Commit 1c23c841 by Francois Gygi

updated for serial version


git-svn-id: http://qboxcode.org/svn/qb/trunk@747 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 8ff95e51
......@@ -15,7 +15,7 @@
// Context.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Context.C,v 1.17 2008-09-08 15:56:18 fgygi Exp $
// $Id: Context.C,v 1.18 2009-11-30 02:33:49 fgygi Exp $
#include "Context.h"
#include <iostream>
......@@ -92,11 +92,11 @@ void Cdgsum2d(int icontxt, char* scope, char* top,
void Cdgamx2d(int icontxt, char scope[], char top[],int m,int n,double *A,
int lda, int *ra, int *ca, int rcflag, int rdest, int cdest)
{ return; }
{ if ( rcflag > 0 ) { *ca = 0; *ra = 0; } return; }
void Cdgamn2d(int icontxt, char scope[], char top[],int m,int n,double *A,
int lda, int *ra, int *ca, int rcflag, int rdest, int cdest)
{ return; }
{ if ( rcflag > 0 ) { *ca = 0; *ra = 0; } return; }
void Cdgebs2d(int icontxt, char scope[], char top[],int m,int n,double *A,
int lda)
......@@ -118,11 +118,11 @@ void Cigsum2d(int icontxt, char* scope, char* top,
void Cigamx2d(int icontxt, char scope[], char top[],int m,int n,int *A,int lda,
int *ra, int *ca, int rcflag, int rdest, int cdest)
{ return; }
{ if ( rcflag > 0 ) { *ca = 0; *ra = 0; } return; }
void Cigamn2d(int icontxt, char scope[], char top[],int m,int n,int *A,int lda,
int *ra, int *ca, int rcflag, int rdest, int cdest)
{ return; }
{ if ( rcflag > 0 ) { *ca = 0; *ra = 0; } return; }
void Cigebs2d(int icontxt, char scope[], char top[],int m,int n,int *A,
int lda)
......
......@@ -11,7 +11,7 @@
# or <http://www.gnu.org/licenses/>.
#
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.65 2009-09-08 05:40:50 fgygi Exp $
# $Id: Makefile,v 1.66 2009-11-30 02:34:31 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -64,7 +64,9 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
testSample: testSample.o AtomSet.o Atom.o Species.o \
Wavefunction.o SlaterDet.o \
Basis.o FourierTransform.o Matrix.o Context.o \
sinft.o spline.o UnitCell.o
sinft.o spline.o UnitCell.o \
Base64Transcoder.o Constraint.o ConstraintSet.o DistanceConstraint.o \
AngleConstraint.o TorsionConstraint.o PositionConstraint.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testreadSample: testreadSample.o \
Context.o AtomSet.o Atom.o Basis.o SlaterDet.o \
......@@ -109,7 +111,8 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testChargeDensity: testChargeDensity.o ChargeDensity.o \
Wavefunction.o SlaterDet.o \
Basis.o FourierTransform.o Matrix.o UnitCell.o Context.o
Basis.o FourierTransform.o Matrix.o UnitCell.o Context.o \
Base64Transcoder.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testWavefunction: testWavefunction.o Wavefunction.o SlaterDet.o \
Basis.o FourierTransform.o Matrix.o UnitCell.o Context.o
......@@ -219,18 +222,16 @@ SampleStepper.o EnergyFunctional.o
AndersonMixer.o: AndersonMixer.h Context.h blas.h
AndersonMixer.o: Context.h
AngleCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
AngleCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
AngleCmd.o: Control.h
AngleCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
AngleConstraint.o: AngleConstraint.h Constraint.h D3vector.h AtomSet.h
AngleConstraint.o: Context.h Atom.h UnitCell.h Species.h
AngleConstraint.o: Constraint.h D3vector.h
Atom.o: Atom.h D3vector.h
AtomCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
AtomCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
AtomCmd.o: Control.h
AtomCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
Atom.o: D3vector.h
AtomsDyn.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
AtomsDyn.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
AtomsDyn.o: ConstraintSet.h Wavefunction.h Control.h
AtomSet.o: AtomSet.h Context.h Atom.h D3vector.h UnitCell.h Species.h
AtomSet.o: NameOf.h
AtomSet.o: Context.h Atom.h D3vector.h UnitCell.h
......@@ -239,87 +240,70 @@ Base64Transcoder.o: Base64Transcoder.h
Basis.o: Basis.h D3vector.h UnitCell.h Context.h
Basis.o: D3vector.h UnitCell.h Context.h
BasisMapping.o: Basis.h D3vector.h UnitCell.h Context.h BasisMapping.h
bisection1.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
bisection1.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
bisection1.o: SampleReader.h Basis.h FourierTransform.h Timer.h SlaterDet.h
bisection1.o: Matrix.h
bisection.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
bisection.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
bisection.o: SampleReader.h SampleWriter.h Basis.h FourierTransform.h Timer.h
bisection.o: SlaterDet.h Matrix.h isodate.h jade.h
bisection_level4.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
bisection_level4.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
bisection_level4.o: SampleReader.h SampleWriter.h Basis.h FourierTransform.h
