Commit 79bbb99c by Francois Gygi

rel1_29_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@463 cba15fb0-1239-40c8-b417-11db7ca47a34
parent e1f77e02
......@@ -13,11 +13,28 @@ memory problems.
Include current energy e0 in arguments of IonicStepper::compute_rp, in
addition to forces f0. Use e0 to backtrack when energy rises in the SDA alg.
Optimal choice of alignment and orthogonalizations in BOSampleStepper.C
--------------------------------------------------------------------------------
Bug in scalapack pdgetri.f (inverse of square matrix)
Added bug fix from J.Langou into local modified copy of pdgetri.f
Must link to local pdgetri.o before the scalapack lib
--------------------------------------------------------------------------------
rel1_29_1
BOSampleStepper.C: use wfmm only when needed. ASP extrapolation implemented.
Activate NTC or ASP extrapolation using debug variable.
XMLGFPreprocessor.C: added tests to avoid div by zero if no local grid
--------------------------------------------------------------------------------
rel1_29_0
BOSampleStepper.C: major rewrite:
added a wf_stepper->preprocess before the itscf loop to
get correct extrapolation when ions move.
Modified NTC extrapolation: activated if NTC_EXTRAPOLATION is found in the
debug variable.
ReadTSC.h: added missing #define statement
Debug.h: modified to take arbitrary strings
jacobi.C: new jacobi diagonalization. activate with ifdef in Wavefunction.C
--------------------------------------------------------------------------------
rel1_28_2
AtomSet.h: initialize nel_ in ctor.
XMLGFPreprocessor.C: use char buffer to read file.
......
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.29 2006-07-21 17:52:50 fgygi Exp $
// $Id: release.C,v 1.30 2006-07-25 01:18:10 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.29.0");
return std::string("1.29.1");
}
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