165095c5e3
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6647 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-12-17 19:49:11 +00:00
bdb293ce88
CS bug fix for measuring observables other than the energy.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6646 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-12-17 19:47:24 +00:00
b2159444ef
Final Converters for FMO-QMC - with QMC ESP charges and Full VSVB
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6639 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-12-16 19:27:21 +00:00
3c6b0ed9c8
Added APP_ABORT in case multiple openMP threads are enabled
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6638 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-12-16 18:08:52 +00:00
25c42b85f3
CSVMC update all and update all with drift should work without openMP. CSVMC pbyp with drift fast being debugged.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6636 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-12-16 18:01:13 +00:00
1b712c6ea3
significantly reduced the memory usage of 3B-Jastrow by replacing two mapping tables with function calls.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6619 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-11-14 06:16:19 +00:00
1cff1201fa
matrix building used by wf optimization is threaded with OMP. Very useful when optimizing many parameters like in the three body Jastrow.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6618 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-11-14 03:40:11 +00:00
33c96e23a0
Rename all tests with short- or long- prefix. Can now easily specific short tests via ctest -R short
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6604 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-20 21:34:18 +00:00
e53e7b635b
minor change.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6601 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-18 04:33:49 +00:00
254e20d464
merge a patch to work with LLVM on Mac using Intel compilers 16 from jnkim.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6600 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-18 04:08:48 +00:00
6ddf212c3d
cslinear now compatible with traces, added error trap to alert future conflicts, removed unused traces scaffolding from EstimatorManager
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6597 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-13 15:38:08 +00:00
4f06ac4f65
fix a bug in the spline initialization. Avoid crashing ctest.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6595 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-12 20:30:36 +00:00
1668b7f113
fixed CMake/IntelCompilers.cmake for setting proper macros based on CPU flags.
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fixed a printf syntax and argument mismatch.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6592 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-04 22:37:56 +00:00
622a8929f4
Merging CMake_cleanup branch into trunk
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6583 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-09-25 18:06:38 +00:00
b94ab7d967
Cleaner error checks and compatibility of CUDA 6.5. Incorporating Ye's changes in rev. 6497 in GPU precision branch.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6578 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-09-23 21:08:58 +00:00
92fb9692e5
Added checks of total samples to every test system (should catch thread and mpi config issues that might cause statistical tests to pass incorrectly)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6576 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-09-22 19:49:00 +00:00
3a0a0a8b2b
Add weight check for to ensure expected total walker count. e.g. Not running wrong number of threads
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6571 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-09-10 18:23:31 +00:00
16912722a2
Partial testing update. Adds bccH, diamondC 2 & 4, hcp Be, monoclinic O VMC total energy checks with jastrows.
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Short and long versions. Short tests run in a few seconds. Long intended to be run as "monthlies"
To be fixed: Long tests will currently timeout unless ctest given new timeout, e.g. ctest --timeout 36000
To be fixed: Check samples in scalar files to check for setup/execution/threading issues
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6567 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-09-08 22:23:58 +00:00
39e0648bf0
Bugfix for a memory allocation problem that can result in segmentation fault. Added safety checks.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6563 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-28 15:44:33 +00:00
befeacc438
Partial move of tests:
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Files moves to tests directory
Tests still run from src/QMCApp/test
Skip molecular tests with CUDA build
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6557 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-17 19:51:53 +00:00
d0d704f013
Bugfix for an incorrectly templated kernel (evaluateHybridPolyReal_kernel) when lmax=8
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6553 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-08-13 23:21:31 +00:00
fdc09d9349
Added tests for splines and LiH solid at 3 different k-points/twists
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Added test for failure with complex twist but use of real build
Added test for complex build specific test with complex twist
Gaussian basis tests only run for real build
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6533 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-31 20:52:01 +00:00
fe8ed7ee7d
Tweaks/bugfixes around TEST_MAX_PROCS
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6517 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-21 19:20:36 +00:00
23bda0fd40
Testing. Yes we can.