bisection_level4.o: Timer.h SlaterDet.h Matrix.h isodate.h jade.h
bisection_save.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
bisection_save.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
bisection_save.o: SampleReader.h SampleWriter.h Basis.h FourierTransform.h
bisection_save.o: Timer.h SlaterDet.h Matrix.h isodate.h jade.h
BLYPFunctional.o: BLYPFunctional.h XCFunctional.h
BLYPFunctional.o: XCFunctional.h
BMDIonicStepper.o: BMDIonicStepper.h IonicStepper.h Sample.h AtomSet.h
BMDIonicStepper.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
BMDIonicStepper.o: Wavefunction.h SharedFilePtr.h Control.h Species.h
BMDIonicStepper.o: Wavefunction.h Control.h Species.h
BMDIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
BMDIonicStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
BMDIonicStepper.o: SharedFilePtr.h Control.h Species.h
BMDIonicStepper.o: Control.h Species.h
BOSampleStepper.o: BOSampleStepper.h SampleStepper.h Timer.h
BOSampleStepper.o: EnergyFunctional.h ChargeDensity.h Context.h
BOSampleStepper.o: StructureFactor.h Sample.h AtomSet.h Atom.h D3vector.h
BOSampleStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
BOSampleStepper.o: Control.h SlaterDet.h Basis.h Matrix.h
BOSampleStepper.o: WavefunctionStepper.h SDWavefunctionStepper.h
BOSampleStepper.o: PSDWavefunctionStepper.h PSDAWavefunctionStepper.h
BOSampleStepper.o: JDWavefunctionStepper.h SDIonicStepper.h IonicStepper.h
BOSampleStepper.o: Species.h SDAIonicStepper.h LineMinimizer.h
BOSampleStepper.o: CGIonicStepper.h MDIonicStepper.h BMDIonicStepper.h
BOSampleStepper.o: SDCellStepper.h CellStepper.h Preconditioner.h
BOSampleStepper.o: AndersonMixer.h MLWFTransform.h BasisMapping.h
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 JDWavefunctionStepper.h
BOSampleStepper.o: SDIonicStepper.h IonicStepper.h Species.h
BOSampleStepper.o: SDAIonicStepper.h LineMinimizer.h CGIonicStepper.h
BOSampleStepper.o: MDIonicStepper.h BMDIonicStepper.h SDCellStepper.h
BOSampleStepper.o: CellStepper.h Preconditioner.h AndersonMixer.h
BOSampleStepper.o: MLWFTransform.h BasisMapping.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
BOSampleStepper.o: SharedFilePtr.h Control.h
BOSampleStepper.o: Control.h
CellDyn.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
CellDyn.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
CellDyn.o: SlaterDet.h Basis.h Matrix.h Timer.h
CellDyn.o: ConstraintSet.h Wavefunction.h Control.h SlaterDet.h Basis.h
CellDyn.o: Matrix.h Timer.h
Cell.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Cell.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Cell.o: ConstraintSet.h Wavefunction.h Control.h
CellLock.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
CellLock.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
CellLock.o: ConstraintSet.h Wavefunction.h Control.h
CellMass.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
CellMass.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
CellMass.o: ConstraintSet.h Wavefunction.h Control.h
CellStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
CellStepper.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.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 SharedFilePtr.h Control.h Species.h
CGIonicStepper.o: LineMinimizer.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: SharedFilePtr.h Control.h Species.h LineMinimizer.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 SharedFilePtr.h FourierTransform.h
ChargeDensity.o: SlaterDet.h Matrix.h
ChargeDensity.o: UnitCell.h Wavefunction.h FourierTransform.h SlaterDet.h
ChargeDensity.o: Matrix.h
ChargeDensity.o: Timer.h Context.h
ChargeMixCoeff.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ChargeMixCoeff.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ChargeMixCoeff.o: ConstraintSet.h Wavefunction.h Control.h
ChargeMixNdim.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ChargeMixNdim.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ChargeMixNdim.o: ConstraintSet.h Wavefunction.h Control.h
ChargeMixRcut.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ChargeMixRcut.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ChargeMixRcut.o: ConstraintSet.h Wavefunction.h Control.h
ComputeMLWFCmd.o: ComputeMLWFCmd.h UserInterface.h Sample.h AtomSet.h
ComputeMLWFCmd.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
ComputeMLWFCmd.o: Wavefunction.h SharedFilePtr.h Control.h MLWFTransform.h
ComputeMLWFCmd.o: BasisMapping.h SlaterDet.h Basis.h Matrix.h Timer.h
ComputeMLWFCmd.o: Wavefunction.h Control.h MLWFTransform.h BasisMapping.h
ComputeMLWFCmd.o: SlaterDet.h Basis.h Matrix.h Timer.h
ComputeMLWFCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ComputeMLWFCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ComputeMLWFCmd.o: SharedFilePtr.h Control.h MLWFTransform.h BasisMapping.h
ComputeMLWFCmd.o: Control.h MLWFTransform.h BasisMapping.h
ConfinementPotential.o: ConfinementPotential.h Basis.h D3vector.h UnitCell.h
ConfinementPotential.o: Context.h
Constraint.o: Constraint.h
ConstraintCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ConstraintCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ConstraintCmd.o: SharedFilePtr.h Control.h
ConstraintCmd.o: Control.h
ConstraintSet.o: ConstraintSet.h PositionConstraint.h Constraint.h
ConstraintSet.o: DistanceConstraint.h AngleConstraint.h D3vector.h
ConstraintSet.o: TorsionConstraint.h Atom.h AtomSet.h Context.h UnitCell.h
......@@ -327,240 +311,209 @@ Context.o: Context.h
CPSampleStepper.o: CPSampleStepper.h SampleStepper.h Timer.h
CPSampleStepper.o: EnergyFunctional.h ChargeDensity.h Context.h
CPSampleStepper.o: StructureFactor.h Sample.h AtomSet.h Atom.h D3vector.h
CPSampleStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
CPSampleStepper.o: Control.h SlaterDet.h Basis.h Matrix.h
CPSampleStepper.o: MDWavefunctionStepper.h WavefunctionStepper.h
CPSampleStepper.o: MDIonicStepper.h IonicStepper.h Species.h SDCellStepper.h
CPSampleStepper.o: CellStepper.h
CPSampleStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
CPSampleStepper.o: SlaterDet.h Basis.h Matrix.h MDWavefunctionStepper.h
CPSampleStepper.o: WavefunctionStepper.h MDIonicStepper.h IonicStepper.h
CPSampleStepper.o: Species.h SDCellStepper.h CellStepper.h
CPSampleStepper.o: SampleStepper.h Timer.h EnergyFunctional.h ChargeDensity.h
CPSampleStepper.o: Context.h StructureFactor.h Sample.h AtomSet.h Atom.h
CPSampleStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
CPSampleStepper.o: SharedFilePtr.h Control.h
CPSampleStepper.o: Control.h
Debug.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Debug.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Debug.o: ConstraintSet.h Wavefunction.h Control.h
DistanceCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
DistanceCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
DistanceCmd.o: Control.h
DistanceCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
DistanceConstraint.o: DistanceConstraint.h Constraint.h AtomSet.h Context.h
DistanceConstraint.o: Atom.h D3vector.h UnitCell.h Species.h
DistanceConstraint.o: Constraint.h
Dt.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Dt.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Dt.o: ConstraintSet.h Wavefunction.h Control.h
Ecut.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Ecut.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Ecut.o: ConstraintSet.h Wavefunction.h Control.h
Ecutprec.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Ecutprec.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Ecutprec.o: ConstraintSet.h Wavefunction.h Control.h
Ecuts.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Ecuts.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Ecuts.o: ConstraintSet.h Wavefunction.h Control.h
Emass.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Emass.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Emass.o: ConstraintSet.h Wavefunction.h Control.h
EnergyFunctional.o: EnergyFunctional.h ChargeDensity.h Timer.h Context.h
EnergyFunctional.o: StructureFactor.h Sample.h AtomSet.h Atom.h D3vector.h
EnergyFunctional.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
EnergyFunctional.o: Control.h Species.h SlaterDet.h Basis.h Matrix.h
EnergyFunctional.o: FourierTransform.h XCPotential.h LDAFunctional.h
EnergyFunctional.o: XCFunctional.h PBEFunctional.h BLYPFunctional.h
EnergyFunctional.o: NonLocalPotential.h ConfinementPotential.h blas.h
EnergyFunctional.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
EnergyFunctional.o: Species.h SlaterDet.h Basis.h Matrix.h FourierTransform.h
EnergyFunctional.o: XCPotential.h LDAFunctional.h XCFunctional.h
EnergyFunctional.o: PBEFunctional.h BLYPFunctional.h NonLocalPotential.h
EnergyFunctional.o: ConfinementPotential.h blas.h
EnergyFunctional.o: ChargeDensity.h Timer.h Context.h StructureFactor.h
ExchangeOperator.o: ExchangeOperator.h Sample.h AtomSet.h Context.h Atom.h
ExchangeOperator.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ExchangeOperator.o: SharedFilePtr.h Control.h SlaterDet.h Basis.h Matrix.h
ExchangeOperator.o: Timer.h FourierTransform.h
ExtStress.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ExtStress.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ExtStress.o: ConstraintSet.h Wavefunction.h Control.h
FermiTemp.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
FermiTemp.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
FermiTemp.o: ConstraintSet.h Wavefunction.h Control.h
FoldInWsCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
FoldInWsCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
FoldInWsCmd.o: Control.h
FoldInWsCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
FourierTransform.o: FourierTransform.h Timer.h Basis.h D3vector.h UnitCell.h
FourierTransform.o: Context.h
FourierTransform.o: Timer.h
HelpCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
HelpCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
HelpCmd.o: Control.h
HelpCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
IonicStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
IonicStepper.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
IonicStepper.o: Species.h
IonicStepper.o: ConstraintSet.h Wavefunction.h Control.h Species.h
isodate.o: isodate.h
jacobi.o: Context.h Matrix.h blas.h
jade.o: Context.h Matrix.h blas.h Timer.h
JDWavefunctionStepper.o: JDWavefunctionStepper.h WavefunctionStepper.h
JDWavefunctionStepper.o: Timer.h Wavefunction.h D3vector.h UnitCell.h
JDWavefunctionStepper.o: SharedFilePtr.h SlaterDet.h Context.h Basis.h
JDWavefunctionStepper.o: Matrix.h EnergyFunctional.h ChargeDensity.h
JDWavefunctionStepper.o: StructureFactor.h Preconditioner.h
JDWavefunctionStepper.o: SlaterDet.h Context.h Basis.h Matrix.h
JDWavefunctionStepper.o: EnergyFunctional.h ChargeDensity.h StructureFactor.h
JDWavefunctionStepper.o: Preconditioner.h
JDWavefunctionStepper.o: WavefunctionStepper.h Timer.h Wavefunction.h
JDWavefunctionStepper.o: D3vector.h UnitCell.h SharedFilePtr.h
kpgen.o: D3vector.h
JDWavefunctionStepper.o: D3vector.h UnitCell.h
KpointCmd.o: UserInterface.h D3vector.h Sample.h AtomSet.h Context.h Atom.h
KpointCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
KpointCmd.o: Control.h
KpointCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
LDAFunctional.o: LDAFunctional.h XCFunctional.h
LDAFunctional.o: XCFunctional.h
ListAtomsCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ListAtomsCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ListAtomsCmd.o: SharedFilePtr.h Control.h
ListAtomsCmd.o: Control.h
ListConstraintsCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ListConstraintsCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ListConstraintsCmd.o: SharedFilePtr.h Control.h
ListConstraintsCmd.o: Control.h
ListSpeciesCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ListSpeciesCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ListSpeciesCmd.o: SharedFilePtr.h Control.h
ListSpeciesCmd.o: Control.h
LoadCmd.o: LoadCmd.h UserInterface.h Sample.h AtomSet.h Context.h Atom.h
LoadCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
LoadCmd.o: SharedFilePtr.h Control.h SampleReader.h
LoadCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h Control.h
LoadCmd.o: SampleReader.h
LoadCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
LoadCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
LoadCmd.o: Control.h
LoadCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
Matrix.o: Context.h Matrix.h
MatrixColumnRotation.o: MatrixColumnRotation.h Context.h Matrix.h Timer.h
MatrixColumnRotation.o: Context.h Matrix.h
MDIonicStepper.o: MDIonicStepper.h IonicStepper.h Sample.h AtomSet.h
MDIonicStepper.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
MDIonicStepper.o: Wavefunction.h SharedFilePtr.h Control.h Species.h
MDIonicStepper.o: Wavefunction.h Control.h Species.h
MDIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
MDIonicStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
MDIonicStepper.o: SharedFilePtr.h Control.h Species.h
MDIonicStepper.o: Control.h Species.h
MDWavefunctionStepper.o: MDWavefunctionStepper.h WavefunctionStepper.h
MDWavefunctionStepper.o: Timer.h Wavefunction.h D3vector.h UnitCell.h
MDWavefunctionStepper.o: SharedFilePtr.h SlaterDet.h Context.h Basis.h
MDWavefunctionStepper.o: Matrix.h Sample.h AtomSet.h Atom.h ConstraintSet.h
MDWavefunctionStepper.o: Control.h
MDWavefunctionStepper.o: SlaterDet.h Context.h Basis.h Matrix.h Sample.h
MDWavefunctionStepper.o: AtomSet.h Atom.h ConstraintSet.h Control.h
MDWavefunctionStepper.o: WavefunctionStepper.h Timer.h
MLWFTransform.o: MLWFTransform.h D3vector.h BasisMapping.h Basis.h UnitCell.h
MLWFTransform.o: Context.h SlaterDet.h Matrix.h Timer.h jade.h blas.h
MLWFTransform.o: D3vector.h BasisMapping.h
MoveCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
MoveCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
MoveCmd.o: Control.h
MoveCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
Nempty.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Nempty.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Nempty.o: ConstraintSet.h Wavefunction.h Control.h
NetCharge.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
