Commit d58fe6e0 by Francois Gygi

rel1_41_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@595 cba15fb0-1239-40c8-b417-11db7ca47a34
parent ac685f95
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.52 2008-03-26 04:57:54 fgygi Exp $
# $Id: Makefile,v 1.53 2008-04-06 17:48:15 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -225,9 +225,9 @@ BOSampleStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
BOSampleStepper.o: SlaterDet.h Basis.h Matrix.h WavefunctionStepper.h
BOSampleStepper.o: SDWavefunctionStepper.h PSDWavefunctionStepper.h
BOSampleStepper.o: PSDAWavefunctionStepper.h SDIonicStepper.h IonicStepper.h
BOSampleStepper.o: Species.h SDAIonicStepper.h AndersonMixer.h
BOSampleStepper.o: Species.h SDAIonicStepper.h LineMinimizer.h
BOSampleStepper.o: CGIonicStepper.h MDIonicStepper.h SDCellStepper.h
BOSampleStepper.o: CellStepper.h Preconditioner.h
BOSampleStepper.o: CellStepper.h Preconditioner.h AndersonMixer.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
......@@ -245,10 +245,10 @@ CellStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
CellStepper.o: ConstraintSet.h Wavefunction.h Control.h
CGIonicStepper.o: CGIonicStepper.h IonicStepper.h Sample.h AtomSet.h
CGIonicStepper.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
CGIonicStepper.o: Wavefunction.h Control.h Species.h
CGIonicStepper.o: Wavefunction.h Control.h Species.h LineMinimizer.h
CGIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
CGIonicStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
CGIonicStepper.o: Control.h Species.h
CGIonicStepper.o: Control.h Species.h LineMinimizer.h
ChargeDensity.o: ChargeDensity.h Timer.h Context.h Basis.h D3vector.h
ChargeDensity.o: UnitCell.h Wavefunction.h FourierTransform.h SlaterDet.h
ChargeDensity.o: Matrix.h
......@@ -448,10 +448,10 @@ SaveCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
SDAIonicStepper.o: SDAIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDAIonicStepper.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
SDAIonicStepper.o: Wavefunction.h Control.h Species.h AndersonMixer.h
SDAIonicStepper.o: Wavefunction.h Control.h Species.h LineMinimizer.h
SDAIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
SDAIonicStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SDAIonicStepper.o: Control.h Species.h AndersonMixer.h
SDAIonicStepper.o: Control.h Species.h LineMinimizer.h
SDCellStepper.o: SDCellStepper.h CellStepper.h Sample.h AtomSet.h Context.h
SDCellStepper.o: Atom.h D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SDCellStepper.o: Control.h
......@@ -512,6 +512,7 @@ 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
testLineMinimizer.o: LineMinimizer.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
......
--------------------------------------------------------------------------------
rel1_41_0
BOSampleStepper.C, CPSampleStepper.C: remove redundant printing of unicell
LineMinimizer.h: new LineMinimizer class used in optimization algorithms
SDIonicStepper.C: back to simple dt^2/m steepest descent (back to rel1_39_0)
SDAIonicStepper.C: steepest descent with line minimization.
CGIonicStepper.C: conjugate gradient with line minimization.
--------------------------------------------------------------------------------
rel1_40_0
AtomsDyn.h,CGIonicStepper.[Ch]: added CG ionic stepper.
BOSampleStepper.C: enabled niter=0 in run command.
MDIonicStepper.C: removed trailing blanks.
SDAIonicStepper: reduced theta_max, test for energy increase.
SDIonicStepper: implemented line search, removed dt, mass dependency.
Known problems: SD, SDA, CG algorithms are not working properly
--------------------------------------------------------------------------------
rel1_39_0
SampleReader.C, SpeciesReader.C: set validation scheme to Val_Auto to allow
......
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.48 2008-03-26 04:57:54 fgygi Exp $
// $Id: release.C,v 1.49 2008-04-06 17:48:15 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.40.0");
return std::string("1.41.0");
}
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