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5461 Commits

Author SHA1 Message Date
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
Raymond Clay 48672d33a0 CSVMC with drift works for all electron moves. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6246 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-21 03:40:27 +00:00
Jeongnim Kim f1a71c71a1 overwrite truncate with QMC_CUDA=1 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6245 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-20 22:33:14 +00:00
Raymond Clay 21f5f8d4c5 Agressive handling of stuck reptiles. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6244 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-20 20:21:51 +00:00
Jeongnim Kim ad5d6a98ed Handle multiple wavefunctions with multiple ions without defining them in advance. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6243 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-20 16:55:35 +00:00
Raymond Clay eae512c75e compatible with old libxml2 versions. some safeguards. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6242 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-19 21:18:52 +00:00
Jeongnim Kim a8a8ff71e4 Fix to 2.9.1 to use the new xpath 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6241 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-19 19:59:58 +00:00
Raymond Clay 0fb1f1bed3 Revert LRHandlerTemp.h to 6221 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6240 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-19 17:58:16 +00:00
Jeongnim Kim f74bf2cd14 The OhmmsXPathObject constructor always take a global xpath expression. 
Add a guard to choose (a) local xpath with libxml2 2.9.x and higher and (b) global path.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6239 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-19 14:48:23 +00:00
Raymond Clay 153904b661 RMC working in main branch 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6238 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-19 00:27:28 +00:00
Raymond Clay 0100a05167 all electron VMC correlated sampling working on main branch. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6237 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-18 23:58:26 +00:00
Raymond Clay 34887855b7 If ion particleset not already initialized, read from hdf5. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6236 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-18 22:33:25 +00:00
Raymond Clay f2a1225dc4 If cur specified in OhmmsXPathObject, set cur as context. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6235 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-18 22:31:33 +00:00
Raymond Clay 797826a26d kill debug chatter in LRHandler 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6234 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-17 23:22:15 +00:00
Raymond Clay 4b4006bbab LRHandler for Natoli breakup 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6233 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-17 18:45:42 +00:00
Raymond Clay a438c5dd8e The Chiesa force estimators for PBC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6232 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-17 18:41:45 +00:00
Raymond Clay abab23d75a LPQHI Basis with coulomb singularity included. Gradient optimization for LR breakup also included (previous commit) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6231 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-17 18:39:46 +00:00
Jeongnim Kim 30a322a384 Format if. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6230 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-17 18:37:15 +00:00
Raymond Clay ade319fb17 Added Periodic Chiesa Force estimators. Supplemental Natoli LR Breakup 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6229 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-17 18:34:17 +00:00
Jaron Krogel 16524afb08 trace_density (hdf) tool is ready for production testing 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6228 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-14 21:18:27 +00:00
Jeongnim Kim e4898bc1a0 Cleanup header to make GNU compilers happy. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6227 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-14 19:38:22 +00:00
Jaron Krogel ddb544a01e fix generate_jastrow3 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6226 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-14 15:12:47 +00:00
Cynthia Gu e60b21b3b7 change adios file name for performance test 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6225 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-14 14:49:42 +00:00
Jeongnim Kim f0e1bedd27 Back to numerical gradients with qmc@method="optimize" 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6224 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-12 20:49:06 +00:00
Jeongnim Kim 4e80707fbd Evaluation functions using VirtualParticleSet. Need tuning. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6223 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-12 20:08:26 +00:00
Jaron Krogel be974d39b6 protect structure read for pwscf_analyzer 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6221 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-12 17:42:12 +00:00
Jeongnim Kim de476a2eed Add missing functions and fixes for gemm. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6220 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-11 13:42:40 +00:00
Jeongnim Kim e8631e8819 Update ParticleSet if virtual moves are used. Currently, not used by will be turned on by NonLocalPP and estimators such as moementum estimators. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6218 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-10 19:38:26 +00:00
Jeongnim Kim 950fb3775b Add transpose functions for the distance tables with the virtual moves. More note coming. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6217 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-10 18:06:27 +00:00
Jeongnim Kim 132ffabd6a A ParticleSet to handle virtual moves, e.g., sphere integrations, efficiently. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6216 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-10 17:49:37 +00:00
Cynthia Gu 718da87ff2 fix dimension in adios xml file 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6215 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-07 21:54:06 +00:00