scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
9,559 Commits 5 Branches 23 Tags 570 MiB
Commit Graph

9559 Commits

Author SHA1 Message Date
Ye Luo 264ce357be Update manual. 2018-08-03 13:30:56 -05:00
Ye Luo 16fb856dc8 Merge remote-tracking branch 'github/develop' into bgq_config 2018-08-03 13:19:36 -05:00
Ye Luo c44f853d5e cmake only once. 2018-08-03 13:18:22 -05:00
Ye Luo ec1f4dba3b Prevent CMAKE_EXE_LINKER_FLAGS getting longer. 2018-08-03 13:14:40 -05:00
Paul R. C. Kent ad0d4e52b7
Merge pull request #953 from markdewing/spline_lapl_space 
Fix BG/Q unit tests
 2018-08-03 13:46:24 -04:00
Mark Dewing aca4715de6 Change BG/Q toolchain so cmake need only run once. 
Put CMAKE_*_FLAGS variables in the cache so they are available immediately to the rest
of the CMake script.

See
https://stackoverflow.com/questions/11423313/cmake-cross-compiling-c-flags-from-toolchain-file-ignored
for more information
 2018-08-03 16:56:51 +00:00
Paul R. C. Kent c97443ff0b
Merge branch 'develop' into spline_lapl_space 2018-08-03 11:45:31 -04:00
Mark Dewing 6d30d418ca Update bspline test generator script. 
Move the VectorSoaContainer changes from the test to the generation script.
 2018-08-03 10:17:05 -05:00
Ye Luo 796a3214a8 Fix spline2 unit test. 2018-08-02 22:26:01 -05:00
Mark Dewing 76553cc13a Choose better box vectors for test. 
The previous box vectors would lead to a pathological result (rc=0), which would
give an inverse cutoff of inf.  On some platforms this becomes a NaN and causes
test failures.
 2018-08-02 14:19:30 -05:00
Mark Dewing b23691b8ec Fix spline test for SoA and BGQ. 
Increase num_splines to ensure correct alignment on BG/Q.

Rearrange the test accesses to gradients and hessians to match the SoA layout.