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Gaussian all electron and pseudopotential tests vs Hartree-Fock numerical results
Tests are setup and described in src/QMCApp/test/CMakeLists.txt
+Jaron's comparison tool check_scalars.py
Only tested on Linux/Mac. Will need tidying, shorter macros.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6515 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-20 23:43:19 +00:00
cf9b9c66e3
Typo fix
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6510 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-07-14 19:38:37 +00:00
0ba7445f34
Revert changes to main branch.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6486 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-17 22:52:08 +00:00
095b3b5589
Alternate interface-friendly definitions
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6485 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-17 21:45:37 +00:00
0566669c71
Migrated Einspline initialization to interface..
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6484 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-17 21:41:18 +00:00
a73efb9073
Typo fix
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6483 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-16 14:59:04 +00:00
10e650638a
Write Tile Matrix to app_log instead of standard error
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6482 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-03 20:32:15 +00:00
50df84427f
eliminate block time print from vmc, remove bare MPI_Wtime() calls
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6481 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-02 20:40:35 +00:00
c482124549
Do not print trace setup & status information when not tracing
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When tracing, only master thread prints
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6479 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-29 23:09:22 +00:00
87a63e5bb8
Adding an example test that uses check_scalars.py
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6470 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-26 18:57:48 +00:00
6d8a6e673b
Bugfix. Missing SIMD, BLAS definitions under at least OS X gcc 4.9.2 build.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6467 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-26 12:43:17 +00:00
c8705e8a68
einspline cleaned up in the branch but to be checked.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/cleaning_einspline@6461 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-22 22:03:59 +00:00
776e1a891a
add UHF support for GamesAsciiParser
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6457 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-05-07 17:15:32 +00:00
324a3644cb
Bug fix; the initialization with parallel io did not initialize aux containers for single precision solids; Bug fixed by JK.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6452 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-21 20:53:21 +00:00
22785f2fa3
Memory usage has been reduced by approximately 2/3 through commenting the resize of large unused matrices in the determinants.
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When ZVZB forces and stresses are ready for deployment, R. Clay will take care of those matrices.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6451 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-20 05:50:43 +00:00
18ee57abb3
Fix the bug that optimization paramaters are invoked from the second iteration.
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Now the user input parameters are effective from the first iteration of an xml loop for optimization.
Move and rename convertPos function in QMCWaveFunctions/SplineC2XAdoptor.h to Lattice/CrystalLattice.h as toUnit_floor.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6450 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-20 05:35:12 +00:00
3610041f40
Chiesa Correction files uk.g???.dat are dumped only by the master thread on io nodes after every optimization step.
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TaskIDs of slave threads in the TwoBodyJastrowOrbital are fixed -1.
no need to switch back and forth io_node flag around copy.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6449 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-18 05:22:48 +00:00
1604dc723c
avoid the redundant calculation of the ion-ion distance table during cloning.
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eliminate the data race during cloning for LCAO calculations.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6448 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-17 03:01:43 +00:00
313902a6cb
move stopOptimization() to the omp region
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6447 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-14 19:58:02 +00:00
c12f51d382
added comments
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6446 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-10 00:24:43 +00:00
67b29dc875
Connot call auxHevaluate() in initWalkers() because the walkers are not initalized
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6445 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-10 00:21:52 +00:00
8c2f4a5123
Speed up the PPPG case of apply_bc in ParticleBConds3D.h with QPX for IBM only.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6444 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-08 02:10:00 +00:00
55c5cccd89
parallelized LongRange/LRBreakup.h QMCDrivers/CloneManager.cpp with OMP for fast initialization.
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made app_log() thread safe when it's turned off by tossing all the message in Utilities/OhmmsInform.cpp
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6443 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-04-08 01:55:21 +00:00
e2c5763d1f
enable reads of "large" (>10MB) gaussian wfs. restricts us to libxml 2.7+
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6423 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-01-21 19:55:45 +00:00
146c7cfda0
fixed bug in backflow with psp
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6415 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-12-09 02:21:54 +00:00
dbed6ec842
Fixed bug in Cartesian Tensor triple derivative definition
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6414 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-12-08 22:30:01 +00:00
fbe779bcce
Compile fix for revs. 6402 and 6399
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6403 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-19 18:28:35 +00:00
Raymond Clay