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8481 Commits

Author SHA1 Message Date
Jaron Krogel 161515a188 nexus: preliminary testing framework 2018-03-02 09:22:21 -05:00
Paul R. C. Kent 77df73250c
Merge pull request #632 from ye-luo/disable-nonblocking 
Limit maxCopy due to nonblocking send/recv bug
 2018-01-09 20:39:18 -05:00
Ye Luo a08f67b545 Overwrite maxCopy to 2 if it is larger and nonblocking=yes. 2018-01-09 14:18:10 -06:00
Ye Luo 7f47725a2e Disable nonblocking send/recv due to data race. 2018-01-09 11:53:27 -06:00
Paul R. C. Kent 601d84f455
Merge pull request #625 from markdewing/clean_up_dist 
Start cleaning up wavefunction setup output and distance table output.
 2018-01-08 20:23:37 -05:00
Paul R. C. Kent 8fa88bde53
Merge branch 'develop' into clean_up_dist 2018-01-08 19:00:32 -05:00
Paul R. C. Kent a1506dcd8e
Merge pull request #628 from ye-luo/Tmove 
Size consistent Tmove
 2018-01-08 18:49:15 -05:00
Ye Luo b318f1d4c3 Change false to no. 2018-01-08 17:02:17 -06:00
Paul R. C. Kent de3899250e
nonlocalmoves description 2018-01-08 17:56:51 -05:00
Mark Dewing 930a8a5de7 Update wording for distance code choice 
The boundary conditions are already displayed in the 'Simulation Cell' output
and do not need to be repeated here.
 2018-01-08 16:10:51 -06:00
Ye Luo a2248d664d Expand README of H2O_dimer_sep qmc_ref. 2018-01-08 15:31:47 -06:00
Ye Luo 2fa8782d37 Add Tmove long tests. 2018-01-08 15:29:42 -06:00
Ye Luo a24818875b Rename Tmove tests. 2018-01-08 14:44:34 -06:00
Ye Luo c4200978be Add a bit Tmove info in dmc manual section. 2018-01-08 09:14:59 -06:00
Ye Luo 202988bee7 Typo correction. 2018-01-08 09:09:09 -06:00
Ye Luo 871d81f15d Minor correction in manual bibliography. 2018-01-07 22:07:45 -06:00
Ye Luo b5f1473115 Update printout. 2018-01-07 14:33:08 -06:00
Ye Luo bdabb85533 Fix GPU builds. 2018-01-07 14:24:20 -06:00
Ye Luo 33334b10e3 Update manual. 2018-01-07 12:46:41 -06:00
Ye Luo be540cfb2b Add tests for LA TM0 TM1 on two H2O molecules. 2018-01-07 12:24:12 -06:00
Ye Luo a258f86560 No need ifdef. 2018-01-05 15:42:59 -06:00
Ye Luo bb5c6f93ce Add T-moves printout and remove acceptTMove. 2018-01-05 15:20:17 -06:00
Ye Luo 44071b23fa Implement Tmove version 1 from M. Casula 2010. 2018-01-05 15:18:36 -06:00
Ye Luo c3e60af583 Remove unused QMCDrivers/WalkerAdvance.h 2018-01-05 15:09:10 -06:00
Ye Luo 81a95a476e Remove unused DMC drivers. 2018-01-05 15:09:10 -06:00
Paul R. C. Kent a2722c4323
Merge pull request #611 from ye-luo/opt-momentum-estimator 
Opt momentum estimator
 2018-01-05 10:42:55 -05:00
Paul R. C. Kent 921b3372c1
Merge branch 'develop' into opt-momentum-estimator 2018-01-05 09:39:20 -05:00
Paul R. C. Kent f51d5475fd
Merge pull request #615 from Paul-St-Young/ionwf 
Resurrect Ionwf
 2018-01-05 09:39:01 -05:00
Paul R. C. Kent 58fcddbb54
Merge branch 'develop' into opt-momentum-estimator 2018-01-05 09:35:58 -05:00
Ye Luo 79b2bcdba3 A bit simplified. 2018-01-04 18:55:11 -06:00
Ye Luo f5de60191e Merge remote-tracking branch 'github/develop' into ionwf 2018-01-04 18:40:35 -06:00
Ye Luo 7911f65070 Update IonOrbital distance table handling. 2018-01-04 18:39:54 -06:00
Paul Young 72cbed518a deprecate restore 2018-01-04 17:58:33 -06:00
Paul Young 67238b57c9 fix ratio test 2018-01-04 17:41:19 -06:00
Paul R. C. Kent 2132d55c55
Merge pull request #626 from ye-luo/fix-gpu-inf 
Calling cublas inversion with pivot.
 2018-01-04 18:38:10 -05:00
Ye Luo ca968a44fe Calling cublas inversion with pivot. 
Without pivoting, the inversion fails at certain matricies and gives inf.
 2018-01-04 17:44:11 -05:00
Paul R. C. Kent 68cd033a8d
Merge pull request #620 from ye-luo/nonblocking 
Nonblocking send/recv
 2018-01-04 17:40:44 -05:00
Mark Dewing 95589efc48 Simplify the distance table output. 
Remove the debug output - the type of the function is sufficient.
 2018-01-04 16:27:23 -06:00
Paul R. C. Kent 79fd852778
Merge branch 'develop' into nonblocking 2018-01-04 16:46:46 -05:00
Mark Dewing 270551c008 Clean up distance table output. 
Also start on some of the wavefunction and SPO output.

It's not clear what the summary output should be for the wavefunctions - that will need
to wait until the verbose output is cleaned up.
 2018-01-04 15:25:15 -06:00
Mark Dewing bb143b5615
Merge pull request #622 from ye-luo/init-Vector-val 
Initialize Vector value similarly to std::vector.
 2018-01-04 12:08:12 -06:00
Mark Dewing 4544d8e311
Spelling fixes in WalkerControlMPI.cpp 
Minor spelling and language fixes in the comments.
 2018-01-04 12:03:18 -06:00
Ye Luo e575f66827 Initialize Vector value similarly to std::vector. 2018-01-04 09:06:51 -06:00
Mark Dewing cfc157b94e
Merge pull request #618 from prckent/QMCPACK_papers_section 
Add bibliography to manual listing all qmcpack papers
 2018-01-04 09:04:27 -06:00
Mark Dewing e85a7c64f1
Merge branch 'develop' into QMCPACK_papers_section 2018-01-04 08:37:08 -06:00
Paul R. C. Kent 9f4c5f5877
Merge pull request #623 from ye-luo/fix-FindMKL 
Fix FindMKL
 2018-01-04 09:28:15 -05:00
Ye Luo 876f68b732 Add the build script for Mira. 2018-01-03 23:23:45 -06:00
Ye Luo 2647ed0bc1 Remove no more used dr1_nobox in AoS dist tables. 2018-01-03 22:05:49 -06:00
Ye Luo 66b1f10b6b Add a build script for ALCF Theta. 2018-01-03 20:49:54 -06:00
Ye Luo 9fa1257a3f Correct -mkl detection. 
CMAKE_FLAGS only accept -DVAR:TYPE=VALUE form.
COMPILE_DEFINITIONS is the right one to use.
 2018-01-03 19:19:30 -06:00