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14660 Commits

Author SHA1 Message Date
Peter Doak 3aa8057815 Actually excluding huge documentation from blitz 2019-11-04 12:00:22 -05:00
Peter Doak 9db847d4d7 Documentation upgrade, doxygen is more bearable, new driver docs 2019-11-01 16:33:38 -04:00
Peter Doak 159e7083fb segmenting refactor of advanceWalkers 2019-11-01 11:21:15 -04:00
Peter Doak abe166a7a5 reversing formatting for review. 2019-10-31 13:40:52 -04:00
Peter Doak f8b2159fc6 more bugs fixed but population grows and energy is too low 2019-10-28 18:50:52 -04:00
Peter Doak dbb11dbda6 thought I was cleaning SFNB but starting DMC energy now bad 2019-10-28 12:01:08 -04:00
Peter Doak 3ba3fede2e change in accumulate behavior. DMC does it after adjust 2019-10-28 10:57:00 -04:00
Peter Doak 2c9b59e360 No longer crashes with branching enabled. Something is wrong though 2019-10-27 14:31:59 -04:00
Peter Doak 0c112c3ac9 Merge branch 'develop' into DMCBatched_branching 2019-10-27 11:52:09 -04:00
Ye Luo 9c3c8e4ef8
Merge pull request #2041 from Paul-St-Young/lr-test 
add unit tests for LRHandlers
 2019-10-25 20:11:21 -05:00
Ye Luo 65cc910e59
Merge branch 'develop' into lr-test 2019-10-25 18:17:51 -05:00
Ye Luo 403ab8b9a1
Merge pull request #2040 from jtkrogel/nx_qdens 
Enable density postprocessing
 2019-10-25 18:17:26 -05:00
Peter Doak 1b776f2ed7 Debugging population control, some more work to do. 2019-10-25 18:29:52 -04:00
Mark Dewing 519dda5238
Merge branch 'develop' into nx_qdens 2019-10-25 17:00:33 -05:00
Peter Doak 728eebc293 Merge branch 'develop' into DMCBatched_branching 2019-10-25 17:24:38 -04:00
Peter Doak 13aa883722 fixed several bugs found crash in copyFromBuffer 2019-10-25 17:23:20 -04:00
Paul Young 3d26acb76a fix evaluateLR generic functor handling 2019-10-25 16:08:15 -05:00
Paul R. C. Kent 1350aa0e83
Merge pull request #2043 from ye-luo/fix-VMCbatch-nodrift 
batch driver cleaning and fixes
 2019-10-25 17:05:52 -04:00
Peter Doak 99c075854e
Merge branch 'develop' into fix-VMCbatch-nodrift 2019-10-25 14:12:46 -04:00
Paul R. C. Kent fd47ed204e
Merge branch 'develop' into lr-test 2019-10-25 14:10:50 -04:00
Paul R. C. Kent cdfa68d0e0
Merge pull request #2014 from PDoakORNL/final_try_catch 
catch any remaining exception then call APP_ABORT
 2019-10-25 14:09:22 -04:00
Paul Young 0330bf94e7 update unit test 2019-10-25 13:06:38 -05:00
Paul Young 4d24fbbf29 set internal kc after breakup 2019-10-25 13:04:37 -05:00
Paul Young 97a5eaab9b add logic to real-space functions beyond rcut 2019-10-25 13:03:51 -05:00
Peter Doak e165741d0b
Merge branch 'develop' into fix-VMCbatch-nodrift 2019-10-25 13:21:55 -04:00
Peter Doak 6b0b365e0b
Merge branch 'develop' into final_try_catch 2019-10-25 13:13:43 -04:00
Ye Luo 8e902ce294
Merge pull request #2042 from jtkrogel/nx_qmca_mpc2 
Nexus: add more comprehensive finite size correction to qmca
 2019-10-25 11:09:52 -05:00
Ye Luo 21fbb16739 Okay... need a compromise. 2019-10-25 10:57:55 -05:00
Peter Doak 65af35b835
Merge branch 'develop' into final_try_catch 2019-10-25 11:10:37 -04:00
Ye Luo 28f529b7e5
Merge branch 'develop' into nx_qmca_mpc2 2019-10-25 10:01:12 -05:00
Jaron Krogel c8cf9e7ba1 nexus: remove redundant logic 2019-10-25 10:37:34 -04:00
Jaron Krogel 085feadf41 nexus: move kecorr and add comments 2019-10-25 10:27:06 -04:00
Jaron Krogel 695e9a2011 nexus: protect with copy 2019-10-25 09:02:50 -04:00
Jaron Krogel 61a3736d8d nexus: update condition 2019-10-25 09:01:52 -04:00
Jaron Krogel 30544fd5aa nexus: fix another mistake 2019-10-25 08:53:48 -04:00
Jaron Krogel af2838a737 nexus: fix mistakes 2019-10-25 08:49:49 -04:00
Jaron Krogel 3ea7d8d1e6 nexus: add more comprehensive finite size correction to qmca 2019-10-25 08:34:42 -04:00
Ye Luo ef832e5b5c Avoid RNG copy and initialization in QMCDriverNew. 2019-10-24 23:26:37 -05:00
Ye Luo febdec0a68
Merge pull request #2039 from mmorale3/fix_k_symmetry 
Fix serial write kpoint symmetry issue
 2019-10-24 20:07:16 -05:00
Ye Luo 612b5b1643 Add substep in VMC. 2019-10-24 19:13:40 -05:00
Ye Luo 6d6a3f1618 Keep Crowd fit. 2019-10-24 18:47:01 -05:00
Paul Young eace1bc7e9 add LRHandler tests 2019-10-24 17:49:51 -05:00
Paul Young c3461a1e21 complete DummyLRHandler 2019-10-24 17:45:03 -05:00
Ye Luo 3937b8b659
Merge branch 'develop' into fix_k_symmetry 2019-10-24 16:36:58 -05:00
Ye Luo e90e922256
Merge pull request #2037 from Paul-St-Young/fccz-test 
add more unit tests for ForceChiesa
 2019-10-24 16:36:02 -05:00
Peter Doak daf44894c4
Merge branch 'develop' into final_try_catch 2019-10-24 15:50:58 -04:00
Ye Luo d219264f38
Merge branch 'develop' into fccz-test 2019-10-24 14:31:10 -05:00
Ye Luo 4a3d2da487
Merge pull request #2035 from markdewing/fix_pair_corr_soa 
Fix g(r) for SoA
 2019-10-24 14:28:32 -05:00
Jaron Krogel 507a52d749 add basic documentation for qdens 2019-10-24 14:50:33 -04:00
rcclay 99849a921a
Merge branch 'develop' into fccz-test 2019-10-24 12:47:27 -06:00