NetCharge.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
NetCharge.o: ConstraintSet.h Wavefunction.h Control.h
NonLocalPotential.o: NonLocalPotential.h AtomSet.h Context.h Atom.h
NonLocalPotential.o: D3vector.h UnitCell.h Basis.h SlaterDet.h Matrix.h
NonLocalPotential.o: Timer.h Species.h blas.h
NonLocalPotential.o: AtomSet.h Context.h Atom.h D3vector.h UnitCell.h Basis.h
NonLocalPotential.o: SlaterDet.h Matrix.h Timer.h
Nrowmax.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Nrowmax.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Nrowmax.o: ConstraintSet.h Wavefunction.h Control.h
PBEFunctional.o: PBEFunctional.h XCFunctional.h
PBEFunctional.o: XCFunctional.h
PeriodicTable.o: PeriodicTable.h
PlotCmd.o: PlotCmd.h UserInterface.h Sample.h AtomSet.h Context.h Atom.h
PlotCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
PlotCmd.o: SharedFilePtr.h Control.h isodate.h release.h SampleReader.h
PlotCmd.o: Basis.h FourierTransform.h Timer.h SlaterDet.h Matrix.h Species.h
PlotCmd.o: ChargeDensity.h
PlotCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h Control.h
PlotCmd.o: isodate.h release.h SampleReader.h Basis.h FourierTransform.h
PlotCmd.o: Timer.h SlaterDet.h Matrix.h Species.h ChargeDensity.h
PlotCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
PlotCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
PlotCmd.o: Control.h
plotSample.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
plotSample.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
plotSample.o: SampleReader.h Basis.h FourierTransform.h Timer.h SlaterDet.h
plotSample.o: Matrix.h Species.h ChargeDensity.h atomic_properties.h
PlotCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
PositionConstraint.o: PositionConstraint.h Constraint.h AtomSet.h Context.h
PositionConstraint.o: Atom.h D3vector.h UnitCell.h Species.h
PositionConstraint.o: Constraint.h
Preconditioner.o: Preconditioner.h EnergyFunctional.h ChargeDensity.h Timer.h
Preconditioner.o: Context.h StructureFactor.h Sample.h AtomSet.h Atom.h
Preconditioner.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
Preconditioner.o: SharedFilePtr.h Control.h Basis.h SlaterDet.h Matrix.h
Preconditioner.o: Control.h Basis.h SlaterDet.h Matrix.h
Preconditioner.o: ConfinementPotential.h
PrintCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
PrintCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
PrintCmd.o: Control.h
PrintCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
PSDAWavefunctionStepper.o: PSDAWavefunctionStepper.h WavefunctionStepper.h
PSDAWavefunctionStepper.o: Timer.h Wavefunction.h D3vector.h UnitCell.h
PSDAWavefunctionStepper.o: SharedFilePtr.h SlaterDet.h Context.h Basis.h
PSDAWavefunctionStepper.o: Matrix.h Preconditioner.h
PSDAWavefunctionStepper.o: SlaterDet.h Context.h Basis.h Matrix.h
PSDAWavefunctionStepper.o: Preconditioner.h
PSDAWavefunctionStepper.o: WavefunctionStepper.h Timer.h Wavefunction.h
PSDAWavefunctionStepper.o: D3vector.h UnitCell.h SharedFilePtr.h
PSDAWavefunctionStepper.o: D3vector.h UnitCell.h
PSDWavefunctionStepper.o: PSDWavefunctionStepper.h WavefunctionStepper.h
PSDWavefunctionStepper.o: Timer.h Wavefunction.h D3vector.h UnitCell.h
PSDWavefunctionStepper.o: SharedFilePtr.h SlaterDet.h Context.h Basis.h
PSDWavefunctionStepper.o: Matrix.h Preconditioner.h
PSDWavefunctionStepper.o: SlaterDet.h Context.h Basis.h Matrix.h
PSDWavefunctionStepper.o: Preconditioner.h
PSDWavefunctionStepper.o: WavefunctionStepper.h Timer.h
qb.o: isodate.h release.h qbox_xmlns.h Context.h UserInterface.h Sample.h
qb.o: AtomSet.h Atom.h D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
qb.o: SharedFilePtr.h Control.h Timer.h AngleCmd.h AtomCmd.h ComputeMLWFCmd.h
qb.o: MLWFTransform.h BasisMapping.h ConstraintCmd.h DistanceCmd.h
qb.o: FoldInWsCmd.h HelpCmd.h KpointCmd.h ListAtomsCmd.h ListSpeciesCmd.h
qb.o: LoadCmd.h MoveCmd.h PlotCmd.h PrintCmd.h QuitCmd.h RandomizeWfCmd.h
qb.o: ResetVcmCmd.h RunCmd.h SaveCmd.h SetCmd.h SpeciesCmd.h StatusCmd.h
qb.o: StrainCmd.h TorsionCmd.h AtomsDyn.h Cell.h CellDyn.h SlaterDet.h
qb.o: Basis.h Matrix.h CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixNdim.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: Control.h Timer.h AngleCmd.h AtomCmd.h ComputeMLWFCmd.h MLWFTransform.h
qb.o: BasisMapping.h ConstraintCmd.h DistanceCmd.h FoldInWsCmd.h HelpCmd.h
qb.o: KpointCmd.h ListAtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h
qb.o: PlotCmd.h PrintCmd.h QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h
qb.o: SaveCmd.h SetCmd.h SpeciesCmd.h StatusCmd.h StrainCmd.h TorsionCmd.h
qb.o: AtomsDyn.h Cell.h CellDyn.h SlaterDet.h Basis.h Matrix.h CellLock.h
qb.o: CellMass.h ChargeMixCoeff.h ChargeMixNdim.h ChargeMixRcut.h Debug.h
qb.o: Ecut.h Ecutprec.h Ecuts.h Emass.h ExtStress.h FermiTemp.h Dt.h Nempty.h
qb.o: NetCharge.h Nrowmax.h RefCell.h Stress.h Thermostat.h ThTemp.h ThTime.h
qb.o: ThWidth.h WfDiag.h 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: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
QuitCmd.o: Control.h
QuitCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
RandomizeWfCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h
RandomizeWfCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
RandomizeWfCmd.o: SharedFilePtr.h Control.h
RandomizeWfCmd.o: Control.h
RefCell.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
RefCell.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
RefCell.o: ConstraintSet.h Wavefunction.h Control.h
release.o: release.h
ResetVcmCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
ResetVcmCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
ResetVcmCmd.o: Control.h
ResetVcmCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
RunCmd.o: RunCmd.h UserInterface.h BOSampleStepper.h SampleStepper.h Timer.h
RunCmd.o: EnergyFunctional.h ChargeDensity.h Context.h StructureFactor.h
RunCmd.o: Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
RunCmd.o: Wavefunction.h SharedFilePtr.h Control.h CPSampleStepper.h
RunCmd.o: Wavefunction.h Control.h CPSampleStepper.h
RunCmd.o: UserInterface.h
Sample.o: AtomSet.h Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
Sample.o: Wavefunction.h SharedFilePtr.h Control.h
Sample.o: Wavefunction.h Control.h
SampleHandler.o: StructureHandler.h
SampleReader.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
SampleReader.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
SampleReader.o: SampleReader.h SpeciesReader.h Species.h Basis.h
SampleReader.o: FourierTransform.h Timer.h SlaterDet.h Matrix.h
SampleReader.o: XMLGFPreprocessor.h
SampleReader.o: ConstraintSet.h Wavefunction.h Control.h SampleReader.h
SampleReader.o: SpeciesReader.h Species.h Basis.h FourierTransform.h Timer.h
SampleReader.o: SlaterDet.h Matrix.h XMLGFPreprocessor.h
SampleStepper.o: SampleStepper.h Timer.h Sample.h AtomSet.h Context.h Atom.h
SampleStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SampleStepper.o: SharedFilePtr.h Control.h Species.h
SampleStepper.o: Control.h Species.h
SampleStepper.o: Timer.h
SampleWriter.o: SampleWriter.h Context.h Sample.h AtomSet.h Atom.h D3vector.h
SampleWriter.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
SampleWriter.o: Control.h qbox_xmlns.h Timer.h
SampleWriter.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
SampleWriter.o: qbox_xmlns.h Timer.h SharedFilePtr.h
SampleWriter.o: Context.h
SaveCmd.o: SaveCmd.h UserInterface.h Sample.h AtomSet.h Context.h Atom.h
SaveCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SaveCmd.o: SharedFilePtr.h Control.h SampleWriter.h isodate.h release.h
SaveCmd.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h Control.h
SaveCmd.o: SampleWriter.h isodate.h release.h
SaveCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
SaveCmd.o: Control.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 SharedFilePtr.h Control.h Species.h
SDAIonicStepper.o: LineMinimizer.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: SharedFilePtr.h Control.h Species.h LineMinimizer.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: SharedFilePtr.h Control.h
SDCellStepper.o: CellStepper.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SDCellStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
SDCellStepper.o: Control.h
SDCellStepper.o: CellStepper.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SDCellStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
SDIonicStepper.o: SDIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDIonicStepper.o: Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
SDIonicStepper.o: Wavefunction.h SharedFilePtr.h Control.h Species.h
SDIonicStepper.o: Wavefunction.h Control.h Species.h
SDIonicStepper.o: IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
SDIonicStepper.o: D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SDIonicStepper.o: SharedFilePtr.h Control.h Species.h
SDIonicStepper.o: Control.h Species.h
SDWavefunctionStepper.o: SDWavefunctionStepper.h WavefunctionStepper.h
SDWavefunctionStepper.o: Timer.h Wavefunction.h D3vector.h UnitCell.h
SDWavefunctionStepper.o: SharedFilePtr.h SlaterDet.h Context.h Basis.h
SDWavefunctionStepper.o: Matrix.h Sample.h AtomSet.h Atom.h ConstraintSet.h
SDWavefunctionStepper.o: Control.h
SDWavefunctionStepper.o: SlaterDet.h Context.h Basis.h Matrix.h Sample.h
SDWavefunctionStepper.o: AtomSet.h Atom.h ConstraintSet.h Control.h
SDWavefunctionStepper.o: WavefunctionStepper.h Timer.h
SetCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SetCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
SetCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
sinft.o: sinft.h
SlaterDet.o: SlaterDet.h Context.h Basis.h D3vector.h UnitCell.h Matrix.h
SlaterDet.o: Timer.h FourierTransform.h blas.h Base64Transcoder.h
......@@ -569,23 +522,20 @@ SlaterDet.o: Context.h Basis.h D3vector.h UnitCell.h Matrix.h Timer.h
Species.o: Species.h Context.h spline.h sinft.h
SpeciesCmd.o: SpeciesCmd.h UserInterface.h Sample.h AtomSet.h Context.h
SpeciesCmd.o: Atom.h D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SpeciesCmd.o: SharedFilePtr.h Control.h SpeciesReader.h Species.h
SpeciesCmd.o: Control.h SpeciesReader.h Species.h
SpeciesCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SpeciesCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
SpeciesCmd.o: Control.h
SpeciesCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
Species.o: Context.h
SpeciesHandler.o: StructureHandler.h
SpeciesReader.o: Species.h Context.h SpeciesReader.h
SpeciesReader.o: Context.h
spline.o: spline.h
StatusCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
StatusCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
StatusCmd.o: Control.h
StatusCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
StrainCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
StrainCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
StrainCmd.o: Control.h
StrainCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
Stress.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Stress.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Stress.o: ConstraintSet.h Wavefunction.h Control.h
StructuredDocumentHandler.o: StrX.h StructureHandler.h
StructureFactor.o: StructureFactor.h Basis.h D3vector.h UnitCell.h Context.h
testAndersonMixer.o: Context.h AndersonMixer.h
......@@ -594,97 +544,67 @@ testBasis.o: Basis.h D3vector.h UnitCell.h Context.h
testBasisMapping.o: Context.h Basis.h D3vector.h UnitCell.h BasisMapping.h
testBasisMapping.o: Timer.h
testChargeDensity.o: Context.h Wavefunction.h D3vector.h UnitCell.h
testChargeDensity.o: SharedFilePtr.h ChargeDensity.h Timer.h SlaterDet.h
testChargeDensity.o: Basis.h Matrix.h FourierTransform.h
TestCmd.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
TestCmd.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
TestCmd.o: ExchangeOperator.h
testChargeDensity.o: ChargeDensity.h Timer.h SlaterDet.h Basis.h Matrix.h
testChargeDensity.o: FourierTransform.h
testContext.o: Context.h
testEnergyFunctional.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h
testEnergyFunctional.o: UnitCell.h ConstraintSet.h Wavefunction.h
testEnergyFunctional.o: SharedFilePtr.h Control.h EnergyFunctional.h
testEnergyFunctional.o: ChargeDensity.h Timer.h StructureFactor.h
test_fftw3.o: Timer.h
testEnergyFunctional.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
testEnergyFunctional.o: EnergyFunctional.h ChargeDensity.h Timer.h
testEnergyFunctional.o: StructureFactor.h
test_fftw.o: Timer.h
testFourierTransform.o: Context.h Basis.h D3vector.h UnitCell.h
testFourierTransform.o: FourierTransform.h Timer.h
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
testMemParse.o: StrX.h
testofstream.o: Context.h
testPParse.o: StrX.h
testreadSample.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
testreadSample.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
testreadSample.o: SampleReader.h
testSample.o: Context.h SlaterDet.h Basis.h D3vector.h UnitCell.h Matrix.h
testSample.o: Timer.h Sample.h AtomSet.h Atom.h ConstraintSet.h
testSample.o: Wavefunction.h SharedFilePtr.h Control.h
test_sinft.o: sinft.h readTSC.h
testSample.o: Wavefunction.h Control.h
testSlaterDet.o: Context.h SlaterDet.h Basis.h D3vector.h UnitCell.h Matrix.h
testSlaterDet.o: Timer.h FourierTransform.h
testSpecies.o: Species.h Context.h SpeciesReader.h
test_spline.o: spline.h
testStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
testStepper.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
testStepper.o: BOSampleStepper.h SampleStepper.h Timer.h EnergyFunctional.h
testStepper.o: ChargeDensity.h StructureFactor.h
testUnitCell.o: UnitCell.h D3vector.h
testWavefunction.o: Context.h Wavefunction.h D3vector.h UnitCell.h
testWavefunction.o: SharedFilePtr.h SlaterDet.h Basis.h Matrix.h Timer.h
testwrite.o: Context.h
testWavefunction.o: SlaterDet.h Basis.h Matrix.h Timer.h
testXCFunctional.o: LDAFunctional.h XCFunctional.h PBEFunctional.h Timer.h
testXMLGFPreprocessor.o: Context.h Matrix.h XMLGFPreprocessor.h
Thermostat.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Thermostat.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Thermostat.o: ConstraintSet.h Wavefunction.h Control.h
