af65faad22
Try to add tau. Still not working properly.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3781 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-21 15:49:24 +00:00
5ae29e704d
Add tau stuff and built-in library libtau.a. Not fully tested yet with openmp+mpi.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3780 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 22:19:07 +00:00
62b79a61f6
Always use VMCSingleOMP. Tau-related fixes.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3779 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 22:10:03 +00:00
c896a57ff1
Bugfix.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3778 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 22:08:17 +00:00
bde0d2fef1
Add tau support.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3777 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 19:42:21 +00:00
536160fd15
Added TAU_PROFILE to the functions.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3776 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 17:23:57 +00:00
9442b2d7af
Add profiler stuff.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3775 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 11:58:44 +00:00
0ce154406b
Move memory check from the main.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3774 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 11:58:22 +00:00
d7499cfed5
Add tau interfaces.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3773 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 11:54:42 +00:00
d37a1965ec
bug fix for helium wf. and e - He potential
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3772 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-20 03:55:59 +00:00
fadf2aa129
Update toolchain file on Kraken.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3771 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-19 18:58:51 +00:00
a203983803
Bugfix and add guards for research stuff.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3770 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-17 11:53:38 +00:00
df2751cf84
Adding atomic orbital class for hybrid representation.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3769 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-15 21:37:26 +00:00
66c6c83c15
clean up unused file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3768 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-14 23:22:54 +00:00
dd544be746
MPI version performs as expected. This should compile and run correctly
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3767 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-11 09:31:43 +00:00
ed81bea710
Forward Walking in HDF5 may be done. I will continue to test.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3766 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-11 07:58:27 +00:00
5b8f62992f
forward walking and trialDMC correction forward walking agree! next up hdf5 version.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3765 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-11 05:41:45 +00:00
c54ec0d668
small fix
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3764 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 23:04:43 +00:00
3929fcaf02
All Forward Walking estimators disagree.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3763 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 20:16:33 +00:00
14a2e24be8
Add toolchains for Kraken (teragrid, Cray XT5).
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3762 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 18:26:25 +00:00
eb74e1bbb2
oops
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3761 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 17:09:14 +00:00
4ca361973c
Should be working now. Input looks like:
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Can't seem to run it immediately after another block.
<qmc method="fw" >
<parameter name="rootname">al9.dbug.s001</parameter> <!-- root nome of .storedConfig.h5 file -->
<parameter name="numbersteps">100</parameter> <!-- # of steps back in history to forward walk-->
<parameter name="skipsteps">1</parameter> <!-- Does nothing now-->
<parameter name="verbose">0</parameter> <!-- lots of debuggy chatter -->
<estimator name="forwardwalking"/> <!-- special estimator that includes obs^2 for each variable to get error -->
</qmc>
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3760 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 08:19:45 +00:00
c99bbfc059
no crashing. still testing, seems to work (so far).
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3759 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 07:28:31 +00:00
28aa7ff58f
RealType not return_t in drivers
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3758 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 01:03:27 +00:00
02da0fa970
incremental progress. close to working
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3757 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-10 01:02:05 +00:00
6134201f81
beginning to build framework for hdf5 FW analysis.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3756 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-09 04:37:54 +00:00
3c1658301e
fixed indexing error
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3755 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 22:21:03 +00:00
6c8edc9ce2
fixed indexing error
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3754 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 22:17:57 +00:00
74d5178434
indexing error
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3753 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 21:18:48 +00:00
a852ddf76c
Bugfix with the h5group.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3752 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 19:26:28 +00:00
5e9e77dfee
Write more stuff and set the variance using the variance runnig average during the warmup.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3751 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 19:15:23 +00:00
fa9ca6032a
added dimension to hdf5 output (just in case)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3750 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 18:30:08 +00:00
da1ac1ba26
move to allgatherv instead of gatherv then bcast for communication
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3749 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 18:18:58 +00:00
a609a0c7fd
Add VarianceHist to accumulate the variance.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3748 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-08 16:07:32 +00:00
79baa9df49
sign error in DD. cleaned some.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3747 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 22:17:03 +00:00
e2327e4b7e
I think this is changing the file name.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3746 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 22:06:08 +00:00
9a8843c17c
Damped Dynamics uses analytic gradient
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3745 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 20:52:41 +00:00
515f62854c
adding WFMC files (Neutrino Project)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3744 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 20:12:03 +00:00
cb438d4a14
removing wfmc files from VMC. will be committed to another location
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3743 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 20:10:17 +00:00
1dafc8fb7e
Do not load when the walker stack is empty.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3741 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 13:58:28 +00:00
e022612d7e
Adding HDF5 storage for configurations, IDs, and ParentIDs.
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Debugged on squid. Should work.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3740 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-07 07:08:20 +00:00
2553b7eb8f
Single Node HDF5 Forward Walking record exists. Still need to gatherv across nodes for MPI.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3739 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-06 16:40:52 +00:00
5a59c4ffa6
Removed cerrs from experimental code
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3738 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 21:07:12 +00:00
28e18063ed
Use master log stream.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3737 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 20:36:57 +00:00
4f13cc55b8
Remove non-local updates.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3736 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 20:15:20 +00:00
9e3ddfe97a
Merged non-local and local updates using QMCUpdateBase::UseTMove
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3735 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 20:14:56 +00:00
af5baa3350
Make the fast (partial grad) update the default and use local/non-local merged methods.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3734 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 20:04:30 +00:00
87cee2cf67
Merged non-local update for slow DMCUpdatePbyP.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3733 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 20:03:23 +00:00
9434aaea59
Ready to remove non-omp QMC drivers.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3732 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 19:57:05 +00:00
659516eaf0
Remove print statements.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3731 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2009-04-05 19:56:08 +00:00
Jeongnim Kim