jnkim
e8668b3135
Fix GNU compiler catches.
2017-09-21 20:46:44 -07:00
jnkim
2939486276
Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase
2017-09-21 19:57:55 -07:00
jnkim
bc58b19d2c
Fix siz of temporary Ylm.
2017-09-21 19:56:13 -07:00
Ye Luo
b86e1a0c4b
Merge branch 'remove-ParticleBase' of xgitlab.cels.anl.gov:QMCPACK/qmcpack-dev into remove-ParticleBase
2017-09-21 21:50:00 -05:00
jnkim
68f4e45dc2
Compilation of lcao (MO-SoA) directory
2017-09-21 19:41:27 -07:00
Ye Luo
b5805ef32d
Merge branch 'rebuild-master' into remove-ParticleBase
2017-09-21 21:35:02 -05:00
jnkim
2cff5e1f9f
Remove SPOSetBase::evaluate functions for walker move and recompute.
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Use evaluate_transpose in DiracDeterminantBase and its derived class
invertPsiM(psiM_temp, psiM) and transpose is done in this function.
2017-09-21 12:38:48 -07:00
Paul R. C. Kent
1fd29dae97
Merge pull request #387 from QMCPACK/master
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Sync with 3.2.0 release
2017-09-21 15:07:37 -04:00
Paul R. C. Kent
d531f6b35f
Merge pull request #386 from QMCPACK/rc_320
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Rc 320
2017-09-21 14:54:47 -04:00
Paul R. C. Kent
b466d8ed58
Typo fix: Remove dash
2017-09-21 14:18:56 -04:00
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
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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
d4066d8150
remove t_logpsi in SPOSetBase.
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The memory is handled directly by determinants.
2017-09-20 22:33:51 -05:00
Ye Luo
b998642daa
Merge pull request #382 from prckent/graphite_performance_test
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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
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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
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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
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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
jnkim
6b172a9d07
Convert "pragma simd" to "pragma omp simd"
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Make all the loops compliant to OpenMP standards
2017-09-20 09:21:45 -07:00
Mark Dewing
2cb9675bf4
Update pyscf_for_afqmc.tex
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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
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Capitalization fixes.
2017-09-19 08:59:49 -05:00
Mark Dewing
1025907c0c
Merge pull request #383 from prckent/print_gpu_device_name
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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
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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
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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
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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.
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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
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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
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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
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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
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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
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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