Skip to content
Projects
Groups
Snippets
Help
This project
Loading...
Sign in / Register
Toggle navigation
qbox-public
Overview
Overview
Details
Activity
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
0
Issues
0
List
Board
Labels
Milestones
Merge Requests
0
Merge Requests
0
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Charts
Create a new issue
Commits
Issue Boards
Open sidebar
qbox
qbox-public
Commits
32bce6f6
Commit
32bce6f6
authored
Oct 31, 2007
by
Francois Gygi
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
rel1_34_1
git-svn-id:
http://qboxcode.org/svn/qb/trunk@537
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
1e97b61b
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
30 additions
and
29 deletions
+30
-29
Makefile
src/Makefile
+15
-23
notes
src/notes
+13
-4
release.C
src/release.C
+2
-2
No files found.
src/Makefile
View file @
32bce6f6
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.4
6 2007-10-19 16:24:36
fgygi Exp $
# $Id: Makefile,v 1.4
7 2007-10-31 05:15:42
fgygi Exp $
#------------------------------------------------------------------------------
#
include
$(TARGET).mk
...
...
@@ -209,12 +209,13 @@ Base64Transcoder.o: Base64Transcoder.h
Basis.o
:
Basis.h D3vector.h UnitCell.h Context.h
Basis.o
:
D3vector.h UnitCell.h
BasisMapping.o
:
Basis.h D3vector.h UnitCell.h Context.h BasisMapping.h
bisection1.o
:
Context.h Sample.h AtomSet.h Atom.h D3vector.h ConstraintSet.h
bisection1.o
:
Wavefunction.h UnitCell.h Control.h SampleReader.h Basis.h
bisection1.o
:
FourierTransform.h Timer.h SlaterDet.h Matrix.h
bisection.o
:
Context.h Sample.h AtomSet.h Atom.h D3vector.h ConstraintSet.h
bisection.o
:
Wavefunction.h UnitCell.h Control.h SampleReader.h
bisection.o
:
SampleWriter.h Basis.h FourierTransform.h Timer.h SlaterDet.h
bisection.o
:
Matrix.h isodate.h jade.h
BLACSContext.o
:
BLACSContext.h blacs.h
BLACSContext.o
:
blacs.h
BLYPFunctional.o
:
BLYPFunctional.h XCFunctional.h
BLYPFunctional.o
:
XCFunctional.h
BOSampleStepper.o
:
BOSampleStepper.h SampleStepper.h Timer.h
...
...
@@ -279,8 +280,6 @@ CPSampleStepper.o: D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h
CPSampleStepper.o
:
Control.h
Debug.o
:
Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
Debug.o
:
Wavefunction.h UnitCell.h Control.h
DiagCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
DiagCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
DistanceCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
DistanceCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
DistanceConstraint.o
:
DistanceConstraint.h Constraint.h AtomSet.h Context.h
...
...
@@ -318,6 +317,8 @@ IonicStepper.o: ConstraintSet.h Wavefunction.h UnitCell.h Control.h Species.h
isodate.o
:
isodate.h
jacobi.o
:
Context.h Matrix.h blas.h
jade.o
:
Context.h Matrix.h blas.h Timer.h
KpointCmd.o
:
UserInterface.h D3vector.h Sample.h AtomSet.h Context.h Atom.h
KpointCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
LDAFunctional.o
:
LDAFunctional.h XCFunctional.h
LDAFunctional.o
:
XCFunctional.h
ListAtomsCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h
...
...
@@ -353,9 +354,6 @@ MLWFTransform.o: SlaterDet.h Context.h Matrix.h Timer.h jade.h blas.h
MLWFTransform.o
:
D3vector.h BasisMapping.h
MoveCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
MoveCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
MultiDistanceConstraint.o
:
MultiDistanceConstraint.h Constraint.h Atom.h
MultiDistanceConstraint.o
:
D3vector.h
MultiDistanceConstraint.o
:
Constraint.h
Nempty.o
:
Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
Nempty.o
:
Wavefunction.h UnitCell.h Control.h
NetCharge.o
:
Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
...
...
