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qbox-public
Commit 32bce6f6 by Francois Gygi
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rel1_34_1 


git-svn-id: http://qboxcode.org/svn/qb/trunk@537 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 1e97b61b
Showing with 30 additions and 29 deletions
src/Makefile
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.46 2007-10-19 16:24:36 fgygi Exp $
# $Id: Makefile,v 1.47 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 ListAtomsCmd.h
qb.o: ListSpeciesCmd.h LoadCmd.h MoveCmd.h PrintCmd.h QuitCmd.h
qb.o: RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h SetCmd.h SpeciesCmd.h
qb.o: StatusCmd.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 KpointCmd.h
qb.o: ListAtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h PrintCmd.h
qb.o: QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h SetCmd.h
qb.o: SpeciesCmd.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: Thermostat.h ThTemp.h ThTime.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
......@@ -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
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.38 2007-10-19 17:37:06 fgygi Exp $
// $Id: release.C,v 1.39 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");
}
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