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5006 Commits

Author SHA1 Message Date
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
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 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
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
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
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
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
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 28900906fb redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6214 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-07 16:14:46 +00:00
Jeongnim Kim e8fcba4145 Add --noprint to supress writing J*.dat and *pp.dat. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6209 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 19:57:52 +00:00
Cynthia Gu fc24195e33 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6198 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:05:09 +00:00
Cynthia Gu 161435e78f redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6196 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 21:19:44 +00:00
Cynthia Gu e9ea60d0d9 Redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6195 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 20:52:34 +00:00
Cynthia Gu 65886cebb5 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6194 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 16:39:50 +00:00
Jeongnim Kim df6096fb83 Update drivers to be able to use nlpp gradients. Really slow. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6191 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-02 14:58:07 +00:00
Jaron Krogel b4cee3e077 patch for spin density (periodic only) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6186 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-27 19:48:55 +00:00
Jeongnim Kim 927de06e6f A tool to compute density from trace. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6185 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-24 17:34:35 +00:00
Jeongnim Kim cc8c632869 Implement hyperslab read. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6184 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-24 14:51:55 +00:00
Jeongnim Kim 2f7d75b562 Add NLPP derivative test. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6182 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-22 17:03:34 +00:00
Jeongnim Kim 4a9410fa30 Add functions to evaluate derivatives of non-local PP wrt optimizables. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6181 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-22 16:58:36 +00:00
Jeongnim Kim a695e7ddc3 Implement a baseline algorithm to compute the derivatives of NLPP. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6180 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-22 15:05:46 +00:00
Cynthia Gu 8e48bb6583 fix filename for adios verification 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6176 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-21 20:11:34 +00:00
Jeongnim Kim 356adb9dbc Remove d_table in J1, J2 and eeI, and use table index, myTableIndex for 
one-body type. For the two-body type, always 0.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6171 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-15 18:33:47 +00:00
Cynthia Gu bc4b4d4019 add adiosinit label in xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6167 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:33:25 +00:00
Cynthia Gu 350d49325e add adiosinit label in xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6166 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:32:51 +00:00
Jeongnim Kim 41ba1b44c9 Fix cg optimization. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6162 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 14:27:40 +00:00
Jaron Krogel f5ffcab86f update HEG for sposet_builder compatibility 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6160 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 20:55:24 +00:00
Cynthia Gu c239ef67bb change adios trace file names 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6159 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 19:52:55 +00:00
Jeongnim Kim 7d4948c0bb Add determinant attributes to utilize sposet and group in addition to the existing one. 
- id = name of the determinant
- sposet = name of the sposet associated with the determinant
- group = electron group name, u or d

Deprecated attributes
- spin : replaced by group



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6158 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:39:43 +00:00
Cynthia Gu d5dbf191da change adios file name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6157 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:37:14 +00:00
Cynthia Gu 681179a31c change adios file name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6156 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:36:47 +00:00
Cynthia Gu bb2ef1c721 change file name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6155 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-13 18:36:22 +00:00
Cynthia Gu c1d54c18ba fix checkpoint verification 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6154 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-09 17:38:15 +00:00
Cynthia Gu e05b31387e fix checkpoint 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6153 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-09 17:24:34 +00:00
Cynthia Gu 130ee2a7fa fix checkpoint 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6152 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-09 17:24:06 +00:00
Cynthia Gu 8bc5f117ef fix format 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6151 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-08 17:55:10 +00:00
Cynthia Gu c733b76b49 fix format 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6150 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-08 17:54:57 +00:00
Cynthia Gu 3ffcb3c061 fix link error 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6149 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-08 17:53:21 +00:00
Cynthia Gu 4680620f8b Change due to the update in adios from 1.5 to 1.6 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6144 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-07 18:19:13 +00:00
Jeongnim Kim c994dffb93 Fix the step overwrite. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6142 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-07 15:22:11 +00:00
Cynthia Gu db80988cdf Change MACRO for consistency 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6133 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-19 15:13:30 +00:00
Jeongnim Kim 8abeaea5bc Fix adios_profile flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6125 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-17 18:41:33 +00:00
Jeongnim Kim 00b8a3d3e1 Remove itself in the includes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6124 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-17 14:35:05 +00:00
Cynthia Gu 957bfc006e change local variable from stack to heap 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6119 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-11 15:56:30 +00:00
Cynthia Gu ce81ebc441 change xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6112 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-09 16:24:16 +00:00
Jeongnim Kim 3f9784f1fd Fix doxygen bug. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6104 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-07 19:11:36 +00:00
Cynthia Gu a618f3564c Change for adios trace 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6103 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 19:02:37 +00:00
Jeongnim Kim a7c04319ba Remove c++11 (got carried away). 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6102 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 16:50:00 +00:00
Jeongnim Kim 6ca6dda03e Update einspline reader to print out BandInfo for the pre/post processing. Prepare composite SPOs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6101 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 16:47:20 +00:00
Jeongnim Kim 01fba83a4a Fix restart. Use boost::property_tree if available. Remove adios read/write for qmc state and random number generator. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6100 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 16:42:14 +00:00
Jeongnim Kim d8b5de914a More cleanup with profile. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6099 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-04 00:17:14 +00:00
Jeongnim Kim bf28a34475 Add Profile class to call profiler, Tau and Vampir. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6098 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-03 19:51:54 +00:00
Cynthia Gu 48f7d75df9 Fix compilation error for ADIOS 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6096 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 19:50:30 +00:00
Cynthia Gu 695fbdb30e Fix compilation error for ADIOS 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6095 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 19:49:37 +00:00
Jeongnim Kim f40cb165f8 Compute the walker distribution before initialization walker controller. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6094 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 18:51:52 +00:00
Jeongnim Kim c1c555cb5d Reformat and use the size change to add to the operator_types[potName]=potType 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6092 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 17:21:55 +00:00
Jeongnim Kim 564a4cf8f1 Ignore comment. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6091 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 16:38:39 +00:00
Jeongnim Kim d2b1102629 Bugfixes with hdf5 restart. Add functions to avoid uisng ADIOS macros. 
PHDF5 is behaving strange and is completely disabled.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6089 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-30 14:27:05 +00:00
Jeongnim Kim 70b37176dc Cleanup with MPC and MPC_CUDA. Remove CUDA compiler guards in 
QMCHamiltonianBase and QMCHamiltonian to enable mixing CPU and GPU
implementations.

