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57 Commits

Author SHA1 Message Date
Ye Luo 38112115bd Change ENABLE_AA_SOA flag to ENABLE_SOA. 2017-07-11 20:10:51 -05:00
Ye Luo dee745e569 Fix usebuffer=yes in optimization. 2017-07-02 10:55:13 -05:00
Ye Luo ef98e41929 Disable molecular orbitals in SoA builds. 2017-07-01 01:03:00 -05:00
Ye Luo 22d9f68cc1 Disable usebuffer=yes in optimization. 
Causing segfault in DiracDeterminantBase during He tests.
 2017-07-01 01:00:11 -05:00
Ye Luo 98c104e910 Integrate restart test. 2017-06-04 00:00:46 -05:00
Mark Dewing f2d8ca7480 Add example prefix to He examples. 
Add the prefix "example_" to the He example test names to make it easier to
include or exclude tests that come from the examples.
 2017-04-13 14:53:10 -05:00
Ye Luo f9a409197b Update the reference H2O DMC energy, issue #77. 2017-01-19 19:32:52 -06:00
Mark Dewing 9889f665e4 For complex builds, skip AFQMC tests. 
Also print a warning message.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7378 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-22 21:09:21 +00:00
Mark Dewing 876ed0afbb Replace WITH_ with BUILD_. 
For the variables BUILD_AFQMC and BUILD_FCIQMC


git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7351 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-15 20:37:57 +00:00
Mark Dewing f2fa41296b Add test for AFQMC n2_vdz example. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7349 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-15 17:13:17 +00:00
Miguel Morales 420bbb8ac8 beta version of afqmc code 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7274 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-23 19:34:04 +00:00
Ye Luo 47907130a4 add spin polarized qe tests. qe test set is complete. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7088 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-08-25 23:01:41 +00:00
Ye Luo 758846504b Initial pw.x -> pw2qmcpack.x -> QMCPACK tests. 
use examples/solids/dft-inputs to generate h5 and run the tests in tests/solids/LiH_solid_1x1x1_pp
cmake -D QE_BIN=your_qe_binaray_folder .. to activate these tests.
use ctest -R qe to run the tests.

Also includes:
clean up redundant CMake function definitions in examples/CMakeLists.txt tests/system/CMakeLists.txt, move to CMake/macros.cmake
add CMake/run_qe.cmake to run pw.x and pw2qmcpack.x
add utils/clean_and_link_h5.sh to associate QE run and QMCPACK run



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7076 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-08-24 03:41:52 +00:00
Mark Dewing 5836d80b9b Add tests for examples. 
The main purpose is to ensure that the examples stay updated and continue
to work when the code changes.

The test names start with "example_" and also add the "example" label.
They can be run with either "ctest -R example" or "ctest -L example".


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6959 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-06-01 16:24:28 +00:00
Mark Dewing 05e4735ed9 Move H2O molecule example to subdirectory, and add He atom examples. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6952 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-27 21:46:26 +00:00
Paul Kent befeacc438 Partial move of tests: 
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
Paul Kent fdc09d9349 Added tests for splines and LiH solid at 3 different k-points/twists 
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
Paul Kent 8db82f6282 Typo 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6516 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-07-20 23:45:48 +00:00
Paul Kent 23bda0fd40 Testing. Yes we can. 
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
Luke Shulenburger 295c372e0a input files for generating the LiH trial wavefunction 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6507 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-07-09 21:47:42 +00:00
Luke Shulenburger caa2160da1 Simple example of molecular H2O 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6478 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-05-29 22:42:22 +00:00
Luke Shulenburger 3d9f332399 Simple example primitive cell of LiH 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6477 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-05-29 22:21:25 +00:00
Paul Kent f25f6a2878 Move older example files to attic archive 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6472 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-05-29 16:16:10 +00:00
Cynthia Gu 02c9fe817c change for staging 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6270 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-03-17 20:38:38 +00:00
Cynthia Gu 718da87ff2 fix dimension in adios xml file 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6215 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-07 21:54:06 +00:00
Cynthia Gu fecc5eea6b fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6213 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 22:06:57 +00:00
Cynthia Gu 405332a68c fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6212 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 22:06:34 +00:00
Cynthia Gu 5a198c86bb fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6211 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 22:06:13 +00:00
Cynthia Gu 0c74442686 fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6210 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 22:05:31 +00:00
Cynthia Gu b2888684f9 fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6208 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:53:26 +00:00
Cynthia Gu b36fb47992 fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6207 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:53:08 +00:00
Cynthia Gu 01ea2b4d07 fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6206 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:52:51 +00:00
Cynthia Gu 2d1866b21e fix xml label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6205 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:52:32 +00:00
Cynthia Gu 6d64563884 fix xml lable 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6204 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:52:08 +00:00
Cynthia Gu 9c7a3f462b redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6203 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:45:56 +00:00
Cynthia Gu 84fd19485d redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6202 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:45:41 +00:00
Cynthia Gu 1e2f76ce68 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6201 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:45:26 +00:00
Cynthia Gu c82b272aa6 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6200 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:45:09 +00:00
Cynthia Gu 0d44b518a5 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6199 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-06 16:44:41 +00:00
Cynthia Gu fa59161cb8 redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6197 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 21:51:33 +00:00
Jeongnim Kim bd31c6980a Update URLs for the big files. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6175 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-21 18:18:52 +00:00
Cynthia Gu cad142f6d7 add new example w/ adios 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6170 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-15 18:29:14 +00:00
Cynthia Gu a4c080c1ef add new example w/ adios 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6169 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-15 18:28:50 +00:00
Cynthia Gu 2d24e19638 add new example w/ adios 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6168 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-15 18:27:40 +00:00
Cynthia Gu 1b49f100d4 add adiosinit label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6165 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:32:02 +00:00
Cynthia Gu d338481de7 add adiosinit label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6164 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:31:41 +00:00
Cynthia Gu 47f131fbd8 add adiosinit label 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6163 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-14 16:31:17 +00:00
Cynthia Gu c42b8a737b change xml 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6111 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-09 16:23:30 +00:00
Cynthia Gu 3669b48b62 seperate checkpoint write and read method in xml files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6031 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-28 02:06:31 +00:00
Jeongnim Kim ca09399735 Cynthia Gu 
zg1@ornl.gov
Add graphite test case for adios
Add c20 test case for adios
Add AdiosWalkerInput for restart



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6006 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-18 20:46:51 +00:00