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24113 Commits

Author SHA1 Message Date
Jeongnim Kim 9a817c51b4 Increment Counter when process(cur) is called. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@367 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 15:04:47 +00:00
Jeongnim Kim 089b52bb66 Use recursive search to find particleset, wavefunction and hamiltonian. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@366 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 15:04:12 +00:00
Jeongnim Kim 7792767807 When the same wavefunction is found, append the components. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@365 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 15:03:36 +00:00
Jeongnim Kim c692d09cc0 When the same name is found, append the components. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@364 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 15:03:21 +00:00
Jeongnim Kim 658c0a3f73 Saving temporary data for fast ratio calculations. May have bugs!! 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@363 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 15:02:37 +00:00
Jeongnim Kim 8ca448da05 put function is empty. Constructor is enough. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@362 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 02:57:00 +00:00
Jeongnim Kim f3563fd417 temporary data ng_in is used to group species. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@361 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 02:56:12 +00:00
Jeongnim Kim 05a2481912 Fix comments. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@360 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 02:54:50 +00:00
Jeongnim Kim b582e1526f Estimators is a pointer not a value. QMCDriver::process consolidates put functions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@359 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 02:53:56 +00:00
Jeongnim Kim ff194266a5 Bugfixes. Hamiltonian needs to be generalized. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@358 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-16 02:52:27 +00:00
Jeongnim Kim 6d4b613d3e Remove unused data. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@357 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:39:37 +00:00
Jeongnim Kim 202c4b63e0 DynProperty contains local-energy data which were appended to Properties. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@356 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:39:21 +00:00
Jeongnim Kim 04a58ff8ac Prepare for ublas and use size_type for the indices. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@355 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:35:01 +00:00
Jeongnim Kim 917853e160 Include QMCHamiltonian.h instead of QMCHamiltonianBase.h 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@354 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:33:56 +00:00
Jeongnim Kim bf5ed6b857 Changes due to OrbitalBuilderBase. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@353 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:33:08 +00:00
Jeongnim Kim 6eee6cbeef Add ParticleSet& targetPtcl and rename wfs_ref as targetPsi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@352 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:30:43 +00:00
Jeongnim Kim 1274f3596c Return types are fixed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@351 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:29:28 +00:00
Jeongnim Kim dc0f76f1a6 New files to define QMCHamiltonian. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@350 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:29:06 +00:00
Jeongnim Kim 68360e5f2f Move QMCHamiltonian class declaration to QMCHamiltonian.h 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@349 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:27:20 +00:00
Jeongnim Kim 7722acbee0 Add comments. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@348 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 23:17:15 +00:00
Jeongnim Kim b90e2ee127 New application classes to handle flexible QMC applications. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@347 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 22:09:07 +00:00
Jeongnim Kim 86d48244d0 Changes due to QMCDrivers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@346 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 22:07:42 +00:00
Jeongnim Kim 2ea9f162c9 Moved from QMC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@345 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 22:06:23 +00:00
Jeongnim Kim 108582f109 Moved from QMC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@344 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 18:17:42 +00:00
Jeongnim Kim 14ca6f0c08 Moved to QMCApp. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@343 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 17:58:36 +00:00
Jeongnim Kim de94bc69e5 Moved to QMCDrivers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@342 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 17:57:58 +00:00
Jeongnim Kim b0c81c3f4a Moved to QMCTools QMCApp. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@341 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 17:56:47 +00:00
Jeongnim Kim a4d0aae594 QMCDriver and its derived classes are moved to QMCDrivers 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@340 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-14 17:56:10 +00:00
Jeongnim Kim 525621593a QMCHamiltonianBase.cpp is replaced by QMCHamiltonian.cpp 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@339 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-13 20:52:33 +00:00
qmc e773ffa449 Multiple wave function/Hamiltonian VMC 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@338 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-13 20:37:12 +00:00
Jeongnim Kim 07ff2fe629 Add new copy to multiply a weight. 
LocalEnergy and keep the size Hvalue equal to H.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@337 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-13 20:02:55 +00:00
Jeongnim Kim d2bc35b999 Fatal spelling error. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@336 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-12 17:08:49 +00:00
Jeongnim Kim 957fe5b835 No use. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@335 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-12 15:10:11 +00:00
Jeongnim Kim dbcf37bd1c Add parse function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@334 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-12 13:24:57 +00:00
Jeongnim Kim 0c2f456b1d *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@333 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-11 18:20:27 +00:00
Jeongnim Kim 22d50d1017 Changes due to multiple H and Psi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@332 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-11 17:23:50 +00:00
qmc 0f1457a089 Changes to handle multiple H and Psi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@331 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-11 17:04:04 +00:00
Jeongnim Kim 47b5ae4a30 A builder class for NumericalOrbitalSet. It uses TriCubicSplineT class. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@330 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-10 22:27:15 +00:00
Jordan Vincent 02c041b3f7 fixed bug 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@329 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-10 21:13:16 +00:00
Jeongnim Kim 6a5010f555 Isolate VMC to move all the walkers at the same time. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@328 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-10 13:30:14 +00:00
Jeongnim Kim bef91b9ea6 Separate dumping to xml file as a function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@327 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-10 13:17:34 +00:00
Jeongnim Kim a02adbba31 Remove blitz objects. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@326 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 20:55:40 +00:00
Jeongnim Kim 0cd146f8ff *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@325 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:55:46 +00:00
Jeongnim Kim 73178b68f8 Add std:: and other minor fixes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@324 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:55:23 +00:00
Jeongnim Kim 4f832dbb85 Correct macro for LIBBLITZ 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@323 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:54:32 +00:00
Jeongnim Kim 133725aeab Remove blitz. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@322 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:53:55 +00:00
Jeongnim Kim bb1a3cc16b gcc3.4 problems. Use "using". 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@321 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:53:28 +00:00
Jeongnim Kim 4aee9adf38 gcc3.4 problems. Add this. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@320 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:52:58 +00:00
Jeongnim Kim ad539745bf Bugfixes and remove OneDimGridBase::index. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@319 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:52:29 +00:00
Jeongnim Kim 3610288c6a Add a template parameter for the grid data of TriCubicSplineT. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@318 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-05-07 16:49:53 +00:00