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262 Commits

Author SHA1 Message Date
Jeongnim Kim 46c8cc5cbb Add a compiler flag distable WS cell checking. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3313 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-10-30 00:22:11 +00:00
Jeongnim Kim 18c00515ee Add -g to intel compilers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3078 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-09-04 17:03:10 +00:00
Jeongnim Kim c8dbfa33cc Issue fatal errors when boost or hdf5 is not found. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2924 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-07-28 14:07:26 +00:00
Jeongnim Kim bd22ab0e8f Add HAVE_ACML and HAVE_MKL to config.h so that we can use vectorized version. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2923 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-07-25 19:05:35 +00:00
Jeongnim Kim daef6f244c Add CheckCCompilerFlag.cmake to check compiler flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2877 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-07-19 18:42:58 +00:00
Jeongnim Kim 89dd24de61 Add APP_PRECISION. To replace OHMMS_PRECISION later. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2802 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-07-09 19:07:35 +00:00
Jeongnim Kim e8ce4440ce Add HAVE_EINSPLINE_EXT which is set to 1 when libeinspline is provided externally. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2771 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-06-26 15:30:20 +00:00
Jeongnim Kim 539d173d84 Build einspline library if the library is not provided and source is found. 
Add processor detection mainly for Intel processors.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2713 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-06-01 20:57:35 +00:00
Jeongnim Kim 41f3a1686a Build einspline if the source tree is found. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2692 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-05-14 14:52:41 +00:00
Jeongnim Kim 5d19413baa Update on SGI Altix. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2687 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-05-13 18:12:10 +00:00
Jeongnim Kim 07368c6147 Try to compile einspline library if missing. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2686 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-05-13 14:48:20 +00:00
Jeongnim Kim c41598436a Fix einspline problem. Needs to be verified with einspline library. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2632 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-23 17:22:40 +00:00
Ken Esler a500d90a4f New timers appear to be working. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2585 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-11 03:04:10 +00:00
Jeongnim Kim 8d82acf0cf Cache cmake flags to overwrite the first cmake. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2563 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 17:31:32 +00:00
Jeongnim Kim c615f27f1d Fixes for the system where intel compilers are automatically detected. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2483 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-02-23 17:49:49 +00:00
Jeongnim Kim 7983b4d3dc Add a macro for config.h to enable parallel phdf5. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2468 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-02-22 03:16:19 +00:00
Jeongnim Kim 6e84c02e64 Fix for cygwin 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2459 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-02-19 04:06:34 +00:00
Jeongnim Kim ddb49c55d5 Add checking round function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2451 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-01-18 15:09:05 +00:00
Jeongnim Kim 078ca173a5 Unify intel compiler detections. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2435 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-12-06 20:20:41 +00:00
Jeongnim Kim 0f7153791b Critical change:QMCPLUSPLUS_VERSION_MINOR=4. The versions are used to 
keep track I/O versions.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2327 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-11-23 16:51:16 +00:00
Jeongnim Kim 3cc6dea5a7 Add Jaguar directive. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2243 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-10-10 17:23:18 +00:00
Jeongnim Kim 82fe7a021d Make QMC_COMPLEX=0 as the default. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2186 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-09-07 20:42:45 +00:00
Jeongnim Kim b7a5e47fa3 remove boost compilation. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2185 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-09-07 16:07:59 +00:00
Jeongnim Kim 53f2d377b8 Comment out einspline for now. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2173 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-08-21 19:17:24 +00:00
Ken Esler e1c07fda83 We now handle tiling of the primitive cell in EinsplineSetBuilder. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2162 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-08-08 19:39:55 +00:00
Ken Esler 8a0ab327e3 The orbitals are now actually read in and splines constructed with libeinspline. Evaluations are not completed, yet. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2153 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-08-06 22:53:29 +00:00
Ken Esler c893984d40 Adding a skeleton of EinsplineSetBuilder. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2150 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-08-06 14:44:26 +00:00
Ken Esler 74fa0a0a23 Adding a set of files for a single-particle orbital set using the einspline B-spline library. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2147 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-08-04 15:40:54 +00:00
Jeongnim Kim d8883e79a4 Change defaults. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2032 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-05-31 21:19:20 +00:00
