Commit 79bbb99c by Francois Gygi


git-svn-id: 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
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
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
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");
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment