Commit 864db2bb by Francois Gygi

rel1_23_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@325 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 8e4bc85d
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.31 2004-12-02 22:25:07 fgygi Exp $
# $Id: Makefile,v 1.32 2004-12-17 23:43:01 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
#------------------------------------------------------------------------------
#
EXECS=qb testMatrix testFTGrid testGridFunction testBasis \
EXEC=qb
TESTEXECS=testMatrix testFTGrid testGridFunction testBasis \
testBlacsContext testSlaterDet testEnergyFunctional testSample \
testChargeDensity testFourierTransform testSpecies testContext
......@@ -28,9 +29,9 @@ OBJECTS=qb.o AtomSet.o Atom.o Species.o \
PSDWavefunctionStepper.o PSDAWavefunctionStepper.o \
SDCellStepper.o ConfinementPotential.o Preconditioner.o \
release.o qbox_xmlns.o isodate.o \
AndersonMixer.o $(PLTOBJECTS)
AndersonMixer.o SDAIonicStepper.o $(PLTOBJECTS)
CXXFLAGS += -DTARGET='"$(TARGET)"'
qb: $(OBJECTS)
$(EXEC): $(OBJECTS)
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
lib: $(OBJECTS)
ar cr libqb.a $^
......@@ -119,7 +120,7 @@ SampleStepper.o EnergyFunctional.o
# Cleanup object files
clean :
rm -f *.o
rm -f $(EXECS)
rm -f $(EXEC) $(TESTEXECS)
rm -rf ti_files
rm -f libqb.a
#------------------------------------------------------------------------------
......@@ -159,9 +160,9 @@ BOSampleStepper.o: UnitCell.h Control.h Timer.h EnergyFunctional.h
BOSampleStepper.o: ChargeDensity.h StructureFactor.h SlaterDet.h Basis.h
BOSampleStepper.o: Matrix.h WavefunctionStepper.h SDWavefunctionStepper.h
BOSampleStepper.o: PSDWavefunctionStepper.h PSDAWavefunctionStepper.h
BOSampleStepper.o: SDIonicStepper.h IonicStepper.h MDIonicStepper.h
BOSampleStepper.o: SDCellStepper.h CellStepper.h Preconditioner.h
BOSampleStepper.o: AndersonMixer.h
BOSampleStepper.o: SDIonicStepper.h IonicStepper.h SDAIonicStepper.h
BOSampleStepper.o: AndersonMixer.h MDIonicStepper.h SDCellStepper.h
BOSampleStepper.o: CellStepper.h Preconditioner.h
BOSampleStepper.o: SampleStepper.h Sample.h AtomSet.h Context.h Atom.h
BOSampleStepper.o: D3vector.h Species.h Wavefunction.h UnitCell.h Control.h
BOSampleStepper.o: Timer.h EnergyFunctional.h ChargeDensity.h
......@@ -259,6 +260,9 @@ Nempty.o: Wavefunction.h UnitCell.h Control.h
NonLocalPotential.o: NonLocalPotential.h AtomSet.h Context.h Atom.h
NonLocalPotential.o: D3vector.h Species.h Basis.h UnitCell.h SlaterDet.h
NonLocalPotential.o: Matrix.h Timer.h blas.h
NonLocalPotential-forces-ok.o: NonLocalPotential.h AtomSet.h Context.h Atom.h
NonLocalPotential-forces-ok.o: D3vector.h Species.h Basis.h UnitCell.h
NonLocalPotential-forces-ok.o: SlaterDet.h Matrix.h Timer.h blas.h
NonLocalPotential.o: AtomSet.h Context.h Atom.h D3vector.h Species.h Basis.h
NonLocalPotential.o: UnitCell.h SlaterDet.h Matrix.h Timer.h
Nrowmax.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
......@@ -328,6 +332,12 @@ SaveCmd.o: D3vector.h Species.h Wavefunction.h UnitCell.h Control.h isodate.h
SaveCmd.o: release.h qbox_xmlns.h
SaveCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o: Species.h Wavefunction.h UnitCell.h Control.h
SDAIonicStepper.o: SDAIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDAIonicStepper.o: Context.h Atom.h D3vector.h Species.h Wavefunction.h
SDAIonicStepper.o: UnitCell.h Control.h AndersonMixer.h
SDAIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
SDAIonicStepper.o: D3vector.h Species.h Wavefunction.h UnitCell.h Control.h
SDAIonicStepper.o: AndersonMixer.h
SDCellStepper.o: SDCellStepper.h CellStepper.h Sample.h AtomSet.h Context.h
SDCellStepper.o: Atom.h D3vector.h Species.h Wavefunction.h UnitCell.h
SDCellStepper.o: Control.h
......
......@@ -7,6 +7,18 @@ preferrable to use a single-column context when nst is small to avoid
memory problems.
--------------------------------------------------------------------------------
rel1_23_0
Added SDA algorithm for atoms dynamics: Anderson acceleration of SD.
New implementation of NonLocalPotential::energy, recomputing anl array at
every call.
Modified IonicStepper to make ekin and temp virtual. Implemented only in
MDIonicStepper.
--------------------------------------------------------------------------------
rel1_22_0
BOSampleStepper.C: new implementation of Kerker-Anderson charge mixing.
new variables charge_mix_rcut and charge_mix_coeff introduced: determine
the Kerker cutoff and mixing coefficient parameters.
--------------------------------------------------------------------------------
rel1_21_0
Context.[Ch]: redesigned Context to be column-major in all cases.
ChargeDensity.C: vcontext definition modified.
......
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.14 2004-12-02 22:25:07 fgygi Exp $
// $Id: release.C,v 1.15 2004-12-17 23:43:01 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.22.0");
return std::string("1.23.0");
}
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