Jeongnim Kim 1a36edcde8 Add GTK search. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2023 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-05-28 13:42:06 +00:00
Jeongnim Kim b12bde9587 Typo. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2020 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-05-24 16:46:07 +00:00
Jeongnim Kim fa30cbfe51 Add ZLIB_HOME to the path. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2014 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-05-22 16:35:35 +00:00
Jeongnim Kim 8d016d7e96 Move up SK_RECURSIVE to the top level. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1987 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-05-09 14:31:02 +00:00
Jeongnim Kim 8a3ca542dc Add mkl to Darwin. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1844 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-03-13 18:16:14 +00:00
Jeongnim Kim 861c5cf0ee Testing subversion. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1584 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-01-04 19:41:39 +00:00
Jeongnim Kim bafb29fd45 Reorder and add new options. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1536 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-11-23 23:00:56 +00:00
Jeongnim Kim 99b3922310 Add MPIP_PROFILE to the option. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1422 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-10-23 21:08:08 +00:00
Jeongnim Kim 6be6d16070 cmake does not accept ++ for IF/ENDIF 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1403 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-10-18 21:16:26 +00:00
Jeongnim Kim 3d2435ac53 Fix cmake bugs with qmcPlusPlus -> qmcpack. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1402 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-10-18 21:13:15 +00:00
Jeongnim Kim 83792366e1 use qmcpack as the project name and add environment checkings for QMC_MPI, QMC_OMP and QMC_ASYNC_COLLECT. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1401 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-10-18 20:57:15 +00:00
qmc 3c80363576 Some changes to QMCInterface that generate filenames in parallel 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1311 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-09-04 16:01:08 +00:00
qmc cce1360de1 Some changes to QMCInterface 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1290 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-08-19 19:25:41 +00:00
Jeongnim Kim 1e6fd6f6f9 Check env for QMC_COMPLEX and compilers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1165 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-06-19 22:00:41 +00:00
qmc b67e764585 ready for major update; modified estimators 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1090 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-06-08 15:03:10 +00:00
qmc 73843c6b01 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1066 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-06-05 20:02:37 +00:00
Jeongnim Kim 328e68f902 Add QMC_COMPLEX to handle complex wavefunctions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@982 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-04-14 21:54:50 +00:00
Jeongnim Kim ef6a02c446 Add -DAPPNAMESPACE=qmcplusplus. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@974 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-04-09 22:20:46 +00:00
Jeongnim Kim ac75225020 Add QMC_OMP option. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@882 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-01-22 22:32:58 +00:00
Jeongnim Kim 45a300c614 Fink link problem on SGI Altix. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@805 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-18 18:10:18 +00:00
Jeongnim Kim 4b6b76c3de QMCPLUSPLUS_RELEASE is used to remove the codes under development. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@798 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-17 17:29:59 +00:00
Jeongnim Kim 443524e7f0 Add QMC_BUILD_STATIC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@794 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-17 03:38:21 +00:00
Jeongnim Kim 5791163839 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@760 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-02 22:23:38 +00:00
Jeongnim Kim 94d88ec4df Add szlib search for hdf5 compiled with szlib (e.g. cu.ncsa). 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@757 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-10-31 00:36:31 +00:00
Jeongnim Kim ad4ab48f9a check blitz/sprng if boost is not found. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@627 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-09-04 17:50:29 +00:00
Jeongnim Kim 6e9ab0f744 Add zlib. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@626 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-09-04 17:48:03 +00:00
Jeongnim Kim 5e9f1fe656 Add ORTHO 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@447 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-07-07 18:52:14 +00:00
Jeongnim Kim d3de39a9fd Add boost. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@200 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-19 00:04:38 +00:00
Jeongnim Kim 7d8a83fcb5 Add BITS to work with both 32/64 bit systems. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@165 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-12-17 20:47:23 +00:00
Jeongnim Kim 34c0f90fe1 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@71 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-09-30 15:42:16 +00:00
Jeongnim Kim 3d126bd78a *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@67 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-09-29 21:18:41 +00:00
qmc 3ac9295ef5 fixed spelling 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@50 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-09-20 17:50:28 +00:00
Jeongnim Kim cb7d66f5af Initial revision 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-08-24 19:21:10 +00:00