Commit 616598ca by Francois Gygi

rel1_30_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@469 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 25c5a3f5
#-------------------------------------------------------------------------------
# $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
......
......@@ -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.
......
......@@ -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 \
......
......@@ -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");
}
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