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7568 Commits

Author SHA1 Message Date
Mark Dewing 7138b7c6d6 Merge pull request #374 from prckent/fix_reference_run 
Bugfix: Long diamond test was using short inputs
 2017-09-13 15:20:41 -05:00
Paul Kent c825648508 Bugix: Long diamond test was using short inputs 2017-09-13 15:42:14 -04:00
Paul R. C. Kent 04f76f8e36 Merge pull request #371 from rcclay/estmanage_baseclass 
Rename EstimatorManager EstimatorManagerBase.
 2017-09-13 09:33:13 -04:00
Paul R. C. Kent ce3cbc3c39 EstimatorManager->EstimatorManagerBase typo in doxygen tag 2017-09-13 09:22:55 -04:00
Paul R. C. Kent 29254a691f Merge pull request #372 from rcclay/backflow_manual_update 
Include optimization tips in Backflow wavefunction section.
 2017-09-13 09:20:30 -04:00
Paul R. C. Kent 15d7860aff Small edits: I/we, mention new optimizer 2017-09-13 09:20:03 -04:00
Raymond Clay 78a031b514 Include optimization tips in Backflow wavefunction section. 2017-09-12 15:44:32 -06:00
Raymond Clay d5ec60fd83 Forgot to add EstimatorManagerBase. Here it is 2017-09-12 11:07:42 -06:00
Raymond Clay 0996bb8a17 Rename EstimatorManager EstimatorManagerBase. Change all references to EstimatorManager to EstimatorManagerBase 2017-09-12 10:52:11 -06:00
Paul R. C. Kent ccccd89a3d Merge pull request #364 from ye-luo/align-J2-input 
Align two body Jastrow input behavior.
 2017-09-11 17:24:57 -04:00
mmorale3 9ce914bd39 draft of afqmc addition to manual 2017-09-11 13:03:42 -07:00
mmorale3 6b24025e9e Merge remote-tracking branch 'upstream/develop' into develop 
Merging with QMCPACK:develop
 2017-09-11 12:48:26 -07:00
mmorale3 8d5d906d4f Merge remote-tracking branch 'upstream/master' into develop 2017-09-11 12:46:52 -07:00
Ye Luo 772fa4e05e Using rs is equivalent to a lattice. 2017-09-11 14:39:56 -05:00
mmorale3 338beffe37 small fix 2017-09-11 12:28:22 -07:00
Ye Luo 2ecff33c02 Fix addFunc in DiffTwoBodyJastrowOrbital 2017-09-11 14:26:38 -05:00
mmorale3 bff33d0708 v1.0, preparing push for release 2017-09-11 12:18:02 -07:00
Paul R. C. Kent f1066bb762 Merge pull request #367 from ye-luo/remove-environment-variables 
Remove using environment variables in CMakeLists.
 2017-09-11 10:20:12 -04:00
Ye Luo 68d3fcb24a Update BGQ compiler statement. 2017-09-11 09:07:14 -05:00
Ye Luo ef56ab8e61 Using consistent compiler provider checking. 2017-09-11 09:02:18 -05:00
Ye Luo 9fe1ec5243 Remove using environment variables in CMakeLists. 
QMCPACK specific ones are removed.
CC, CXX and library specific ones are managed by CMake.
 2017-09-09 19:47:56 -05:00
Paul R. C. Kent 39031086a1 Merge pull request #366 from jtkrogel/qman 
clean up nofk input block, add nexus support
 2017-09-08 16:03:47 -04:00
Jaron Krogel fb65b4e84f clean up nofk input block, add nexus support 2017-09-08 14:22:56 -04:00
Ye Luo a3b680d867 Correct electron group initialization in test_wf. 2017-09-07 16:59:59 -05:00
Ye Luo 61efbe5ea9 Align two body Jastrow input behavior. 
1) uu, ud(du) : uu=dd, ud=du
2) uu : uu=dd=ud=du
3) ud(du) : only justified for 1 up + 1 down case, uu=dd=ud=du, uu/dd are not used in the calculation.
4) uu, ud(du), dd : uu, dd, ud=du

I may miss some useful cases.