Should fix #941
 2018-08-02 11:04:00 -05:00
Ye Luo 5b6fb4435e
Merge pull request #949 from jtkrogel/cleanup_csrmc 
Remove CSRMC files
 2018-08-02 10:18:21 -05:00
Paul R. C. Kent e720de157e
Merge branch 'develop' into cleanup_csrmc 2018-08-02 10:18:03 -04:00
Paul R. C. Kent 18e157f8a9
Merge pull request #946 from ye-luo/rename-classes 
Rename base classes
 2018-08-02 10:17:48 -04:00
Ye Luo 26f6867364
Merge branch 'develop' into rename-classes 2018-08-02 08:49:11 -05:00
Ye Luo a1cf158b72
Merge pull request #952 from QMCPACK/master 
Changes from rc v3.5.0
 2018-08-02 08:48:50 -05:00
Mark Dewing ff2a71cded Allocate more space for laplacian in spline test. 
The laplacian is stored as x, y, and z components during the spline evaluation and
summed into the x component at the end.    Need to allocate more space for it in the unit test.
 2018-08-02 08:45:52 -05:00
Ye Luo 1009b07ad6
Merge pull request #950 from QMCPACK/rc_350 
Rc 350
 2018-08-01 17:48:30 -05:00
Paul R. C. Kent 6b1d7d7b85
Add arxiv link to APW paper 2018-08-01 17:04:03 -04:00
Paul Kent f3c4229ee4 Nexus testing, typos 2018-08-01 17:02:36 -04:00
Paul R. C. Kent a72f5c8fe8
Merge branch 'develop' into rename-classes 2018-08-01 16:47:48 -04:00
Paul Kent 2033ea4a9e Fix link 2018-08-01 16:39:05 -04:00
Paul Kent 0574d6e938 Improve CHANGELOG 2018-08-01 16:37:10 -04:00
Paul Kent 12a520fe84 Changelog for v3.5.0 2018-08-01 15:45:56 -04:00
Paul R. C. Kent 1b028a62fa
Merge pull request #944 from anbenali/Manual_LCAO_features 
Manual for PBC gaussians for gamma Kpoint
 2018-08-01 13:46:42 -04:00
Jaron Krogel 59bc47e466 Remove CSRMC files 2018-08-01 13:21:31 -04:00
Paul R. C. Kent b18d0f2424
Merge branch 'develop' into Manual_LCAO_features 2018-08-01 11:53:07 -04:00
Paul Kent ad6d6a0ef2 Cleanup, sharpen text, remove duplication 2018-08-01 11:50:14 -04:00
Paul Kent 8430f02650 Fix cross references unrelated to this PR 2018-08-01 09:56:50 -04:00
Ye Luo fdc7beeb27 Rename OrbitalBuilderBase to WaveFunctionComponentBuilder. 2018-07-31 18:30:37 -05:00
Ye Luo c4bc4caf9a Change OrbitalComponent to WaveFunctionComponent. 2018-07-31 18:12:31 -05:00
Ye Luo 01858d468f Rename (Diff)OrbitalBase to (Diff)WaveFunctionComponent. 2018-07-31 18:09:52 -05:00
Ye Luo 57029a261a Rename SPOSetBase to SPOSet 2018-07-31 17:53:44 -05:00
anbenali e0433e58c8 Manual for PBC gaussians for gamma Kpoint 2018-07-30 19:14:52 -05:00
Paul R. C. Kent 86b3d08719
Merge pull request #939 from ye-luo/interchange-ion-electron-in-NLPP 
Remove neighbourlist in distance tables
 2018-07-30 18:50:40 -04:00
Ye Luo ce49086068
Merge branch 'develop' into interchange-ion-electron-in-NLPP 2018-07-30 15:30:16 -04:00
Paul R. C. Kent 7ec504de1b
Merge pull request #940 from ye-luo/BGQ-helper-script 
Fix BGQ runjob helper script
 2018-07-30 10:39:02 -04:00
Ye Luo f76b72cea6 Fix BGQ runjob helper script. 2018-07-30 08:34:56 -05:00
Ye Luo c95e1103c7 Remove unused PairDataType struct in DistanceTableData 2018-07-29 19:33:55 -05:00
Ye Luo 24c64814d6 Update comments. 2018-07-29 11:42:58 -05:00
Ye Luo ef5d6c522f Update Sandbox. 2018-07-29 09:29:28 -05:00
Ye Luo 519939f141 Minor change. 2018-07-29 00:19:07 -05:00
Ye Luo 6c01ac7507 Correct the sign. 2018-07-29 00:01:36 -05:00
Ye Luo a4325bdd72 Remove the eI neighbor list in SoaDistanceTableBA. 2018-07-28 23:18:06 -05:00
Ye Luo 08b0988d39 Interchange the ion and eletron loops in NLPP. 2018-07-28 21:56:52 -05:00
Mark Dewing 98ca2cc7b5
Merge pull request #938 from ye-luo/unsafe-assume-align-simd-copy 
Remove unsafe alignment assumption in simd::copy_n
 2018-07-26 21:37:40 -05:00
Ye Luo 383b9e818d Remove unsafe alignment assumption in simd::copy_n 2018-07-26 21:09:13 -05:00
Ye Luo b0f4d0aac0
Merge pull request #933 from PDoakORNL/enable_mkl_docs 
Enable mkl docs
 2018-07-19 09:29:36 -05:00
Ye Luo 06b482111e Merge remote-tracking branch 'github/develop' into enable_mkl_docs 2018-07-19 08:39:21 -05:00
Ye Luo db273c7a97
Merge pull request #935 from prckent/random_repeatability 
Add deterministic test of mt19937 random generator
 2018-07-19 08:39:06 -05:00