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WagnerGroup
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pyqmc
Python library for real space quantum Monte Carlo
MIT License
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Improved optimization
#456
lkwagner
closed
3 days ago
0
More robust minimization
#455
lkwagner
closed
4 weeks ago
0
add testvalue_many to GeminalJastrow
#454
willwheelera
closed
4 weeks ago
0
add test that fails on precision error with kpt counting
#453
willwheelera
closed
1 month ago
1
Batch optimization
#452
lkwagner
closed
1 month ago
0
add time_example.py
#451
willwheelera
closed
1 month ago
1
Fix numerical precision error in twists
#450
willwheelera
closed
1 month ago
1
Fix the max absolute instead of max determinant parameter when creating to_opt
#449
cychow2
closed
1 month ago
0
Eval gto
#448
willwheelera
opened
2 months ago
0
now test on 3.9-3.11
#447
lkwagner
closed
2 months ago
0
bump h5py.
#446
lkwagner
closed
2 months ago
0
excited_state_ensemble.py now passes in client and npartitions for pr…
#445
kkleiner1
closed
2 months ago
0
Gps jastrow
#443
willwheelera
closed
2 months ago
0
fix correlated sampling parameter indexing
#442
willwheelera
closed
3 months ago
0
fix pgradient test error check
#441
willwheelera
closed
3 months ago
0
Fix imports
#440
lkwagner
closed
3 months ago
0
Question Regarding T-Moves Implementation in PyQMC
#439
eric-yu-zhu
closed
3 months ago
4
cache generate_quadrature_grids
#438
willwheelera
closed
3 days ago
2
fix typo in hdftools -- allow adding new accumulator keys
#437
willwheelera
closed
5 months ago
0
Compute pairwise faster
#436
willwheelera
closed
5 months ago
0
ThreeBodyJastrow missing testvalue_many
#435
willwheelera
opened
6 months ago
0
add new test for testvalue with aux coordinates
#434
willwheelera
closed
6 months ago
0
GeminalJastrow missing testvalue_many
#433
willwheelera
closed
3 days ago
1
a problem with 3-body Jastrow factor
#432
wangf44
closed
6 months ago
3
fix pyscf issue
#431
willwheelera
closed
6 months ago
3
sample_many should take a dictionary
#430
lkwagner
opened
6 months ago
0
Support batch optimization in linemin
#429
lkwagner
closed
3 days ago
2
Significant increase in energy with wavefunction optimization
#428
kayahans
closed
6 months ago
5
Fix a key error in compute_tmoves() in eval_ecp.py
#427
cychow2
closed
6 months ago
1
Removed underscore when calling PeriodicConfigs._dist in coord.py
#426
cychow2
closed
7 months ago
0
Attribute error in PeriodicConfigs object
#425
cychow2
closed
7 months ago
2
Ensemble optimization routine
#424
lkwagner
closed
6 months ago
0
Fix linemin
#423
lkwagner
closed
7 months ago
0
clean up the test, and add some more outputs for linemin.
#422
lkwagner
closed
7 months ago
0
set optimize='greedy'
#421
willwheelera
closed
7 months ago
0
properly check diagonal matrix for MinimalImageDistance
#420
willwheelera
closed
7 months ago
0
add copyright to all files
#419
willwheelera
closed
7 months ago
0
Abstract Base Classes for better documentation
#418
willwheelera
opened
7 months ago
0
Condense ewald2d
#417
willwheelera
closed
7 months ago
0
cleaner way to check orthogonal lattice vectors
#416
willwheelera
closed
7 months ago
0
Fix 2DEwald doc
#415
krongch2
closed
7 months ago
0
Small changes
#414
willwheelera
closed
7 months ago
0
Clarify dist_i interface
#413
willwheelera
closed
7 months ago
1
Set precision for GTO evaulation as kwarg for a number of classes, determined on a default value, modified some tests
#412
cychow2
closed
7 months ago
2
fix test_dmc
#411
willwheelera
closed
7 months ago
0
Optimization accumulators
#410
lkwagner
closed
7 months ago
0
Unexpected kpts property generated by RKS() leading to UnboundLocalError in determinant_tools.py
#409
cychow2
opened
8 months ago
0
Conditional wave function package
#408
lkwagner
opened
8 months ago
0
Implement orbital evaluation
#407
willwheelera
opened
8 months ago
3
distance function dist_i is confusing
#406
willwheelera
closed
7 months ago
1
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