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7543 Commits

Author SHA1 Message Date
Paul Kent b9ef1c608d Increase version number, update release notes 2017-09-21 13:43:44 -04:00
Ye Luo a697041057 Merge pull request #385 from prckent/typo_fix 
Spelling corrections
 2017-09-21 13:30:56 -04:00
Paul Kent 3fe3740839 Spelling corrections 2017-09-21 11:15:07 -04:00
Ye Luo b998642daa Merge pull request #382 from prckent/graphite_performance_test 
Add CORAL-like carbon graphite benchmark
 2017-09-20 18:02:30 -04:00
Paul R. C. Kent 96b3d2e4ac Mention QMC_DATA 2017-09-20 17:43:15 -04:00
Ye Luo 74f926a7fc Rename graphte perf test from C to C-graphite 
Also adjust VMC timestep to 1.0
 2017-09-20 16:38:03 -05:00
Paul R. C. Kent a1341d1d55 Merge pull request #384 from prckent/update_changes 
Update changelog with major changes since last release
 2017-09-20 16:29:38 -04:00
Paul R. C. Kent 0fe73288e3 Update CHANGELOG.md 2017-09-20 15:40:50 -04:00
Paul R. C. Kent 854215d809 Merge pull request #369 from mmorale3/develop 
AFQMC v1.0
 2017-09-20 15:31:03 -04:00
Paul R. C. Kent 285de6ad91 Update CHANGELOG.md 2017-09-20 12:48:13 -04:00
Paul Kent 1eadcb3e93 Major changes to development branch since last release 2017-09-20 12:41:53 -04:00
Mark Dewing 2cb9675bf4 Update pyscf_for_afqmc.tex 
Minor spelling fixes
 2017-09-20 11:00:44 -05:00
mmorale3 8d5390d5ed fix bug in Utils.cpp 2017-09-19 14:25:59 -07:00
Mark Dewing 6cc3b19015 Update afqmc.tex 
Capitalization fixes.
 2017-09-19 08:59:49 -05:00
Mark Dewing 1025907c0c Merge pull request #383 from prckent/print_gpu_device_name 
Print GPU device names
 2017-09-18 18:26:01 -05:00
mmorale3 ec16d71d3d changes to manual, removed PySCF discussion with local routines, will add back when things work 2017-09-18 16:25:59 -07:00
Paul Kent eae7423122 Print GPU device names 2017-09-18 19:07:08 -04:00
Paul Kent 79d9816d8a Add CORAL-like carbon graphite benchmark 2017-09-18 18:32:52 -04:00
mmorale3 aa0c4f9f8c changed unsigned long to std::size_t in several places, fixed problems with undefined routines 2017-09-18 14:06:45 -07:00
Mark Dewing a51cb4e8b7 Merge pull request #380 from prckent/update_manual 
Update edison recipe; Ignore LaTeX-related files
 2017-09-15 10:24:21 -05:00
Paul Kent adee2b531b Update edison recipe; Ignore LaTeX-related files 2017-09-15 10:54:48 -04:00
Mark Dewing 7bdee8c35c Merge pull request #378 from prckent/update_ctest_script 
Add N_PROCS_BUILD variable to ctest script
 2017-09-14 10:32:12 -05:00
Ye Luo 3c086e830c Merge pull request #377 from markdewing/cpu_time_limit 
Change behavior for the DMC CPU time limit.
 2017-09-14 09:24:01 -06:00
Mark Dewing c2b8d49180 Change behavior for the DMC CPU time limit. 
The time limit is set with the MaxCPUSecs parameter.

Previously, the time limit was measured from the beginning of the
DMC portion of the run, and continued until the set time runs out.
To effectively set this parameter, the user would need to know how much
time is spent prior to the DMC section, and the duration of each block,
in order to leave enough time for the simulation to shut down cleanly.

The new behavior measures the time elapsed from the beginning of the
run (captured during static initialization of the RunTimeManager object).
The time per DMC block is tracked and used to estimate if there is sufficient
time to run another block.

The time reserved to finish the next block is computed from the existing
average with some margin (to handle variations in block to block time) and
a fixed amount (to cover the time to end the simulation cleanly).
 2017-09-14 09:42:10 -05:00
Paul Kent 6aa696a5e0 Add N_PROCS_BUILD variable to ctest script. Overrides N_PROCS if defined. Needed to avoid process limits and perform parallel testsing 2017-09-14 10:34:09 -04:00
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