checked uu, ud, dd case, optimization is correct.
 2017-09-07 14:37:55 -05:00
Paul R. C. Kent 8c006b2841 Merge pull request #363 from grahamlopez/ci_issues_323_340 
Ci issues 323 340
 2017-09-07 15:23:41 -04:00
Graham Lopez 5d08762603 cmake prints some things to stderr 2017-09-07 13:01:01 -04:00
Graham Lopez 5f1aef28dd checking cmake output for compiler versions 2017-09-07 12:42:32 -04:00
Graham Lopez 1ddc3c6258 add explicit gcc check to Rhea ci scripts 2017-09-07 11:58:08 -04:00
Graham Lopez 59b009965c added script for mixed precision ci on Rhea 2017-09-07 11:19:46 -04:00
Paul R. C. Kent 656d6c8156 Merge pull request #361 from rcclay/csvmc_pbyp_fix 
CSVMC PbyP Driver Fix (No Drift)
 2017-09-06 20:33:41 -04:00
Raymond Clay 49e4bec7c9 Cleanup old debugging comments in CSVMC 2017-09-06 16:01:01 -06:00
Raymond Clay 9200796b09 Remove updateCSWalkers. Redundant, and known to cause problems with SoA 2017-09-06 15:54:29 -06:00
Paul R. C. Kent 5127943394 Merge pull request #360 from rcclay/pwscf_dR_add 
Add missing pwscf_dR.pwscf.h5 file
 2017-09-06 12:17:14 -04:00
Raymond Clay 018e4bf160 Add checks for CSVMCUpdatePbyP (No Drift) 2017-09-06 10:08:47 -06:00
Raymond Clay 3e6935bbf7 Add APP_ABORT if code gets to CSVMCUpdatePbyPWithDriftFast. Currently debugging. 2017-09-06 09:25:34 -06:00
Raymond Clay 4da8d2194d Merge branch 'csvmc_pbyp_fix' of https://github.com/rcclay/qmcpack into csvmc_pbyp_fix 2017-09-06 09:20:19 -06:00
Raymond Clay 200d4181c7 Enable code path to CSVMCUpdatePbyPWithDriftFast. Also force advanceWalkers(it_start,it_stop) to fall back to base class 2017-09-06 09:15:33 -06:00
Raymond Clay 1f55dc603a Rewrite of advanceWalkers to be consistent with current code design and fix bugs. 2017-09-06 09:15:32 -06:00
Raymond Clay 3a37a8e90d Rewrite initCSWalkersforPbyP and add some working arrays 2017-09-06 09:15:32 -06:00
Raymond Clay 4e480873e6 Eliminate accidental CSVMCUpdatePbyPWithDrift creation for now 2017-09-06 09:15:31 -06:00
Raymond Clay 852dc2d5e4 Enable code to initialize PbyP CSVMC Driver with no drift. (CSVMC pbyp does not work yet) 2017-09-06 09:15:31 -06:00
Raymond Clay 825c8c8006 Add missing pwscf_dR.pwscf.h5 file 2017-09-06 08:56:53 -06:00
Paul R. C. Kent c4620159bd Merge pull request #354 from rcclay/cs_fix 
Fix variance problem in CSVMC and add CMakeTests
 2017-09-06 09:12:00 -04:00
Raymond Clay 952a359183 Enable code path to CSVMCUpdatePbyPWithDriftFast. Also force advanceWalkers(it_start,it_stop) to fall back to base class 2017-09-05 09:09:29 -06:00
Raymond Clay 1b4c90d64c Rewrite of advanceWalkers to be consistent with current code design and fix bugs. 2017-09-04 15:17:49 -06:00
Raymond Clay 2143f4921a Rewrite initCSWalkersforPbyP and add some working arrays 2017-09-04 15:01:30 -06:00
Raymond Clay 52b7b39c6d Eliminate accidental CSVMCUpdatePbyPWithDrift creation for now 2017-09-04 14:52:11 -06:00
Raymond Clay 74fdb90661 Enable code to initialize PbyP CSVMC Driver with no drift. (CSVMC pbyp does not work yet) 2017-09-04 14:17:35 -06:00
Ye Luo 3fb155a702 Merge pull request #358 from prckent/cdash 
Manual edits: cdash is public, version fixes
 2017-09-02 08:55:56 -06:00