MPC_CUDA.cpp uses CPU for the long-range part.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6088 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-30 14:22:52 +00:00
Jeongnim Kim 1ad9745036 Add a test. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6087 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-29 20:04:13 +00:00
Jeongnim Kim d31a0ba60c Add mpi_groups (int) in qmc_common to control output. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6086 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-29 17:37:01 +00:00
Jeongnim Kim a53214c69c Add io_node (bool) to supress output of temporary *.dat files for PP, J1 and J2. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6085 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-29 17:31:31 +00:00
Jeongnim Kim 6eb3c4b022 Put input positions into [0,1) for periodic systems. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6084 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-27 21:50:03 +00:00
Jaron Krogel 1d9a8050d6 add missing files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6080 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-25 18:26:42 +00:00
Jaron Krogel 99f86bc506 spin density estimators and postprocessing 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6079 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-25 17:57:32 +00:00
Jeongnim Kim 2a1b4067fb Add CompositeSPOSetBuilder and fix bug fix in makeClone. 
To use composite spo, create multiple <sposet/>  and use them them.
 <sposet_builder type="bspline"
     href="../lda.pwscf.h5" sort="1" tilematrix="3 0 0 0 3 0 0 0 1" 
     twistnum="0" source="ion0" version="0.10" gpu="yes" precision="float" truncate="yes">
     <!-- create two sposet instead of one for 72 orbitals -->
     <sposet type="bspline" name="spo0" size="36" group="0"/>
     <sposet type="bspline" name="spo1" index_min="36" index_max="72" group="0"/>
 </sposet_builder>
 <sposet_builder type="composite">
   <sposet name="spo-up" size="72">spo0 spo1</sposet> <!-- list the sposet@name created -->
 </sposet_builder>
<determinantset>
   <slaterdeterminant>
     <determinant id="spo-up" group="u" size="72"/> <!-- determinant uses spo-up -->
     <determinant id="spo-up" group="d" size="72"/>
   </slaterdeterminant>
 </determinantset>



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6073 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-18 18:51:05 +00:00
Jeongnim Kim c87fc5aef8 Add myName for the *.bandinfo.dat and stored bspline tables. 
A table describing the bandstructure of ESHDF is printed out, e.g.,
einspline.tile_100010001.spin_0.tw_0.g0.bandinfo.dat
The columns denote
#  Band    State   TwistIndex BandIndex Energy      Kx      Ky      Kz      K1      K2      K3   HalfG 



