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6905 Commits

Author SHA1 Message Date
Paul Kent 7835580ae4 Human readable list of notable updates since last release. My NEXUS description is lacking. 2017-06-16 16:06:54 -04:00
Paul R. C. Kent 4f8de2fbfc Merge pull request #268 from ye-luo/fix-restart-tolerance 
Increase restart check tolerance. Closes #258
 2017-06-16 13:48:34 -04:00
Ye Luo 072d3dead9 Increase restart check tolerance 
Printout is more verbose.
Check up to 7th digit after the decimal.
 2017-06-16 10:20:36 -05:00
Mark Dewing d18821fd74 Merge pull request #265 from ye-luo/fix-force-unit-test 
Use full precision in ForceCeperley::InitMatrix
 2017-06-15 08:06:18 -05:00
Ye Luo 070588e261 Use full precision in ForceCeperley::InitMatrix 2017-06-14 23:00:03 -05:00
Mark Dewing 3fc9456f9d Merge pull request #264 from prckent/no_flux_in_qe_tests 
Remove unreliable flux from this shorter test with QE wavefunctions
 2017-06-14 14:44:37 -05:00
Paul Kent 0decd4a9c4 Remove unreliable flux from this shorter test 2017-06-14 14:39:00 -04:00
Paul R. C. Kent 7acc72738b Merge pull request #263 from markdewing/dmc_unit_test 
Add unit tests for DMC walker propagation
 2017-06-14 13:07:28 -04:00
Mark Dewing 288973ac45 Add unit tests for DMC walker propagation 
Use some simplified wavefunctions for testing - constant orbital (gradient is zero)
and linear orbital (gradient is constant).

The methods in LinearOrbital contain abort statements so only the ones strictly
needed for the unit tests are added.  There is some implementation in 'evaluate',
but since it's not called by these tests, it may not be completely correct.

