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Committed Changes Branch: default
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Rev Scores Commit log message Date Author
bbde4d6f0447
Fixed issue with siesta2qmc on certain 64-bit computers.
May 18, 2012
23b454a5588a
Significantly improved the performance of the linear method and of the three-body Jastrow factor. Added some hooks to support analytic derivatives of the kinetic energy, but haven't put in the implementation in any wave functions yet.
May 16, 2012
eeb3cc112365
Changed linear optimization to use new VMC tools.
May 15, 2012
86f00170eeea
Further made decent DMC defaults. Now only timestep is absolutely required.
May 14, 2012
9e5e61ec3e28
Added new semi-automatic behavior for DMC. Still need to default timestep, nstep, nconfig, and nblock.
May 14, 2012
34d25221c000
Added ability for optimize_method to generate its own configs automatically. It should now run for many systems correctly without any options.
May 14, 2012
4d28152913d6
Added some defaults for VMC. It will now run reasonably with no options selected.
May 11, 2012
576382d5c896
Implemented Cyrus's linear method.
May 11, 2012
2d322635dd35
removed stochastic reconfiguration method, since it's superseded by the linear method.
May 11, 2012
b7947dca2181
Improved linear method a bit.
May 11, 2012
86e81e5aec95
Implemented first stab at Cyrus's Linear method. Seems to work, at least more or less.
May 10, 2012
f0c992db690d
Added tag v0.96.2 for changeset e73e412fe1ba
May 10, 2012
e73e412fe1ba
Further improvements to stochastic reconfiguration method.
May 4, 2012
896830663369
Added -molecule flag to siesta2qmc to force interpretation as a molecule.
Apr 22, 2012
887fd48aa19d
Added molecule detection for siesta2qmc.
Apr 21, 2012
b50acdccefab
Added resolution option for abinit2qmc2
Apr 10, 2012
b8b5a7813432
Added MO analysis to siesta2qmc, made some tweaks to stochastic_reconfiguration so that it's more stable, but less efficient.
Apr 9, 2012
4be3aad8b296
Gaussian->qwalk converter, debug for Gaussian 09 input Files related: $QWALKSRC$/converter/{g032qmcmain.cpp, g03tools.cpp} Bugs: The output (or log) file format is slightly different for g09, compared to g03 In g032qmcmain.cpp /*************************************************** * modified by Yanbin, 03/16/2012 * change "keyin" variable: * Gaussian 09, the line in the log file is changed to * "AO basis set in the form of general basis input (Overlap normalization):" * Original
Mar 23, 2012
d43a85900a8b
Siesta2qmc now reads the .ion files instead of the ORB files, since SIESTA doesn't generate the ORB files any more.
Mar 21, 2012
b005ca0d6ce7
Improved siesta conversion and stochastic reconfig stuff
Mar 21, 2012
3823e1dab6e9
merging of current code and my fixes
Mar 14, 2012
e4c3e29673a8
Changes to restore proper function to all-electron numerical spline basis sets.
Mar 14, 2012
7debee9c563f
Fixed a bug where sometimes optimize_method would fail for no reason.
Mar 13, 2012
57bdad2149c6
Added siesta2 option for siesta2qmc
Mar 5, 2012
ba292c7a7a3f
Added tag v0.96.1 for changeset 255380258672
Feb 22, 2012
 
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