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6072 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-18 18:44:33 +00:00
Jeongnim Kim 756d023564 Implement evaluate_notranspose for vgl and vgh 
Add component_offsets to remove += in the loop for parallelization.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6070 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-15 15:52:26 +00:00
Jeongnim Kim 752eaf68cc Remove unnecessary data member and allow derived classes to handle what is needed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6069 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 21:57:05 +00:00
Jeongnim Kim 589019b9d2 Remove evaluate functions handled by the base class. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6068 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 21:56:16 +00:00
Jeongnim Kim fd338279f6 Rename BasisSetBase.cpp as BasisSetBuilder.cpp 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6067 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 20:20:31 +00:00
Luke Shulenburger 4323120768 Change to allow minimumtargetwalkers for dmc 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6066 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 17:03:31 +00:00
Jaron Krogel f4b224417f update to createSPOSet interface 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6065 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-14 15:19:55 +00:00
Jeongnim Kim dee7418917 Fix the return value of makeClone. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6064 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-13 18:08:06 +00:00
Luke Shulenburger 98426b83d9 Children should not play with power tools 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6063 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-13 17:32:57 +00:00
Luke Shulenburger a28fb5cf9e Move several statements about supercell (k-vectors and ion positions) into app_log() 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6062 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-13 17:31:18 +00:00
Jeongnim Kim bb6e23eb99 Bug fix with the samples. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6061 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-12 17:21:59 +00:00
Jeongnim Kim a1526c31a1 Add minimumsamples/minimumtargetwalkers to overwrite samples and 
samplesperthred if it is a positive integer and it is larger than samples.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6060 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-12 15:20:31 +00:00
Jaron Krogel f92954d9fd BasisSetBuilders can carry state information about many orbital groups (e.g. spin resolved) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6059 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-11 19:07:31 +00:00
Jeongnim Kim 4f6b31dbcc Move map<string,BasisSetBuilder*> basis_builders inside BasisSetFactory 
Make last_builder static to reuse the last BasisSetBuilder if the name of the sposet_builder is not given.

Introduce sposet_builder and its usage is
<wavefunction name="psi0" target="e">
  <!-- create BasisSetBuilder using sposet_builder@type
       separate SPOSet instantiations from determinant
       any number of sposet can be defined and will be instantiated
  -->
  <sposet_builder type="einspline" href="pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" 
                  twistnum="0" meshfactor="1.0" gpu="no" precision="single">
     <sposet name="updet" size="13" spindataset="0"/>
     <sposet name="downdet" size="12" spindataset="1"/>
  </sposet_builder>
  <determinantset>
     <determinant sposet="updet" size="13" spindataset="0"/>
     <determinant sposet="downdet" size="12" spindataset="1"/>
  </determinantset>
  <jastrow/>
  <jastrow/>
</wavefunction>

<sposet/> can have children nodes to specify what single-particle states to be used either in the energy order
or band order, e.g., 
    <sposet name="updet" size="13">
      <occupation mode="ground" spindataset="0"/>
    </sposet>

Existing inputs for molecular orbitals and einspline orbitals are valid.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6058 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-08 18:05:03 +00:00
Jeongnim Kim 829d8f5958 Check <sposet_builder/> and <determinantset/> to initialize the ionic and electronic systems when they are not explicitly defined. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6057 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-08 17:52:01 +00:00
Jeongnim Kim ba6a226aa0 Fix with cuda to handle multiple blocks. Reconfiguration does not use branchinterval with CUDA. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6056 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-08 17:13:11 +00:00
Jeongnim Kim 2bd0f9e393 Initialize m_context=NULL with the old constructor. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6055 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-07 18:29:51 +00:00
Jeongnim Kim c5a6c2f4d2 Add OhmmsXPathObject constructor that can be used with the current xml node. 
It is expensive and don't abuse it.
OhmmsXPathObject det("//determinant",cur);



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6054 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-07 17:27:49 +00:00
Jeongnim Kim 709fe7329a Einspline adoptors and their readers are modified to create any set of SPOSet from the full set. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6053 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-06 21:01:33 +00:00
Jaron Krogel 8b435f0df8 SPOSetInfo enum name typo fix 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6052 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-06 17:52:31 +00:00
Jaron Krogel adca8d2f57 Changes to how BasisSetBuilders and SPOSets are created and accessed. Also includes implementation of SHO (Spherical Harmonic Oscillator) in SPOSets and Hamiltonian. Unit conversion facilities are now available. 
Changes to BasisSetBuilders and SPOSet creation:
  -BasisSetFactory now only creates one builder of each type
  -the BasisSetBuilder of a given type can be accessed through a global map
  -a BasisSetBuilder and several SPOSets can now be created with the xml input:
    <wavefunction name="psi0" target="e">
      <sposet_collection type="sho">
        <sposet name="normal"  size="10" mass="1.0" frequency="1.0"/>
        <sposet name="low"     size="20" mass="1.0" frequency="0.1"/>
        <sposet name="high"    size="30" mass="1.0" frequency="10.0"/>
      </sposet_collection>
    </wavefunction>
  -SPOSets created in this way must share the same type
  -any SPOSet can be accessed by name through the global get_sposet() function 
  -each BasisSetBuilder has a "states" member that has information about all available basis states
  -information includes index, energy, and energetic degeneracy of the state
  -where supported, SPOSets can be made from arbitrary subsets of basis states
  -subset requests can take the form of index ranges, occupations, index sets, 
   energy cutoffs, energy ranges, or energy sets
  -example syntax is given below:
      <sposet_collection type="spo">
        <sposet name="normal"  size="7"/>
        <sposet name="index_range" index_min="7" index_max="10"/>
        <sposet name="occupation"  occ="111110100010000"/>
        <sposet name="index_set">
          <indices>
            5 8 13 19 33
          </indices>
        </sposet>
        <sposet name="ecut"  ecut="30" units="Ry"/>
        <sposet name="energy_range"  energy_min="-3.0" energy_max="26.0" units="Ha"/>
        <sposet name="energy_set">
          <energies units="eV" matching_tol="1e-6">
            1.3  3.6  5.0  7.9
          </energies>
        </sposet>
      </sposet_collection>

