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qbox
qbox-public
Commits
79bbb99c
Commit
79bbb99c
authored
Jul 25, 2006
by
Francois Gygi
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rel1_29_1
git-svn-id:
http://qboxcode.org/svn/qb/trunk@463
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
e1f77e02
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src/notes
+17
-0
release.C
src/release.C
+2
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src/notes
View file @
79bbb99c
...
...
@@ -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.
...
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src/release.C
View file @
79bbb99c
...
...
@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.
29 2006-07-21 17:52:5
0 fgygi Exp $
// $Id: release.C,v 1.
30 2006-07-25 01:18:1
0 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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