rel1_30_0

git-svn-id: http://qboxcode.org/svn/qb/trunk@469 cba15fb0-1239-40c8-b417-11db7ca47a34

src/Makefile

 #-------------------------------------------------------------------------------
-# $Id: Makefile,v 1.39 2006-07-21 17:52:50 fgygi Exp $
+# $Id: Makefile,v 1.40 2006-08-22 15:23:28 fgygi Exp $
 #------------------------------------------------------------------------------
 #
 include $(TARGET).mk
@@ -332,12 +332,13 @@ 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 ConstraintCmd.h DistanceCmd.h
 qb.o: HelpCmd.h ListAtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h
-qb.o: PrintCmd.h QuitCmd.h RandomizeWfCmd.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
+qb.o: PrintCmd.h QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h
+qb.o: SetCmd.h SpeciesCmd.h StatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h
+qb.o: CellDyn.h SlaterDet.h Basis.h Matrix.h CellLock.h CellMass.h
+qb.o: ChargeMixCoeff.h ChargeMixRcut.h Debug.h Ecut.h Ecutprec.h Ecuts.h
+qb.o: Emass.h ExtStress.h FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h
+qb.o: RefCell.h Stress.h Thermostat.h ThTemp.h ThTime.h ThWidth.h WfDiag.h
+qb.o: 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
@@ -347,6 +348,8 @@ RandomizeWfCmd.o: Control.h
 RefCell.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
 RefCell.o: Wavefunction.h UnitCell.h Control.h
 release.o: release.h
+ResetVcmCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
+ResetVcmCmd.o: ConstraintSet.h Wavefunction.h UnitCell.h Control.h
 RunCmd.o: RunCmd.h UserInterface.h Sample.h AtomSet.h Context.h Atom.h
 RunCmd.o: D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h Control.h
 RunCmd.o: BOSampleStepper.h SampleStepper.h Timer.h EnergyFunctional.h
@@ -495,10 +498,6 @@ Wavefunction.o: D3vector.h UnitCell.h
 WavefunctionHandler.o: StructureHandler.h UnitCell.h D3vector.h
 WavefunctionHandler.o: Wavefunction.h SlaterDet.h Context.h Basis.h Matrix.h
 WavefunctionHandler.o: Timer.h
-WavefunctionStepper.o: WavefunctionStepper.h Sample.h AtomSet.h Context.h
-WavefunctionStepper.o: Atom.h D3vector.h ConstraintSet.h Wavefunction.h
-WavefunctionStepper.o: UnitCell.h Control.h Timer.h SlaterDet.h Basis.h
-WavefunctionStepper.o: Matrix.h
 WavefunctionStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h
 WavefunctionStepper.o: ConstraintSet.h Wavefunction.h UnitCell.h Control.h
 WavefunctionStepper.o: Timer.h

src/notes

@@ -15,11 +15,19 @@ addition to forces f0. Use e0 to backtrack when energy rises in the SDA alg.
 
 Optimal choice of alignment and orthogonalizations in BOSampleStepper.C
 
+Bug: calculation starts if ref_cell is defined but not cell. Crash in FFT.
 --------------------------------------------------------------------------------
 Bug in scalapack pdgetri.f (inverse of square matrix)
-Added bug fix from J.Langou into local modified copy of pdgetri.f 
+Added bugfix from J.Langou into local modified copy of pdgetri.f 
 Must link to local pdgetri.o before the scalapack lib
 --------------------------------------------------------------------------------
+rel1_30_0
+D3vector.h: modified ctor to avoid accidental use with only one argument.
+AtomSet.[Ch]: added functions to get/reset center of mass velocity.
+StatusCmd.h: status cmd prints center of mass velocity.
+MDIonicStepper.[Ch]: new thermostats ANDERSON LOWE. Old thermo renamed
+to SCALING.
+--------------------------------------------------------------------------------
 rel1_29_1
 BOSampleStepper.C: use wfmm only when needed. ASP extrapolation implemented.
 Activate NTC or ASP extrapolation using debug variable.

src/pavane.mk

@@ -3,7 +3,7 @@
 #  x8664_gcc.mk
 #
 #-------------------------------------------------------------------------------
-# $Id: pavane.mk,v 1.1 2006-07-21 17:56:50 fgygi Exp $
+# $Id: pavane.mk,v 1.2 2006-08-22 15:23:28 fgygi Exp $
 #
  PLT=Linux_x8664
 #-------------------------------------------------------------------------------
@@ -26,7 +26,7 @@
  
  INCLUDE = -I$(MPIDIR)/include -I$(FFTWDIR) -I$(XERCESCDIR)/include
  
- CXXFLAGS= -g -D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
+ CXXFLAGS= -O4 -D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
 
  LIBPATH = -L$(GCCDIR)/lib -L$(FFTWDIR)/.libs -L/usr/X11R6/lib \
            -L$(MPIDIR)/lib -L$(BLASDIR) -L/usr/lib \

src/release.C

@@ -3,10 +3,10 @@
 // release.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: release.C,v 1.30 2006-07-25 01:18:10 fgygi Exp $
+// $Id: release.C,v 1.31 2006-08-22 15:23:28 fgygi Exp $
 
 #include "release.h"
 std::string release(void)
 {
-  return std::string("1.29.1");
+  return std::string("1.30.0");
 }