Using Spherical Harmonic Oscillator
  -example input xml for SHO
    <wavefunction name="psi0" target="e">
      <determinantset type="sho">
        <sposet type="sho" name="spo-up" size="7" mass="1.0" frequency="0.2"/>
        <slaterdeterminant>
          <determinant id="spo-up" size="7" spindataset="0"/>
          <determinant id="spo-up" size="7" spindataset="1"/>
        </slaterdeterminant>
      </determinantset>
    </wavefunction>
    <hamiltonian name="h0" type="generic" target="e">
      <extpot type="harmonic_ext" mass="1.0" frequency="0.2"/>
    </hamiltonian>

Unit conversion facilities
  -contained in Utilities/unit_conversion.*
  -can convert units of scalars and vectors
  -use the units enum, convert(), and convert_array() functions
  -conversion examples:
    convert(value,eV,Ha);         // convert from electron-volt to Hartree
    convert_array(my_vector,A,B); // convert from Angstrom to Bohr
    // eV,Ha,A,B and others are in the units enum




git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6051 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-06 17:22:32 +00:00
Miguel Morales f39d17c5fb fixed small error 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6050 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-04 23:30:21 +00:00
Miguel Morales 8cfddc40e5 added 3BodyJ (-add3BodyJ) and numMO (-numMO XXXX) tags to converter 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6049 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-04 23:25:29 +00:00
Cynthia Gu 728289c524 reverse changes for io profile macro in DMC 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6048 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-01 22:25:24 +00:00
Cynthia Gu a5428fbd24 Avoid redundant memory copy for multiple checkpointing IO 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6047 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-01 22:04:03 +00:00
Cynthia Gu f380377b63 Partial fix to remove redundant mem copy when multi io methods are available. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6046 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-01 06:54:01 +00:00
Jeongnim Kim c16f19b2f2 Fix memory leak with HDFWalkerOutput and APP_ABORT_TRACE to report file/line where fatal errors occur. 
Usage,
APP_ABORT_TRACE(__FILE__, __LINE__, "YOUR MESSAGE");


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6045 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-31 20:19:07 +00:00
Jeongnim Kim c07498ebb3 Set qmc_counter=0 before entering loop. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6044 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-31 17:16:01 +00:00
Cynthia Gu 302ac13cca adios restart walkers rewrite 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6043 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-30 19:19:23 +00:00
Cynthia Gu 302cb98fee Adios restart walker_num rewrite 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6042 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-30 17:58:33 +00:00
Cynthia Gu 00e1ed91d4 change Walkers Adios read to be complied to h5 read 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6039 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-29 07:12:39 +00:00
Cynthia Gu 6a9a9ea0e1 fix problem when writing both bp and h5 files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6038 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-29 05:51:21 +00:00
Cynthia Gu c00a9b70a6 uncomment random number read with adios. 
fix error msg in HDFWalkerOutput



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6037 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-29 04:04:12 +00:00
Cynthia Gu bf1ebe44c5 remove #define for io profile in DMC and VMC 
tested on sith w/ and w/o HAVE_ADIOS



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6036 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 21:16:38 +00:00
Jeongnim Kim e972bd8af3 Changes to support changing samples and targetwalkers between qmc sections. 
* Use put function of VMC and DMC to initialize the parameters.
* QMCDriver::put only creates the walkers and do not set any other parameters.
* Optimizers set IsQMCDriver=false



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6035 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 14:34:33 +00:00
Jeongnim Kim c130a9e261 Add MyMethod=0 for the fluctuating pop and 1 for fixed population (reconfiguration="yes") 
and modify WalkerReconfiguration to adapt to the changing targetwalkers.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6034 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 14:23:38 +00:00
Jeongnim Kim e5cc32b830 Missing header without ADIOS. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6033 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 13:21:30 +00:00