Commit 5055f213 by Francois Gygi

rel1_47_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@694 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 33662f63
......@@ -11,7 +11,7 @@
# or <http://www.gnu.org/licenses/>.
#
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.60 2009-03-08 01:16:33 fgygi Exp $
# $Id: Makefile,v 1.61 2009-05-01 04:27:17 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -38,11 +38,12 @@ OBJECTS=qb.o AtomSet.o Atom.o Species.o \
CPSampleStepper.o BOSampleStepper.o \
SDWavefunctionStepper.o \
MDWavefunctionStepper.o SDIonicStepper.o MDIonicStepper.o \
BMDIonicStepper.o \
PSDWavefunctionStepper.o PSDAWavefunctionStepper.o \
SDCellStepper.o ConfinementPotential.o Preconditioner.o \
release.o qbox_xmlns.o isodate.o \
AndersonMixer.o SDAIonicStepper.o CGIonicStepper.o \
ConstraintSet.o Constraint.o DistanceConstraint.o \
ConstraintSet.o Constraint.o PositionConstraint.o DistanceConstraint.o \
AngleConstraint.o TorsionConstraint.o jacobi.o \
SampleWriter.o ComputeMLWFCmd.o BasisMapping.o MLWFTransform.o \
jade.o \
......@@ -252,6 +253,12 @@ bisection_save.o: SampleReader.h SampleWriter.h Basis.h FourierTransform.h
bisection_save.o: Timer.h SlaterDet.h Matrix.h isodate.h jade.h
BLYPFunctional.o: BLYPFunctional.h XCFunctional.h
BLYPFunctional.o: XCFunctional.h
BMDIonicStepper.o: BMDIonicStepper.h IonicStepper.h Sample.h AtomSet.h
BMDIonicStepper.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
BMDIonicStepper.o: Wavefunction.h SharedFilePtr.h Control.h Species.h
BMDIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
BMDIonicStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
BMDIonicStepper.o: SharedFilePtr.h Control.h Species.h
BOSampleStepper.o: BOSampleStepper.h SampleStepper.h Timer.h
BOSampleStepper.o: EnergyFunctional.h ChargeDensity.h Context.h
BOSampleStepper.o: StructureFactor.h Sample.h AtomSet.h Atom.h D3vector.h
......@@ -261,9 +268,9 @@ BOSampleStepper.o: WavefunctionStepper.h SDWavefunctionStepper.h
BOSampleStepper.o: PSDWavefunctionStepper.h PSDAWavefunctionStepper.h
BOSampleStepper.o: SDIonicStepper.h IonicStepper.h Species.h
BOSampleStepper.o: SDAIonicStepper.h LineMinimizer.h CGIonicStepper.h
BOSampleStepper.o: MDIonicStepper.h SDCellStepper.h CellStepper.h
BOSampleStepper.o: Preconditioner.h AndersonMixer.h MLWFTransform.h
BOSampleStepper.o: BasisMapping.h
BOSampleStepper.o: MDIonicStepper.h BMDIonicStepper.h SDCellStepper.h
BOSampleStepper.o: CellStepper.h Preconditioner.h AndersonMixer.h
BOSampleStepper.o: MLWFTransform.h BasisMapping.h
BOSampleStepper.o: SampleStepper.h Timer.h EnergyFunctional.h ChargeDensity.h
BOSampleStepper.o: Context.h StructureFactor.h Sample.h AtomSet.h Atom.h
BOSampleStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
......@@ -309,9 +316,9 @@ Constraint.o: Constraint.h
ConstraintCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ConstraintCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ConstraintCmd.o: SharedFilePtr.h Control.h
ConstraintSet.o: ConstraintSet.h DistanceConstraint.h Constraint.h
ConstraintSet.o: AngleConstraint.h D3vector.h TorsionConstraint.h Atom.h
ConstraintSet.o: AtomSet.h Context.h UnitCell.h
ConstraintSet.o: ConstraintSet.h PositionConstraint.h Constraint.h
ConstraintSet.o: DistanceConstraint.h AngleConstraint.h D3vector.h
ConstraintSet.o: TorsionConstraint.h Atom.h AtomSet.h Context.h UnitCell.h
Context.o: Context.h
CPSampleStepper.o: CPSampleStepper.h SampleStepper.h Timer.h
CPSampleStepper.o: EnergyFunctional.h ChargeDensity.h Context.h
......@@ -433,6 +440,9 @@ plotSample.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
plotSample.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
plotSample.o: SampleReader.h Basis.h FourierTransform.h Timer.h SlaterDet.h
plotSample.o: Matrix.h Species.h ChargeDensity.h atomic_properties.h
PositionConstraint.o: PositionConstraint.h Constraint.h AtomSet.h Context.h
PositionConstraint.o: Atom.h D3vector.h UnitCell.h Species.h
PositionConstraint.o: Constraint.h
Preconditioner.o: Preconditioner.h EnergyFunctional.h ChargeDensity.h Timer.h
Preconditioner.o: Context.h StructureFactor.h Sample.h AtomSet.h Atom.h
Preconditioner.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
......
--------------------------------------------------------------------------------
rel1_47_0
Add BMDIonicStepper class.
ConstraintCmd.h ConstraintSet.C: Added PositionConstraint class to lock atoms.
Species.C: modified calculation of ndft to ensure rmax>40 a.u.
This corrects the problem that ndft would depend on the number of mesh points
given in the species file.
WavefunctionHandler.C: fix XMLString::release() call for Xerces 3.0.1
--------------------------------------------------------------------------------
rel1_46_0
AndersonMixer.C, BOSampleStepper.C: Implemented multidimensional Anderson
acceleration of charge mixing.
......
......@@ -15,10 +15,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.69 2009-03-08 01:16:33 fgygi Exp $
// $Id: release.C,v 1.70 2009-05-01 04:27:17 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.46.0");
return std::string("1.47.0");
}
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