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24113 Commits

Author SHA1 Message Date
Jeongnim Kim dc479243a2 Add Any2GridBuilder and Non-local Pseudopotential class. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@267 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:55:34 +00:00
Jeongnim Kim 40ae5e311f Add distance-table evaluators with PBC. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@266 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:53:31 +00:00
Jeongnim Kim cba35f8191 Use iterator and dereference instead of for-loop. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@265 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:52:37 +00:00
Jeongnim Kim 2d684ec5ce Enable sharing of the DiractDeterminant object for distinct spin configuration. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@264 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:50:28 +00:00
Jeongnim Kim e39153fe28 Add the baseclass, OhmmsElementBase, so that TrialWaveFunction can manage the list 
dynamically.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@263 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:49:38 +00:00
Jeongnim Kim 92af458165 Add a container for the Single-Particle-Orbital representations. 
Not used yet but reserved to management of SPOs cleanly.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@262 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:48:44 +00:00
Jeongnim Kim d07f9ae08a Modify checking. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@261 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:47:05 +00:00
Jeongnim Kim bebf32d2e7 Default hdf ids are set to -1 and used by the destructor. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@260 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:46:48 +00:00
Jeongnim Kim 7c481a3503 Clean up and bug fixes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@259 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:46:00 +00:00
Jeongnim Kim 5cb5fb8932 Choice for the radial grids is available: LogGrid, LogGridZero and LinearGrid. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@258 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:45:34 +00:00
Jeongnim Kim 47b2cda957 A RGFBuilderBase (Radial-Grid-Functor) that maps a mixture of Gaussian/Slater/Pade 
to a Numerial Radial Grid.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@257 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-04 14:03:20 +00:00
Jeongnim Kim fb10411c53 Handles atomicBasisSet(previously basis) with mixed radial orbitals. 
For each species,
<atomicBasisSet name="casino-G2" angular="spherical" type="Gaussian" elementType="Li" normalized="yes">
 <basisGroup rid="abc" n="0" l="0" type="Gaussian|Slater|Pade"/>
</atomicBasisSet>

What the attributes (tentative) mean
angular: spherical -> gaussian expansion, m=0,1,-1,...l,-l
                      except for l=1, m=1,-1,0 (x,y,z)


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@256 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-01 15:51:36 +00:00
Jeongnim Kim 2e9976680c Documentation. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@255 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-04-01 15:43:13 +00:00
qmc c18af514b7 Cleaning scopes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@254 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-15 19:18:17 +00:00
qmc 26eaba3fb2 Moving functions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@253 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-15 19:17:54 +00:00
Jeongnim Kim c87fa5aba5 Fix I/O error for mpi jobs. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@252 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-15 14:53:25 +00:00
Jeongnim Kim 19acd94c67 Bug fixes with deque. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@251 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-15 03:19:22 +00:00
Jeongnim Kim e9a28dfe74 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@250 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 23:16:49 +00:00
Jeongnim Kim eb442fd8f5 Swap the declarations. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@249 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:36:50 +00:00
Jeongnim Kim 556950bf2b Add print function for debug. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@248 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:18:44 +00:00
Jeongnim Kim 85f7df277b Abort gracefully. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@247 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:18:13 +00:00
Jeongnim Kim a2b13966dd Add functions to enable additional write/read to the configuration file. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@246 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:17:12 +00:00
Jeongnim Kim 2fd5584c32 Enable reset function to optimize determinants. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@245 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:15:28 +00:00
Jeongnim Kim 7ff2fb218b reset function for optimizations is implemented. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@244 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:15:00 +00:00
Jeongnim Kim eee0e51b7b GaussianBasisSet is taken out to Numerics. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@243 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:14:22 +00:00
Jeongnim Kim 4050b08acf Commented unnecessary line. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@242 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:13:53 +00:00
Jeongnim Kim 0e6012fcfb reset function is implemented. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@241 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:13:26 +00:00
Jeongnim Kim 42ec9c2714 Capbility to optimize the exponents of the Slater orbitals is added but commented out for the moment. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@240 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:12:36 +00:00
Jeongnim Kim 507ab945be Add atomicBasisSet to the valid tags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@239 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 21:08:27 +00:00
Jeongnim Kim d0668276c9 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@238 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 18:14:01 +00:00
Jeongnim Kim f0b1e0a05f Add serial/parallel abort function. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@237 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 17:19:16 +00:00
Jeongnim Kim 666aaeaa25 Write/Read information of the branching conditions. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@236 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-14 14:56:27 +00:00
Jeongnim Kim 058fcbff95 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@235 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-13 23:55:47 +00:00
Jeongnim Kim 6eba4b6986 Introduced RadialOrbitalBase to handle generic transformations on the grid. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@234 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-13 23:55:27 +00:00
Jeongnim Kim dcdbdb296e *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@233 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-13 17:30:59 +00:00
Jeongnim Kim a7e0f87c17 Problems with parallel random number generators for boost::random. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@232 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-11 16:01:40 +00:00
Jeongnim Kim ffba8247a6 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@231 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-09 22:09:17 +00:00
Jeongnim Kim d075d4ae6e Move activeIndex and activePos to ParticleSet. 
Move makeMove and acceptMove to ParticleSet.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@230 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-09 14:34:30 +00:00
Jordan Vincent af38cf5046 Changed implementation of Ge CPP 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@229 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-09 04:53:23 +00:00
Jeongnim Kim 11defe71d3 Use private class to handle RadialPotentialSet to avoid conflicts. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@228 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-08 23:23:09 +00:00
qmc a9b5aadbe8 Implementation non-local psedupotential. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@227 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-08 23:16:34 +00:00
Jeongnim Kim 8d7005c44f *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@226 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-08 20:52:06 +00:00
Jeongnim Kim 55ec98a13c Not used anymore. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@225 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-08 20:50:28 +00:00
Jeongnim Kim aa1855677f Simplify. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@224 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-08 20:49:42 +00:00
Jeongnim Kim ae224716c5 add dgemv. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@223 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-08 16:10:32 +00:00
Jordan Vincent 5a2cbb4fdf For the case where UseWeight = false, set the weight for the energy to be 0.0 and the weight for the variance to be 2.0/Tau. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@222 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-01 19:13:49 +00:00
Jordan Vincent 1e5689881d Linear combination of Chebyshev polynomials Jastrow 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@221 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-01 19:01:55 +00:00
Jordan Vincent 5df95ef4ee RPA form: u(r) = A/r[1-exp(-r/F)] 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@220 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-03-01 02:52:42 +00:00
Jeongnim Kim be3cfc842c *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@219 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-28 19:42:06 +00:00
Jeongnim Kim 330745af54 Autoconfig/automake files. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@218 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-26 20:35:17 +00:00