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5591 Commits

Author SHA1 Message Date
Jaron Krogel b9c48203da qmca: command line data analysis tool. Try qmca -x and qmca --help. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6301 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-05-07 15:11:21 +00:00
Raymond Clay 2d0e5acdcd Cloning issues fixed. Stress tensor estimator works... I think 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6296 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-04-23 17:00:07 +00:00
Raymond Clay bfb1ff8cfb Stresses work for single thread. Need to debug cloning 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6295 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-04-23 05:22:19 +00:00
Raymond Clay 69b8754b98 Stress tensor estimators for kinetic contribution, self contribution from arbitrary species A, and pair-wise contribution from arbitrary species A and B. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6294 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-04-23 02:34:29 +00:00
Raymond Clay b069268f22 Full stress tensor estimator for one component system. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6293 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-04-23 02:31:42 +00:00
Raymond Clay c06aedbb72 Added stress capabilities to Long Range breakups. LRHandlerSRCoulomb is functional standalone, with forces, and stresses. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6292 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-04-23 02:28:28 +00:00
Cynthia Gu dde9dc4609 fix row count 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6291 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-04-04 18:16:03 +00:00
Jeongnim Kim dd50f9885d Prin out boxes before abort. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6290 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 19:55:35 +00:00
Jaron Krogel 904c065b72 multigrid support 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6289 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 16:58:22 +00:00
Cynthia Gu afe3fffadf change adios init settings 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6288 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 15:51:13 +00:00
Cynthia Gu 796044c266 change with adios init setttings 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6287 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 15:32:58 +00:00
Cynthia Gu ec8cb5e689 fix typo 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6286 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 15:28:08 +00:00
Cynthia Gu a4f3ff36a7 change in adios init configuration 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6285 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 15:22:10 +00:00
Cynthia Gu 151e406862 change of adios init configuration 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6284 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 15:15:56 +00:00
Jeongnim Kim 2a545006da Missing inline functions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6283 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 13:22:14 +00:00
Jeongnim Kim c04150b788 Fixes for the tiling. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6282 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 11:42:43 +00:00
Jeongnim Kim 9884e7181d Add a common function to initialize temporary containers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6281 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-27 11:13:38 +00:00
Jeongnim Kim b1fb732226 Bug fixes with the broken tiling. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6280 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-26 17:44:00 +00:00
Jeongnim Kim 1b3cfdd15c Localization is done but activated. Constraints on the ionic positions for PBC. TBA. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6279 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-24 21:50:13 +00:00
Jeongnim Kim 2fc60818cf Add memory tracking and other things to get ready for the functional multi-grid implementation. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6278 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-24 21:47:49 +00:00
Jeongnim Kim 6df70f75c8 Add memory_allocated to QMCState. Large objects can add how much memory in byte is allocated. 
Use grep:
grep MEMORY qmc.stdout

MEMORY increase 425 MB BsplineSetReder
MEMORY increase 0 MB VMCSingleOMP::resetRun

Another useful memory information:
grep "Anonymous Buffer" qmc.stdout => size of buffer per walker, scales as N^2



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6277 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-24 21:45:19 +00:00
Jeongnim Kim 274cbdebef Add PCID (PrimitiveCellID) to map the atoms in a supercell to the atoms in a primitive cell. 
Without tilining: PCID==ID



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6276 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-24 18:26:19 +00:00
Jeongnim Kim d480634f43 Add "rmax_ecp" to Ionic species. Will be used by the multigrid methods to determine the subdomains. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6275 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-24 13:54:58 +00:00
Jaron Krogel 25739f20c4 better handling of point defect shells 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6273 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-20 22:38:26 +00:00
Jeongnim Kim da7f1f4da1 Reference implementation for the atom-centered multi-grid method. This increases the memory use and is not used. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6272 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-20 17:50:46 +00:00
Cynthia Gu 76efcacbc0 remove prints 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6271 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-17 20:50:50 +00:00
Cynthia Gu 02c9fe817c change for staging 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6270 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-17 20:38:38 +00:00
Cynthia Gu 1ec3f75bea change for staging 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6269 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-17 20:35:54 +00:00
Cynthia Gu 3dc3602290 change for staging 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6268 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-17 20:35:08 +00:00
Cynthia Gu ba83c699b7 change for staging 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6267 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-14 20:02:06 +00:00
Jaron Krogel 43935b5fc5 fixed twist averaged energy density 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6266 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-13 20:46:03 +00:00
Raymond Clay 69a8b77541 One and two-body jastrows give Hessians wrt electron coordinates 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6265 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-13 18:22:09 +00:00
Jaron Krogel cc7e97f6d9 add plot of energy across series 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6264 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-13 14:56:54 +00:00
Jaron Krogel 538350fd70 fixed incorrect orbital sort for spobuilder, pwscf kpoints now in crystal format 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6263 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-13 13:02:40 +00:00
Raymond Clay 2b7a55e2b3 evaluateHessian added to TrialWavefunction and OrbitalBase. Currently works with DiracDeterminant. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6262 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-12 00:42:54 +00:00
Raymond Clay bd8fef9dfa Fixed bugs in EinsplineSet related to calculating Hessians in non-orthorhombic unit cells. Backflow problem resolved as well. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6261 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-11 23:27:02 +00:00
Cynthia Gu 91ba36fb30 adios toolchain file for xl compiler 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6260 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-11 19:28:30 +00:00
Jeongnim Kim a63b16e505 Pointer fix. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6259 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-28 14:47:36 +00:00
Raymond Clay 9623c3dd63 CS VMC probably not threadsafe at the moment. single thread works 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6258 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-28 03:18:25 +00:00
Jeongnim Kim 506ca88fde Bug fix: atom-centered electron initialization of a charged system. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6257 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-26 20:19:13 +00:00
Jeongnim Kim 852c2e0661 Add evaluateVP with VirtualParticleSet but not enabled. 
Add test vectorized wfs evaluations


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6256 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-25 16:51:44 +00:00
Jeongnim Kim ea14ba83e5 Vctorized evaluation functions to handle virtual moves, e.g., non-local PP. 
* Not being used by other classes
* Need optimizations of distance tables to bypass BCs.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6255 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-25 16:00:26 +00:00
Raymond Clay a3ad82bcff Eliminate PBC force chatter 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6254 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-24 21:49:10 +00:00
Jeongnim Kim 0b98501091 Comment out error message with a low acceptance rate. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6253 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-24 20:56:11 +00:00
Raymond Clay 517654acc8 Reverting unintentional changes 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6252 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-24 20:08:31 +00:00
Raymond Clay f2d670a7fe CSVMC (all electron) with openMP parallelization works with and without drift. Checkpointing and support stuff not guaranteed, but this should be usable. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6251 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-24 20:01:27 +00:00
Jeongnim Kim cbf90aa337 Change default mcwalkerset@version="0 4". 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6250 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-24 13:48:09 +00:00
Jeongnim Kim 88df92fae3 Handling of ESHDF: 
* use href as a trigger to return
* add ions and eles to the pool only when they are created.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6249 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-21 21:53:36 +00:00
Raymond Clay a3093601f8 CSVMC parallelized over walkers. Seems to work, but still testing 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6248 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-21 20:14:16 +00:00
Raymond Clay 9da392f575 cleanup 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6247 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-21 03:44:59 +00:00