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2503 Commits

Author SHA1 Message Date
Ken Esler bb8244e4dc Added a Communicator* argument to TimerManager::print() so we can add up data from all the processors. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2589 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-13 01:56:57 +00:00
Ken Esler 4f68d02ec5 Improved optimization flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2588 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-13 00:53:53 +00:00
Ken Esler 59c28ff79d Fixed syntax errors. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2587 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-12 02:08:22 +00:00
Ken Esler 712b16e528 Adding additional timer. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2586 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-11 23:37:50 +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
Ken Esler db8ac8e229 Adding a new timer class and timer manager. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2584 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-11 02:35:07 +00:00
Ken Esler 46bcb3609a Adding routine to return the cell radius. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2583 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-11 01:54:33 +00:00
Jeongnim Kim 6c85f34412 Comment out unused objects. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2582 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 16:11:29 +00:00
Jeongnim Kim 3aedaef92c Bugfix. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2581 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 15:48:30 +00:00
Jeongnim Kim 825466bca9 Remove and disable Poly Jatrow. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2580 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 15:46:57 +00:00
Jeongnim Kim 272fde1dc4 temporary commit to fix bugs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2579 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 15:38:07 +00:00
Jeongnim Kim a8fd9d07df Change the addComponent and prepare for optimization. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2578 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 13:34:56 +00:00
Jeongnim Kim 8e5399eec2 Add WMFunctorSet for optimization. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2577 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 13:33:19 +00:00
Jeongnim Kim 3cf7b180dc Add Cusp to the inner class. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2576 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 13:32:04 +00:00
Ken Esler f92e8589a9 Removed extraneous setting of k-points. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2575 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 01:44:40 +00:00
Ken Esler 0d552a2ca6 Updated an evaluation function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2574 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-08 01:43:23 +00:00
Jeongnim Kim 31defa2140 Use addFunc instead of insert. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2573 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 22:19:19 +00:00
Jeongnim Kim 7b372b7617 Use addFunc instead of insert. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2572 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 22:13:34 +00:00
Jeongnim Kim c927cad585 Change using addFunc instead of insert. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2571 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 22:07:54 +00:00
Jeongnim Kim 605657a41f Add size() const to return the total number of species. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2570 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 21:59:41 +00:00
Jeongnim Kim bf4bde729f Use addFunctor instead of insert. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2569 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 21:58:36 +00:00
Jeongnim Kim 684d138c51 Remove insert and use addFunc to handle orbitals. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2568 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 21:57:22 +00:00
Jeongnim Kim 6d2c9005cc Prepare for the new xml process. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2567 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 21:56:03 +00:00
Jeongnim Kim 7b1331a9b5 Add print function and move cusp-condition check to builder. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2566 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-07 21:54:28 +00:00
Ken Esler e0936987ac Real orbitals now make use of +k/-k pairs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2565 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 22:31:21 +00:00
Ken Esler 9be2456180 Working on fixes for +k,-k pairs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2564 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 21:20:37 +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 048c719f79 Do not invert the detrminant again. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2562 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 17:26:58 +00:00
Ken Esler 66976140f1 Added forgotten reference designators to eval e2iphi functions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2561 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 15:24:07 +00:00
Ken Esler 4748f007cf Changed name of e2iphi to eval_e2iphi to avoid potential variable name conflicts. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2560 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 15:13:41 +00:00
Ken Esler e3476ca055 Adding single-precision version of e2iphi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2559 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 15:12:42 +00:00
Ken Esler da91da0dda Adding a helper for quickly evaluating e^{i \phi}. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2558 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-04 15:10:40 +00:00
Jeongnim Kim 7dc556361a Enable Nrule. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2557 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-03 19:52:38 +00:00
Jeongnim Kim 3a4af4aae9 Remove duplicate and move ENABLE_SMARTPOINTER to the main config.h. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2556 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-04-03 18:00:08 +00:00
Jeongnim Kim ce36451f54 Enable derivatives. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2555 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-28 13:45:28 +00:00
Jeongnim Kim a217397ff1 Changes for derivatives. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2554 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-28 13:45:09 +00:00
Jeongnim Kim 39b1d387e8 Bugfix. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2553 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-27 14:23:08 +00:00
Jeongnim Kim a9fddc5228 Add a function so that the compile can proceed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2552 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 20:17:43 +00:00
Jeongnim Kim 5f7279e379 Add data members to handle derivatives. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2551 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 20:15:37 +00:00
Ken Esler 853d96b175 Added RmaxFixed definition to DCuspCorrectionDEFunctor to allow gcc to compile. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2550 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 16:10:46 +00:00
Ken Esler f41063c8b7 Added missing semicolon. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2549 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 16:06:03 +00:00
Ken Esler a6329f9d3c Added function to tile ion positions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2548 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 15:29:48 +00:00
Ken Esler df5f746764 Simplified and removed conditional from BsplineFunction evaluate derivatives function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2547 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 14:25:30 +00:00
Ken Esler b09f6cbea4 Single-character error. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2546 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-26 14:20:46 +00:00
Ken Esler 0d60666ab2 Hopefully fixed parameter derivative evaluation for BsplineFunctor. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2545 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-25 21:08:02 +00:00
Jeongnim Kim 315a242c60 Overwrite values to make CuspCorrectionFunctor be short-ranged based on the cutoff radius. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2544 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-24 15:54:03 +00:00
Jeongnim Kim 9db66feb0c Code to debug analytic radial functors for Jastrow. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2543 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-20 23:21:09 +00:00
Jeongnim Kim d7314a6c94 Derived classes from DiffOrbitalBase for one- and two-body JastrowOrbital. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2542 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-20 20:21:57 +00:00
Jeongnim Kim 2c6e7c66c2 Moved PadeBuilder.cpp. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2541 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-20 20:21:21 +00:00
Jeongnim Kim cbd9ee8532 Move PadeBuilder to Experimental. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2540 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-03-20 20:21:05 +00:00