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25911 Commits

Author SHA1 Message Date
Ye Luo 17e3a2d901 Move comments. 2023-10-23 14:47:27 -05:00
Peter Doak 1c0d22a128 only do OMP_TESTLOOP test if QMC_OMP is true 2023-10-23 14:56:23 -04:00
Ye Luo 148d66dd1d
Merge pull request #4786 from quantumsteve/unused_template_parameter 
Remove unused template parameter
 2023-10-20 07:53:48 -05:00
Steven Hahn 5ed0234259 Remove unused template parameter 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2023-10-19 18:27:54 -04:00
Ye Luo de0975a913
Merge pull request #4785 from rcclay/crowd_accumulate_h_api 
Add Hamiltonian (lists) to Crowd Estimator accumulate() Calls.
 2023-10-19 14:39:52 -05:00
Ye Luo ae7abfc79d
Merge branch 'develop' into crowd_accumulate_h_api 2023-10-19 13:24:54 -05:00
Ye Luo 5e8ae36522
Merge pull request #4783 from Hyeondeok-Shin/deterministic_test 
Update input style of testset for planewave orbitals
 2023-10-19 12:21:08 -05:00
rcclay 75175f5ec7 Merge branch 'develop' of https://github.com/qmcpack/qmcpack into crowd_accumulate_h_api 2023-10-19 10:01:49 -06:00
Ye Luo 736a40d156
Merge branch 'develop' into deterministic_test 2023-10-18 22:39:24 -05:00
Ye Luo 8a17d67160
Merge pull request #4777 from ye-luo/offload_uint32 
Use 32bit integer for loop indices in offload region.
 2023-10-18 17:43:56 -05:00
rcclay a8072f345b Add hamiltonian to crowd estimator accumulate call 2023-10-18 14:31:30 -06:00
Hyeondeok-Shin 8feed23019 Update input style of testset for planewave orbitals 2023-10-18 14:40:35 -05:00
Ye Luo 0ea62b7cb6 Use 32bit integer for loop indices in offload region. 2023-10-16 14:02:35 -05:00
Ye Luo 7b9298505a
Merge pull request #4776 from ye-luo/fix-afqmc-cuda 
Fix AFQMC compilation with CUDA 12.x
 2023-10-16 14:02:06 -05:00
Ye Luo 805c2adc79 Fix AFQMC compilation with CUDA 12.x 2023-10-16 11:30:58 -05:00
Peter Doak d0d456e411
Merge pull request #4775 from ye-luo/msd-nan-protection 
Additional zero protection in MSD.
 2023-10-16 11:06:06 -04:00
Ye Luo e18a7854bd Additional zero/NaN protection in MSD. 
When the proposed configuration is on the nodal surface.
Reference determinant curRatio goes to zero.
This move should be rejected eventually by Monte Carlo.
However, to make the code proceed, some NaN protection is needed.
When Dets[det_id]->getRefDetRatio() is zero, new_psi_ratio_to_new_ref_det_ the sum of all the dets
with respect to the ref one is NaN because it is the sum of all the 1/0.
So keeping curRatio zero should be healthy.
 2023-10-13 18:14:36 -05:00
Ye Luo 6f7eefeb33
Merge pull request #4772 from ye-luo/rename-type 
Type renaming Psi/LogValueType to Psi/LogValue
 2023-10-13 18:00:41 -05:00
Ye Luo ab9e75aa18
Merge branch 'develop' into rename-type 2023-10-13 17:12:28 -05:00
Ye Luo 687f341f68
Merge pull request #4773 from markdewing/reduction_fix_4767 
Workaround for assignment-after-reduction offload bug
 2023-10-13 15:02:57 -05:00
Mark Dewing dccc148689 Workaround for assignment-after-reduction bug 
Loop index over nw must be 32 bits in size.
Bug affects offload with NVidia.
