rel1_41_0

git-svn-id: http://qboxcode.org/svn/qb/trunk@595 cba15fb0-1239-40c8-b417-11db7ca47a34

src/Makefile

 #-------------------------------------------------------------------------------
-# $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

src/notes

 --------------------------------------------------------------------------------
+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

src/release.C

@@ -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");
 }