434 - add new test for testvalue with aux coordinates

Pull Request - State: closed - Opened by willwheelera 7 months ago

#433 - GeminalJastrow missing testvalue_many

Issue - State: open - Opened by willwheelera 7 months ago

#432 - a problem with 3-body Jastrow factor

Issue - State: closed - Opened by wangf44 7 months ago - 3 comments

#431 - fix pyscf issue

Pull Request - State: closed - Opened by willwheelera 7 months ago - 3 comments

#430 - sample_many should take a dictionary

Issue - State: open - Opened by lkwagner 8 months ago

#429 - Support batch optimization in linemin

Issue - State: open - Opened by lkwagner 8 months ago - 1 comment
Labels: enhancement

#428 - Significant increase in energy with wavefunction optimization

Issue - State: closed - Opened by kayahans 8 months ago - 5 comments

#427 - Fix a key error in compute_tmoves() in eval_ecp.py

Pull Request - State: closed - Opened by cychow2 8 months ago - 1 comment

#426 - Removed underscore when calling PeriodicConfigs._dist in coord.py

Pull Request - State: closed - Opened by cychow2 8 months ago

#425 - Attribute error in PeriodicConfigs object

Issue - State: closed - Opened by cychow2 8 months ago - 2 comments

#424 - Ensemble optimization routine

Pull Request - State: closed - Opened by lkwagner 9 months ago

#423 - Fix linemin

Pull Request - State: closed - Opened by lkwagner 9 months ago

#422 - clean up the test, and add some more outputs for linemin.

Pull Request - State: closed - Opened by lkwagner 9 months ago

#421 - set optimize='greedy'

Pull Request - State: closed - Opened by willwheelera 9 months ago

#420 - properly check diagonal matrix for MinimalImageDistance

Pull Request - State: closed - Opened by willwheelera 9 months ago

#419 - add copyright to all files

Pull Request - State: closed - Opened by willwheelera 9 months ago

#418 - Abstract Base Classes for better documentation

Issue - State: open - Opened by willwheelera 9 months ago

#417 - Condense ewald2d

Pull Request - State: closed - Opened by willwheelera 9 months ago

#416 - cleaner way to check orthogonal lattice vectors

Pull Request - State: closed - Opened by willwheelera 9 months ago

#415 - Fix 2DEwald doc

Pull Request - State: closed - Opened by krongch2 9 months ago

#414 - Small changes

Pull Request - State: closed - Opened by willwheelera 9 months ago

#413 - Clarify dist_i interface

Pull Request - State: closed - Opened by willwheelera 9 months ago - 1 comment

#412 - Set precision for GTO evaulation as kwarg for a number of classes, determined on a default value, modified some tests

Pull Request - State: closed - Opened by cychow2 9 months ago - 2 comments

#411 - fix test_dmc

Pull Request - State: closed - Opened by willwheelera 9 months ago

#410 - Optimization accumulators

Pull Request - State: closed - Opened by lkwagner 9 months ago

#409 - Unexpected kpts property generated by RKS() leading to UnboundLocalError in determinant_tools.py

Issue - State: open - Opened by cychow2 9 months ago

#408 - Conditional wave function package

Issue - State: open - Opened by lkwagner 9 months ago
Labels: good first issue

#407 - Implement orbital evaluation

Issue - State: open - Opened by willwheelera 9 months ago - 3 comments

#406 - distance function dist_i is confusing

Issue - State: closed - Opened by willwheelera 10 months ago - 1 comment

#405 - Implement ensemble excited state optimization from Entwistle et al

Issue - State: open - Opened by willwheelera 10 months ago - 1 comment

#404 - compute variance

Issue - State: open - Opened by willwheelera 10 months ago

#403 - New timestep algorithm?

Issue - State: open - Opened by lkwagner 10 months ago - 1 comment

#402 - Black

Pull Request - State: closed - Opened by willwheelera 11 months ago

#401 - Pyscf bugfix: avoid NotImplementedError in CASCI.ao2mo

Pull Request - State: closed - Opened by willwheelera 11 months ago

#400 - Linemin correlated sampling using two wfs

Pull Request - State: closed - Opened by willwheelera 11 months ago

#399 - 2D Ewald summation

Pull Request - State: closed - Opened by krongch2 12 months ago

#398 - Documentation error

Issue - State: closed - Opened by lkwagner about 1 year ago - 1 comment

#397 - Renaming DMC inputs

Pull Request - State: closed - Opened by willwheelera about 1 year ago - 2 comments

#396 - Fix geminal Jastrow

Pull Request - State: closed - Opened by willwheelera about 1 year ago