Move return statements in ConstantOrbital to the end of the function.
 2017-06-14 10:43:53 -05:00
Mark Dewing ef1451cac5 Merge pull request #262 from jtkrogel/dev 
nexus: better guard for structure file and internal consistency
 2017-06-12 16:03:55 -05:00
Jaron Krogel db77f3dd5b nexus: better guard for structure file and internal consistency 2017-06-12 14:25:04 -04:00
Mark Dewing 8a2b859d8d Merge pull request #261 from prckent/no_flux_for_short_tests 
Remove flux estimator from short tests
 2017-06-11 18:43:57 -05:00
Paul Kent c991e4cc98 Remove flux estimator from short tests 2017-06-11 14:26:32 -04:00
Paul R. C. Kent c79a2aedfd Merge pull request #260 from markdewing/estimator_info 
Output more information for estimator failures
 2017-06-09 16:41:05 -04:00
Mark Dewing e2e3810a69 Output more information for estimator failures 2017-06-09 15:01:18 -05:00
Paul R. C. Kent 7b9a9753ca Merge pull request #256 from ye-luo/guard-too-large-rcut 
Print error when Rcut > WS radius in Jastrow.
 2017-06-08 09:58:44 -04:00
Ye Luo c663c07151 Print error when Rcut > WS radius in Jastrow. 2017-06-07 23:35:12 -05:00
Mark Dewing 19302f9ba3 Merge pull request #255 from prckent/mkl_manual 
Using Intel MKL with gcc in manual
 2017-06-07 15:09:59 -05:00
Paul R. C. Kent 259d67fe3f Merge pull request #254 from markdewing/ecp_read2 
Initialize is_open value in ReadFileBuffer.
 2017-06-07 15:55:51 -04:00
Mark Dewing 5ae4be2d05 Allow reuse of ReadFileBuffer. 
If a file has been opened using ReadFileBuffer, close it and clear the buffer
before opening the new file.
Add a unit test for the re-open case.
Make get_file_length const, as it does not modify the class.
 2017-06-07 13:04:32 -05:00
Paul Kent 007554f217 Using Intel MKL with gcc in manual 2017-06-07 13:35:40 -04:00
Mark Dewing d8e30aaf3f Initialize is_open value in ReadFileBuffer. 
Address comments in issue #253.
 - initialize the value of is_open to false by default
 - Update the filename in the APP_ABORT messages
 - change get_file_length to be a member function.
 2017-06-07 11:55:12 -05:00
Paul R. C. Kent d6174e5c92 Merge pull request #252 from ye-luo/restart-test 
Fix the dependency of checking tests in restart.
 2017-06-06 10:01:00 -04:00
Ye Luo 7700a96a40 Fix the restart test on GPU. 
GPU doesn't like a fake run as scratch space needs to be ready before an evaluation of hamiltonian.
 2017-06-05 23:00:17 -05:00
Ye Luo ec69258328 Fix the dependency of checking tests in restart. 2017-06-05 21:29:32 -05:00
Paul R. C. Kent 8176a042d7 Merge pull request #251 from markdewing/ecp_read 
Refactor ECPComponentBuilder::parse and add tests
 2017-06-05 17:48:07 -04:00
Mark Dewing 4b76afad97 NULL-terminate buffer when reading PP file. 2017-06-05 16:02:41 -05:00
Mark Dewing 66be924290 Merge pull request #250 from ye-luo/branch-cutoff 
Change flag name to branching_cutoff_scheme.
 2017-06-05 14:27:05 -05:00
Mark Dewing f74f9531ac Refactor ECPComponentBuilder::parse and add tests 
To make it easier to test, split off the functionality of ECPComponentBuilder::parse related
to reading the PP file into a separate function.
Create a general class (ReadFileBuffer) that reads a file on node 0 and broadcasts the
contents to all other MPI nodes.
 2017-06-05 14:17:55 -05:00
Ye Luo b8b558ea83 Change flag name to branching_cutoff_scheme. 2017-06-05 12:55:30 -05:00
Paul R. C. Kent f374e18070 Merge pull request #242 from ye-luo/branch-cutoff 
Modify DMC branch cutoff and population control
 2017-06-05 12:45:18 -04:00
Paul R. C. Kent 63bb56bb3c Merge pull request #249 from ye-luo/restart-test 
Add a restart test
 2017-06-05 12:38:02 -04:00
Ye Luo b5f5894918 Add eq ref to branch cutoff schemes. 2017-06-04 22:08:12 -05:00
Paul R. C. Kent f7e08da46c Merge pull request #244 from QMCPACK/longer-dmc-test 
Make short-bccH_1x1x1_ae-dmc_sdj-1-16 test longer
 2017-06-04 12:53:18 -04:00
Ye Luo f606af443d Add Troubleshooting tests in the manual. 2017-06-04 00:20:38 -05:00
Ye Luo 98c104e910 Integrate restart test. 2017-06-04 00:00:46 -05:00
Ye Luo f18dfb6c33 Update the bccH_1x1x1_ae reference values. 
All use 0.01 time step. ref/short/long are all updated.
 2017-06-02 16:56:01 -05:00
Ye Luo def317872e Add a switch to select branching cutoff scheme. 
BranchingCutoffScheme = classic(default), UMR, ZSGMA, YL
 2017-06-02 13:46:52 -05:00
Ye Luo 20e7829219 make short bccH_1x1x1_ae dmc test 4x long. 
Reference error bar adjusted.
 2017-06-02 10:38:48 -05:00
Ye Luo 5f23f975ba Update size-consistent branch cutoff scheme. 
The scheme is cutoff=sqrt(variance)*min(targetSigma, sqrt(1.0/tau))
 2017-06-02 09:22:55 -05:00
Paul R. C. Kent 91cf18aecf Merge pull request #247 from jtkrogel/dev 
nexus: forbid bundling sims that depend on each other
 2017-06-02 08:19:56 -04:00
Ye Luo 2c1d06aa4e Use tstep=0.01 in short bccH_1x1x1_ae dmc tests. 
Samples in short tests were not decorrelated with tstep 0.001.
The reference value was not updated as the time step bias is very small.
 2017-06-01 21:08:29 -05:00
Ye Luo 4c1545458b Adjust branch cutoff definition. 
1) Fix an inconsistency in branch cutoff in resetRun.
2) Adjust cutoff definition back to min(targetSigma*sigma,2.5/tau)
The old code used sqrt(sigma) assuming sigma is variance but the defintion was switching back and forth between standard deviation(sigma) and variance.
 2017-06-01 19:18:25 -05:00
Mark Dewing 063e6f2958 Merge pull request #243 from markdewing/python_module_present 
Add check for python modules for estimator tests.
 2017-06-01 16:55:59 -05:00
Mark Dewing 1dc5a99cc6 Merge pull request #240 from atillack/SUMMIT_BUILD 
Updates for smoother compilation on ppc64le (SummitDev) architecture.
 2017-06-01 16:13:07 -05:00
Jaron Krogel 828a88fae1 nexus: forbid bundling sims that depend on each other 2017-06-01 16:30:34 -04:00
Andreas Tillack 24775d1038 Updated build recipe for OLCF SummitDev to use new CUDA_ARCH variable and elimated additional compiler version output. 2017-06-01 16:09:02 -04:00
Mark Dewing bc13815d17 Merge pull request #246 from jtkrogel/dev 
nexus: fix for net_spin="low" in generate_physical_system
 2017-06-01 13:06:50 -05:00
Ye Luo 509f5de062 Correct the cached variable description. 2017-06-01 12:47:35 -05:00
Ye Luo 5c68932740 Add CUDA_ARCH flag to switch in cmake. 
sm_20 was removed.
 2017-06-01 12:42:44 -05:00