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15793 Commits

Author SHA1 Message Date
Paul R. C. Kent bb9c57a755
Merge pull request #2180 from ye-luo/safer-DU 
Make delayed update active only by request
 2020-01-06 18:32:43 -05:00
Mark Dewing da1c1cda5c
Merge branch 'develop' into py3fix 2020-01-06 16:49:03 -06:00
Paul Kent a2a25f23a0 Restore check_stats.py 2020-01-06 17:36:54 -05:00
mmorale3 d8a9376e94 small fix to wfn_to_afqmc 2020-01-06 14:27:50 -08:00
Paul R. C. Kent cad12cba8e
Merge branch 'develop' into safer-DU 2020-01-06 17:07:45 -05:00
Paul R. C. Kent 569f657f1b
Merge pull request #2128 from jtkrogel/nx_opt_nlpp 
Nexus: optimize with NLPP derivatives by default
 2020-01-06 17:07:27 -05:00
Paul Kent 01211c142b Replace iteritems 2020-01-06 16:52:23 -05:00
Paul R. C. Kent 5741caeda4
Merge branch 'develop' into nx_opt_nlpp 2020-01-06 14:57:20 -05:00
Paul R. C. Kent 6406aa3ea6
Merge pull request #2137 from rcclay/shell_tolerance 
Increase tolerance for k-shell identification in LongRange potentials
 2020-01-06 14:56:48 -05:00
Paul R. C. Kent e5e1a3aebd
Merge branch 'develop' into shell_tolerance 2020-01-06 14:08:35 -05:00
Paul R. C. Kent af264f9043
Merge pull request #2118 from jtkrogel/nx_python3 
Nexus: Python 3 transition
 2020-01-06 14:03:15 -05:00
kryczko 08ca745329 Merge branch 'add_external_potential' of github.com:kryczko/qmcpack into add_external_potential 2020-01-06 10:21:02 -05:00
kryczko b94805ade4 removing app warnings 2020-01-06 10:20:41 -05:00
Kevin Ryczko a08e4ecd5f
Update GridExternalPotential.h 2020-01-06 09:53:31 -05:00
Kevin Ryczko 8c2c0f345b
Update GridExternalPotential.h 2020-01-06 09:52:56 -05:00
Jaron Krogel 87c0ee1edb fix merge conflict and add tests for rhea 2020-01-06 09:41:37 -05:00
Ye Luo 9eaeff0b39 Start batched NLPP spline SPO. 2020-01-06 22:02:45 +08:00
Ye Luo 457b10f92d Connect codes to SPOSet::mw_evaluateDetRatios 2020-01-06 21:49:23 +08:00
Ye Luo 504933029f NLPP walker batching needs electrons of the same spin. 2020-01-06 17:29:26 +08:00
Ye Luo c705be66a8 Add omp parallel for. 2020-01-06 16:46:31 +08:00
Ye Luo f11f200784 Fix return. 2020-01-06 16:36:47 +08:00
Ye Luo 3f563d638a Update documenation. 2020-01-06 15:45:12 +08:00
Ye Luo 43468506f0 Fix TrialWaveFunction::flex_evaluateRatios 2020-01-06 15:09:55 +08:00
Ye Luo 6ce4c20fc9 Add NLPP walker batching 2020-01-06 14:54:56 +08:00
Ye Luo 696bae5d9d Implement NonLocalECPotential::mw_evaluateImpl. 2020-01-06 13:46:05 +08:00
Ye Luo db84750dd2 Add test for 16 walkers in 4 batches 2020-01-06 13:44:36 +08:00
Kevin Ryczko 41dc5ace1d
Changed edit date and editors 2020-01-05 16:07:59 -05:00
Kevin Ryczko a6ac6c38b9
removed hard coding of random seed 2020-01-05 16:06:21 -05:00
Ye Luo 4da7e9e359 Fix flex_evaluateOne 2020-01-05 21:43:11 +08:00
Ye Luo e69af10c50 Fix mw_evaluateRatios 2020-01-05 20:39:38 +08:00
Ye Luo 8c0b194d73 Add const to VP used in evaluateRatios. 2020-01-05 20:19:41 +08:00
Ye Luo 7abc41d264 Add evaluateRatios batched interfaces. 2020-01-05 20:05:51 +08:00
Ye Luo 861ac9a1e4 Add DLA support in NLPP batched algorithm. 2020-01-05 20:03:46 +08:00
Ye Luo cb72ee9bb1 Rearrange useDLA flag. 2020-01-05 18:56:30 +08:00
Ye Luo 6bd40e2e83 Reduce header entanglement. 2020-01-05 16:44:35 +08:00
Ye Luo 643bbf1741
Merge pull request #2183 from mmorale3/diagonalize_nomsd 
implemented rediag for nomsd
 2020-01-04 20:38:57 +08:00
Ye Luo 8e04b2fdd0 Adjust VP::makeMoves interface. 2020-01-04 19:38:41 +08:00
Ye Luo e81c4b6198 Remove streaming_particle in NonLocalECPComponent. 2020-01-04 19:26:58 +08:00
mmorale3 bfc9d435db
Merge branch 'develop' into diagonalize_nomsd 2020-01-03 22:09:53 -08:00
Ye Luo c3325ff3da Merge branch 'develop' into batched-NLPP 2020-01-04 13:04:19 +08:00
Ye Luo 2fd47c9903 Merge branch 'develop' into safer-DU 2020-01-04 09:30:06 +08:00
Ye Luo 1003e48b9d More accurate unit test. 2020-01-04 09:19:15 +08:00
Ye Luo 0a2fedbc3d
Merge pull request #2167 from Hyeondeok-Shin/pyscf_workflow 
Add Bspline converter for pyscf and pyscf workflow test for 1x1x1 diamond
 2020-01-04 09:01:20 +08:00
mmorale3 c7e9dbaf8d implemented rediag for nomsd 2020-01-03 15:56:41 -08:00
Ye Luo 72ebafe95a
Merge branch 'develop' into safer-DU 2020-01-04 07:26:44 +08:00
Ye Luo 61d3bd1192
Merge branch 'develop' into pyscf_workflow 2020-01-04 07:26:02 +08:00
Ye Luo c9d071e212
Merge pull request #2179 from ye-luo/fix-NLPP-deriv-SoA 
Fix NLPP derivative in SoA
 2020-01-04 07:22:18 +08:00
Paul R. C. Kent 142d7a31a7
Merge branch 'develop' into fix-NLPP-deriv-SoA 2020-01-03 15:02:17 -05:00
Paul R. C. Kent c5ad5d2e2f
Merge pull request #2178 from ye-luo/fairware-BGQ 
Remove Blue Gene Q support
 2020-01-03 13:21:33 -05:00
Paul R. C. Kent 31179421af
Merge branch 'develop' into fairware-BGQ 2020-01-03 11:09:27 -05:00