23c6846183
small fix to handling of aprun options
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6362 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-26 14:01:27 +00:00
deaca41a22
One body density matrix in arbitrary orbital basis (energy density matrix also). ADIOS traces may be adversely impacted (temporary).
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6361 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-24 19:18:11 +00:00
a511738c9b
Added mixing_mode and diagonalization keywords to generate_pwscf_input
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6360 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-24 17:47:18 +00:00
f8c344e7ac
Added reconfiguration parameter to DMC class
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6359 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-24 16:38:45 +00:00
c7fdb8ca79
Speed up p-by-p moves in reptation. Should be usable...
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6358 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-19 22:52:49 +00:00
d8f2aa13ec
Get rid of clever tricks. Not clever if they don't work
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6357 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-18 19:34:11 +00:00
d3cbd285c8
Adding pure estimate of V, and E_L correlation between ends
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6356 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-18 19:33:13 +00:00
4879a2e685
gamess update
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6355 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-18 13:57:47 +00:00
d729471a64
generic handling of multi input file codes
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6354 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-17 12:34:29 +00:00
a9f81dc1fe
Slight code cleanup for kSpaceJastrow.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6353 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-16 21:33:51 +00:00
5f8d534671
Fixed kspace jastrow optimization issue. Optimizes now.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6352 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-16 20:22:44 +00:00
325595643a
Modified VariableSet to allow turning on and off of variational parameters used in optimization
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6351 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-11 23:48:15 +00:00
1b5b73cbcc
Fixed GPU code compiling problem on Titan
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* Updated FindCUDA.cmake to the lastest version (1227)
* Updated TitanCUDA.cmake to make use of Cray's default C/C++ wrappers
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6350 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-09-04 23:07:32 +00:00
d89346f4f0
Stresses and forces numeric issues with multithreading resolved. BUG INTRODUCTION: Crashes if using more than one Chiesa force estimator. Will fix later
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6349 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-27 20:34:09 +00:00
a9fca77921
small fix for old determinantset defaults
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6348 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-25 15:29:18 +00:00
8a47f9ea23
gamess implementation in project suite. major commit. full worfklow from gamess hf/dft to convert4qmc to qmcpack tested.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6347 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-22 15:04:53 +00:00
069cc82a5b
update convert4qmc to make output files with prefix other than sample
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6346 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-22 15:01:26 +00:00
7c411ec83d
Allow compile without ADIOS.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6345 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-15 20:20:17 +00:00
246608ed96
Added facility to write XCrySDen files for orbitals evaluated on a uniform grid. This should be useful for plotting and other analysis. See top of OrbitalImages.h for more details.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6344 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-15 19:41:37 +00:00
29cc248c01
Updated ADIOS build config files.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6343 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-15 13:27:18 +00:00
b4856b83e2
Print what ADIOS install path it tries during cmake
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6342 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-15 13:26:58 +00:00
096eebcf26
New ADIOS tracer. Copies trace table into individual quantity arrays. Converts non-scalars to float.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6341 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-15 13:25:58 +00:00
6a1fc13cad
Updated toolchain file (redirected libraries' paths) for compiling GPU code on Titan@ORNL
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6340 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-13 22:07:53 +00:00
4b550c686a
Fixed ordering of TotalSamples to come out after TotalTime
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6339 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-08 19:02:17 +00:00
46504a9a22
small adjustments to qmca
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6338 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-08 17:18:59 +00:00
a7d3c6182b
Added desired error bar estimate of needed samples (-d desired_error)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6337 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-08 13:57:27 +00:00
d34e28a5c3
small change on initialization of electrons
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6336 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-08-05 20:33:54 +00:00
0ed4125bea
Minor updates to getting started guide, build recipe
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6335 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-31 19:56:13 +00:00
0b754062b6
fix read of espresso xml output data
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6334 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-30 18:47:25 +00:00
a59d0c92be
Documentation improvements, added build recipes
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6333 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-30 18:13:16 +00:00
980505e87b
Bugfix for exported subversion number
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Updated CMakeLists for safer handling of svn absence
Updated release script to edit version numbers in CMakeLists
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6332 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-29 21:14:33 +00:00
3391431b20
ability to process density data w/ QmcpackAnalyzer, added machine Lonestar
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6331 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-21 16:29:56 +00:00
806071a19b
Added TotalTime to qmca
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6330 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-17 16:08:10 +00:00
a70a13d541
no longer override user when twist averaging (qmcapp_complex), small fix for tiling and atom structures
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6329 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-11 18:38:05 +00:00
fa22a570c1
(provisional) update to tile spin polarized systems into non-spin polarized ones
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6328 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-10 16:43:22 +00:00
8a8036553f
adjustment to work with specially-compiled pw2qmcpack (and all other variants)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6327 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-08 14:25:39 +00:00
030279c0e0
small adjustment to get threads right on Vesta
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6326 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-07 21:43:27 +00:00
be3651dfb5
Updated files for next generation QMCPACK docs hosted on qmcpack.org
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Removed out of date links, added qmcpack.org links, removed INCITE & GLUE (etc.) references
Updated contact info to google groups site (sorry, Jeongnim)
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6325 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-05 22:28:49 +00:00
9b25e987a9
Script to build release tarball via svn export
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Modified svn detection in CMakeLists to not fail on exported files by check for .svn
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6324 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-05 21:02:46 +00:00
8656585766
small update to Efficiency in qmca
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6323 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-07-03 19:40:39 +00:00
bbf777fc31
Bug fix: uncommenting reduce on l. 376 of EstimatorManager.cpp. Please do not commit changes to MPI in the main branch.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6322 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-27 21:20:39 +00:00
720f3cfe6e
delete jabberwocky
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6321 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-27 14:36:13 +00:00
eeb9594afe
undo v6135 v6136
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6320 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-27 14:26:08 +00:00
7079b215a3
misc project suite updates for training program
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6319 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-26 17:09:31 +00:00
5a3d90d049
atom/dimer structures, start for opium interface
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6318 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-16 15:19:44 +00:00
322a92281b
adjustments for queue monitoring and submission at ALCF
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6317 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-13 20:11:50 +00:00
050a116d0a
file resiliency tool
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6316 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-11 18:21:07 +00:00
8089810297
file resiliency tool for adios
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6315 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-11 16:53:45 +00:00
916572c8db
adding ALCF machines: Vesta, Cetus, & Mira
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6314 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-09 12:43:21 +00:00
251c05e73c
update for mass transfers to hpss
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6313 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-06-02 15:23:00 +00:00
Jaron Krogel