ThTemp.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ThTemp.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ThTemp.o: ConstraintSet.h Wavefunction.h Control.h
ThTime.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ThTime.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ThTime.o: ConstraintSet.h Wavefunction.h Control.h
ThWidth.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ThWidth.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
ThWidth.o: ConstraintSet.h Wavefunction.h Control.h
TorsionCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
TorsionCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
TorsionCmd.o: Control.h
TorsionCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
TorsionConstraint.o: TorsionConstraint.h Constraint.h D3vector.h AtomSet.h
TorsionConstraint.o: Context.h Atom.h UnitCell.h Species.h
TorsionConstraint.o: Constraint.h D3vector.h
truncateMLWF.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
truncateMLWF.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
truncateMLWF.o: SampleReader.h SampleWriter.h Basis.h FourierTransform.h
truncateMLWF.o: Timer.h SlaterDet.h Matrix.h isodate.h jade.h MLWFTransform.h
truncateMLWF.o: BasisMapping.h ComputeMLWFCmd.h UserInterface.h
UnitCell.o: UnitCell.h D3vector.h
UnitCell.o: D3vector.h
upf2qso.o: spline.h PeriodicTable.h
UserInterface.o: UserInterface.h qbox_xmlns.h
Wavefunction.o: Wavefunction.h D3vector.h UnitCell.h SharedFilePtr.h
Wavefunction.o: SlaterDet.h Context.h Basis.h Matrix.h Timer.h jacobi.h
Wavefunction.o: D3vector.h UnitCell.h SharedFilePtr.h
Wavefunction.o: Wavefunction.h D3vector.h UnitCell.h SlaterDet.h Context.h
Wavefunction.o: Basis.h Matrix.h Timer.h jacobi.h SharedFilePtr.h
Wavefunction.o: D3vector.h UnitCell.h
WavefunctionHandler.o: StructureHandler.h UnitCell.h D3vector.h
WavefunctionHandler.o: Wavefunction.h SharedFilePtr.h SlaterDet.h Context.h
WavefunctionHandler.o: Basis.h Matrix.h Timer.h
WavefunctionHandler.o: Wavefunction.h SlaterDet.h Context.h Basis.h Matrix.h
WavefunctionHandler.o: Timer.h
WavefunctionStepper.o: Timer.h
WfDiag.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
WfDiag.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
WfDiag.o: ConstraintSet.h Wavefunction.h Control.h
WfDyn.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
WfDyn.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h SlaterDet.h
WfDyn.o: Basis.h Matrix.h Timer.h
WfDyn.o: ConstraintSet.h Wavefunction.h Control.h SlaterDet.h Basis.h
WfDyn.o: Matrix.h Timer.h
Xc.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Xc.o: ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
Xc.o: ConstraintSet.h Wavefunction.h Control.h
XCPotential.o: XCPotential.h ChargeDensity.h Timer.h Context.h
XCPotential.o: LDAFunctional.h XCFunctional.h PBEFunctional.h
XCPotential.o: BLYPFunctional.h Basis.h D3vector.h UnitCell.h
XCPotential.o: FourierTransform.h blas.h
XCPotential.o: ChargeDensity.h Timer.h Context.h LDAFunctional.h
XCPotential.o: XCFunctional.h PBEFunctional.h BLYPFunctional.h
xmlextract.o: StrX.h
XMLGFPreprocessor.o: Timer.h Context.h Base64Transcoder.h Matrix.h
XMLGFPreprocessor.o: XMLGFPreprocessor.h
XMLGFPreprocessor.o: Matrix.h
xmlSpecies.o: qbox_xmlns.h
......@@ -15,7 +15,7 @@
// Matrix.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Matrix.C,v 1.20 2009-09-08 05:37:41 fgygi Exp $
// $Id: Matrix.C,v 1.21 2009-11-30 02:32:59 fgygi Exp $
#include <cassert>
#include <iostream>
......@@ -2395,8 +2395,8 @@ void DoubleMatrix::syevx(char uplo, valarray<double>& w, DoubleMatrix& z,
{
assert(m_==n_);
char jobz = 'V';
char range = 'A';
#ifdef SCALAPACK
char range = 'A';
int ione=1;
int lwork=-1;
double tmpwork;
......@@ -2673,6 +2673,20 @@ void ComplexMatrix::heevd(char uplo, valarray<double>& w, ComplexMatrix& z)
rwork, &lrwork, iwork, &liwork, &info);
//MPI_Bcast(&w[0], m_, MPI_DOUBLE, 0, ctxt_.comm());
if ( info != 0 )
{
cout << " Matrix::heevd requires lwork>=" << work[0] << endl;
cout << " Matrix::heevd, lwork>=" << lwork << endl;
cout << " Matrix::heevd, liwork>=" << liwork << endl;
cout << " Matrix::heevd, info=" << info<< endl;
#ifdef USE_MPI
MPI_Abort(MPI_COMM_WORLD, 2);
#else
exit(2);
#endif
delete[] work;
delete[] rwork;
delete[] iwork;
#else
// request optimal lwork size
int lwork=-1;
......@@ -2689,22 +2703,20 @@ void ComplexMatrix::heevd(char uplo, valarray<double>& w, ComplexMatrix& z)
z=*this;
zheev(&jobz, &uplo, &m_, z.val, &m_, &w[0], work, &lwork,
rwork, &info);
#endif
if ( info != 0 )
{
cout << " Matrix::heevd requires lwork>=" << work[0] << endl;
cout << " Matrix::heevd, lwork>=" << lwork << endl;
cout << " Matrix::heevd, liwork>=" << liwork << endl;
cout << " Matrix::heevd, info=" << info<< endl;
#ifdef USE_MPI
MPI_Abort(MPI_COMM_WORLD, 2);
#else
exit(2);
#endif