See https://github.com/QMCPACK/qmcpack/issues/4767
 2023-10-13 15:54:31 +00:00
Ye Luo fee8ab571e Type renaming Psi/LogValueType to Psi/LogValue 2023-10-12 20:07:16 -05:00
Paul R. C. Kent 1d66f9246c
Merge pull request #4765 from kgasperich/soaAtomic-mwcollection 
SoaAtomicBasisSet resource collection
 2023-10-12 20:54:37 -04:00
Paul R. C. Kent aff25451c0
Merge branch 'develop' into soaAtomic-mwcollection 2023-10-12 20:08:31 -04:00
Paul R. C. Kent 5c557811a5
Merge pull request #4771 from ye-luo/fix-mkl-sycl 
Fix mkl_sycl detection for oneapi 2024
 2023-10-11 22:24:32 -04:00
Ye Luo f0a94d668b Fix mkl_sycl detection for oneapi 2024. 2023-10-11 22:01:07 +00:00
Peter Doak b304904cca
Merge pull request #4760 from ye-luo/update-summit-recipe 
Consolidate QMCHamiltonian code paths.
 2023-10-11 17:54:28 -04:00
Ye Luo 59a3e51580 Repace get_LocalEnergy with getLocalEnergy. 
get_LocalEnergy returns in wrong precision.
 2023-10-11 13:40:27 -05:00
Kevin Gasperich b41ed28612 fixed array names 2023-10-11 13:23:53 -05:00
Kevin Gasperich 7fb562e330 extractBasRefList -> extractBasisRefList 2023-10-11 13:03:17 -05:00
Kevin Gasperich 3252d70621 minor cleanup 2023-10-11 12:26:24 -05:00
Kevin Gasperich 2c0776c9b2 rename vars and add documentation 2023-10-11 12:21:25 -05:00
Ye Luo a8eab51213 Expand unit tests. 2023-10-11 12:21:20 -04:00
Ye Luo ec256026fe Consolidate QMCHamiltonian code paths. 2023-10-11 00:35:19 -04:00
Kevin Gasperich d3c4cdab5d
Merge branch 'develop' into soaAtomic-mwcollection 2023-10-10 17:24:48 -05:00
Kevin Gasperich 811aa33b15 rename variables 2023-10-10 16:54:12 -05:00
Kevin Gasperich 5aa68eb8a2 rename basis_lists 2023-10-10 16:52:21 -05:00
Kevin Gasperich 0d185ba9ce rename offload arrays 2023-10-10 16:48:46 -05:00
Kevin Gasperich acac56a188 remove old comments 2023-10-10 16:44:46 -05:00
Paul R. C. Kent bb8c8872ff
Merge pull request #4763 from ye-luo/fix-more-NaN 
[BUG] Fix wrong PhaseDiff and protect NaN for DMCBatched
 2023-10-10 17:32:21 -04:00
Kevin Gasperich cc55cc2e03 atomic resource collection 2023-10-10 16:28:32 -05:00
Ye Luo 9e2ef2c9aa Formatting. 2023-10-09 22:55:09 -05:00
Ye Luo 24018cce64 More NaN traps. 2023-10-09 22:30:10 -05:00
Ye Luo 076edc2e0e Fix another source of NaN in DMCBatched. 
prob[iw] = std::norm(ratios[iw]) * std::exp(log_gb[iw] - log_gf[iw]);
Although ratios[iw] is zero, log_gb[iw] can be NaN due to dependency on NaN gradients.
Thus mark reject early.
 2023-10-09 22:00:20 -05:00
Ye Luo b4e7febac0 Fix wrong PhaseDiff. 2023-10-09 21:56:19 -05:00
Ye Luo aec55c0f42
Merge pull request #4759 from ye-luo/update-summit-recipe 
Relax NaN check in TWF::calcRatioGrad
 2023-10-09 09:47:45 -05:00
Ye Luo 0a9f515993 Check calcRatioGrad return in NLPP::makeNonLocalMovesPbyP 2023-10-09 08:29:57 -05:00
Ye Luo bbb8742802 Restrict gradient NaN check only when ratio is non-zero 2023-10-09 08:12:17 -05:00
Paul R. C. Kent a730b1cd1e
Merge pull request #4758 from ye-luo/update-summit-recipe 
Rerun matrix inversion when failure happens (non-batched case)
 2023-10-09 07:46:50 -04:00
Ye Luo f7f1860ca0 Fix complex builds. 2023-10-08 19:05:23 -05:00