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qbox
qbox-public
Commits
f6cd6300
Commit
f6cd6300
authored
Dec 02, 2003
by
Francois Gygi
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rel1_11_1
git-svn-id:
http://qboxcode.org/svn/qb/trunk@151
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
cb09db7c
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3 changed files
with
7 additions
and
6 deletions
+7
-6
SampleReader.C
src/SampleReader.C
+1
-2
WavefunctionHandler.C
src/WavefunctionHandler.C
+1
-4
notes
src/notes
+5
-0
No files found.
src/SampleReader.C
View file @
f6cd6300
...
...
@@ -3,7 +3,7 @@
// SampleReader.C:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SampleReader.C,v 1.1
1 2003-12-02 20:26
:05 fgygi Exp $
// $Id: SampleReader.C,v 1.1
2 2003-12-02 22:39
:05 fgygi Exp $
#include "Sample.h"
...
...
@@ -372,7 +372,6 @@ void SampleReader::readSample (Sample& s, const string uri, bool serial)
{
// receive density_matrix
vector
<
double
>
dmat_tmp
(
sd
->
nst
());
cout
<<
" SampleReader: dmat.size()="
<<
dmat_tmp
.
size
()
<<
endl
;
sd
->
context
().
dbcast_recv
(
sd
->
nst
(),
1
,
&
dmat_tmp
[
0
],
1
,
0
,
0
);
sd
->
set_occ
(
dmat_tmp
);
...
...
src/WavefunctionHandler.C
View file @
f6cd6300
...
...
@@ -3,7 +3,7 @@
// WavefunctionHandler.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: WavefunctionHandler.C,v 1.
7 2003-10-02 17:35:51
fgygi Exp $
// $Id: WavefunctionHandler.C,v 1.
8 2003-12-02 22:39:05
fgygi Exp $
#include "WavefunctionHandler.h"
#include "Wavefunction.h"
...
...
@@ -284,9 +284,6 @@ void WavefunctionHandler::endElement(const XMLCh* const uri,
assert
(
sd
!=
0
);
sd
->
context
().
dbcast_send
(
dmat
.
size
(),
1
,
&
dmat
[
0
],
1
);
sd
->
set_occ
(
dmat
);
//for ( int i = 0; i < dmat.size(); i++ )
// cout << "WavefunctionHandler: dmat: " << i << " " << dmat[i] << endl;
}
else
if
(
locname
==
"grid_function"
)
{
...
...
src/notes
View file @
f6cd6300
...
...
@@ -43,6 +43,11 @@ determine library search path, even if makefile specifies another path.
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.
--------------------------------------------------------------------------------
rel1_11_1
Fixed uninitialized var eta_ in MDIonicStepper that caused errors on AIX.
Known problem: elan allocation failure on mcr when writing h2o64 sample
using 140 tasks on 70 nodes.
--------------------------------------------------------------------------------
rel1_11_0
BOSampleStepper: changed to do extrapolation and ionic move before
smoothing the wf. Uses wf velocity if available. Creates it if not
...
...
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