Commit ab303e33 by Francois Gygi


git-svn-id: cba15fb0-1239-40c8-b417-11db7ca47a34
parent ab2345e7
Functions such as Context::dbcast_send take int arguments that are not const.
This precludes invoking dbcast_send with an argument declared const int.
Must modify all Context members to have const int arguments.
XMLGFPreprocessor uses Allgather to send xmlcontent to all tasks, which is
unnecessary since the parser is only created on task 0 (for now)
gfdata matrix used in XMLGFPreprocessor uses a single-row context. May be
preferrable to use a single-column context when nst is small to avoid
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: calculation starts if ref_cell is defined but not cell. Crash in FFT.
Bug in scalapack pdgetri.f (inverse of square matrix)
Added bugfix from J.Langou into local modified copy of pdgetri.f
Must link to local pdgetri.o before the scalapack lib
Note: this is fixed in the new scalapack-1.8.0
A bug in pzheev makes the calculation of lrwork incorrect: crashes with
"xmmrd2 out of memory" message. Need to use
an explicit formula instead of querying by calling first with lrwork=-1
lrwork= 1 + 9*n_ + 3*mloc_*nloc_;
Fedora 6 on melodie: rebuilt blacs and scalapack. Use gfortran instead of g77
(g77 is not included in FC6)
Check for potential problem in MDIonicStepper.C: random numbers used in the
Lowe and Andersen thermostats may differ on different nodes.
drand48() is used only in SlaterDet::randomize, where it is initialized
with srand48(ctxt.myproc()).
Could reinitialize the seed in MDIonicsStepper.C using a common value identical
on all processors.
Wavefunction.C: fixed incorrect XML comments
Basis.C: fixed warning message printed by all tasks when k out of BZ.
AtomSet.C, SpeciesCmd.C: modif to always print species info when a species is
defined, i.e. also when loading from a sample file.
WavefunctionHandler.C: fixed for compilation on BG/L
......@@ -3,10 +3,10 @@
// release.C
// $Id: release.C,v 1.40 2007-11-29 08:33:28 fgygi Exp $
// $Id: release.C,v 1.41 2007-12-15 00:59:56 fgygi Exp $
#include "release.h"
std::string release(void)
return std::string("1.34.2");
return std::string("1.34.3");
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