@@ -394,14 +392,14 @@ PSDWavefunctionStepper.o: WavefunctionStepper.h Timer.h
qb.o
:
isodate.h release.h qbox_xmlns.h Context.h UserInterface.h Sample.h
qb.o
:
AtomSet.h Atom.h D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h
qb.o
:
Control.h Timer.h AngleCmd.h AtomCmd.h ComputeMLWFCmd.h MLWFTransform.h
qb.o
:
BasisMapping.h ConstraintCmd.h DistanceCmd.h HelpCmd.h
ListAtoms
Cmd.h
qb.o
:
List
SpeciesCmd.h LoadCmd.h MoveCmd.h PrintCmd.h Qui
tCmd.h
qb.o
:
RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h SetCmd.h Species
Cmd.h
qb.o
:
S
tatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h CellDyn.h SlaterDet
.h
qb.o
:
Basis.h Matrix.h CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixRcut
.h
qb.o
:
Debug.h Ecut.h Ecutprec.h Ecuts.h Emass.h ExtStress.h FermiTemp.h Dt
.h
qb.o
:
Nempty.h NetCharge.h Nrowmax.h RefCell.h Stress.h Thermostat.h ThTemp
.h
qb.o
:
ThTime.h ThWidth.h WfDiag.h WfDyn.h Xc.h
qb.o
:
BasisMapping.h ConstraintCmd.h DistanceCmd.h HelpCmd.h
Kpoint
Cmd.h
qb.o
:
List
AtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h Prin
tCmd.h
qb.o
:
QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h Set
Cmd.h
qb.o
:
S
peciesCmd.h StatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h CellDyn
.h
qb.o
:
SlaterDet.h Basis.h Matrix.h CellLock.h CellMass.h ChargeMixCoeff
.h
qb.o
:
ChargeMixRcut.h Debug.h Ecut.h Ecutprec.h Ecuts.h Emass.h ExtStress
.h
qb.o
:
FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h RefCell.h Stress
.h
qb.o
:
Th
ermostat.h ThTemp.h Th
Time.h ThWidth.h WfDiag.h WfDyn.h Xc.h
qbox_xmlns.o
:
qbox_xmlns.h
QuitCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
QuitCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
...
...
@@ -430,9 +428,6 @@ SampleStepper.o: SampleStepper.h Timer.h Sample.h AtomSet.h Context.h Atom.h
SampleStepper.o
:
D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h
SampleStepper.o
:
Control.h Species.h
SampleStepper.o
:
Timer.h
SampleViewer.o
:
SampleViewer.h D3vector.h Sample.h AtomSet.h Context.h Atom.h
SampleViewer.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
SampleViewer.o
:
D3vector.h
SampleWriter.o
:
SampleWriter.h Context.h Sample.h AtomSet.h Atom.h D3vector.h
SampleWriter.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
SampleWriter.o
:
qbox_xmlns.h
...
...
@@ -442,7 +437,6 @@ SaveCmd.o: D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h Control.h
SaveCmd.o
:
SampleWriter.h isodate.h release.h
SaveCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
scansample.o
:
Timer.h
SDAIonicStepper.o
:
SDAIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDAIonicStepper.o
:
Context.h Atom.h D3vector.h ConstraintSet.h Wavefunction.h
SDAIonicStepper.o
:
UnitCell.h Control.h Species.h AndersonMixer.h
...
...
@@ -506,10 +500,10 @@ test_fftw.o: Timer.h
testFourierTransform.o
:
Context.h Basis.h D3vector.h UnitCell.h
testFourierTransform.o
:
FourierTransform.h Timer.h
testHandler.o
:
StrX.h
TestHandler.o
:
StrX.h
testjacobi.o
:
Timer.h Context.h Matrix.h jacobi.h
testjade.o
:
Timer.h Context.h Matrix.h jade.h
testLDAFunctional.o
:
LDAFunctional.h XCFunctional.h
testMapping.o
:
Basis.h D3vector.h UnitCell.h Context.h
testMatrix.o
:
Timer.h Context.h Matrix.h
testMatrixColumnRotation.o
:
MatrixColumnRotation.h Context.h Matrix.h Timer.h
testMemParse.o
:
StrX.h
...
...
@@ -552,8 +546,6 @@ TorsionConstraint.o: Constraint.h D3vector.h
UnitCell.o
:
UnitCell.h D3vector.h
UnitCell.o
:
D3vector.h
UserInterface.o
:
UserInterface.h
ViewCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
ViewCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
Wavefunction.o
:
Wavefunction.h D3vector.h UnitCell.h SlaterDet.h Context.h
Wavefunction.o
:
Basis.h Matrix.h Timer.h jacobi.h
Wavefunction.o
:
D3vector.h UnitCell.h
...
...
src/notes
View file @
32bce6f6
...
...
@@ -10,8 +10,6 @@ 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.
XMLGFPreprocessor crashes at XMLGFPreprocessor.C:548 on h2o32md.xml files.
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.
...
...
@@ -22,6 +20,12 @@ 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)
...
...
@@ -33,8 +37,13 @@ with srand48(ctxt.myproc()).
Could reinitialize the seed in MDIonicsStepper.C using a common value identical
on all processors.
--------------------------------------------------------------------------------
rel1_34_0
Added kpoints
rel1_34_1
Several bug fixes for kpoint functionality.
CPSampleStepper.C: create wfv if absent.
ChargeDensity.C: increased grid size to avoid aliasing with k!=0
--------------------------------------------------------------------------------
rel1_34_0 (not for distribution)
Added kpoints. This release still has bugs. Not for distribution.
--------------------------------------------------------------------------------
rel1_33_5
removed trailing blanks in *.[Ch] *.mk Makefile
...
...
src/release.C
View file @
32bce6f6
...
...
@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.3
8 2007-10-19 17:37:06
fgygi Exp $
// $Id: release.C,v 1.3
9 2007-10-31 05:13:57
fgygi Exp $
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.34.
0
"
);
return
std
::
string
(
"1.34.
1
"
);
}
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment