Commit 6c2ea275 by Francois Gygi

rel1_11_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@141 cba15fb0-1239-40c8-b417-11db7ca47a34
parent c39c9b84
......@@ -40,27 +40,40 @@ the load command or the set wf_dyn MD command. Should implement a block_wf cmd.
Note: when building for release on /usr/apps, the LD_LIBRARY_PATH var will
determine library search path, even if makefile specifies another path.
In 1_9_0: running PSDA steps followed in the same run by MD/MD steps
causes a seg fault.
Created a libxerces-c.a using objects in $XERCESCDIR/lib and linked statically.
This will avoid the problem of needing libxerces-c.so when using qbox.
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rel1_10_0 (not for release)
rel1_11_0
BOSampleStepper: changed to do extrapolation and ionic move before
smoothing the wf. Uses wf velocity if available. Creates it if not
Included PSDA wf stepper.
BO dyn Works ok with PSDA.
Tested 1pe vs 2pe on CH4 BO dynamics: ok.
Corrected bug in SampleReader.C (reading of wf velocity, appeared in rel1_9_0)
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rel1_10_0 (not for release) (Note: known bugs)
Complete rewrite of the SampleStepper hierarchy, including CP and BO classes.
Runs CP and BO/SD and BO/PSD tests ok. No extrapolation of wavefunctions yet.
Note: wavefunction extrapolation implemented yet.
Planned work: interchange nite iterations and ionic move in BO stepper, so
that the wfs at the end of the iteration are the GS for the ionic positions at
the same time.
XML files: a <description> tag (optional) was added to the sample.xsd file
to include any information about the sample that a user may want to include.
Bug in SampleReader.C: reading of density matrix for the
wavefunction velocity is incorrect. Causes out of sync MPI call and Abort
Corrected in 1_11_0 (candidate)
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rel1_9_0
rel1_9_0 (Note: known bugs)
Large file support (LFS): LFS is not correctly supported for <iostream> in icc
and gcc 3.2. A workaround is implemented in SaveCmd.C, Wavefunction.C,
SlaterDet.C. The workaround is activated by defining the USE_CSTDIO_LFS macro.
Occupation numbers moved to the SlaterDet class.
Occupation numbers are not fixed to 2.0 anymore. Load and save now use
occupation numbers.
Bug in SampleReader.C: reading of density matrix for the
wavefunction velocity is incorrect. Causes out of sync MPI call and Abort
Corrected in 1_11_0 (candidate)
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rel1_8_2
Fixed problem with wfvtmp in SampleReader: cannot load sample and
......
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