Commit 0b938310 by Francois Gygi

rel1_30_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@477 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 8f897d48
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.40 2006-08-22 15:23:28 fgygi Exp $
# $Id: Makefile,v 1.41 2006-11-04 20:22:01 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -47,6 +47,34 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
Basis.o FourierTransform.o Matrix.o Context.o \
sinft.o spline.o UnitCell.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testreadSample: testreadSample.o \
Context.o AtomSet.o Atom.o Basis.o SlaterDet.o \
Constraint.o ConstraintSet.o Wavefunction.o UnitCell.o Matrix.o \
SampleReader.o StructuredDocumentHandler.o FourierTransform.o \
Species.o SpeciesReader.o sinft.o spline.o SpeciesHandler.o \
SampleHandler.o WavefunctionHandler.o AtomSetHandler.o \
Base64Transcoder.o ConstraintSet.o DistanceConstraint.o \
AngleConstraint.o TorsionConstraint.o XMLGFPreprocessor.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
bisection: bisection.o \
Context.o AtomSet.o Atom.o Basis.o SlaterDet.o \
Constraint.o ConstraintSet.o Wavefunction.o UnitCell.o Matrix.o \
SampleReader.o StructuredDocumentHandler.o FourierTransform.o \
Species.o SpeciesReader.o sinft.o spline.o SpeciesHandler.o \
SampleHandler.o WavefunctionHandler.o AtomSetHandler.o \
Base64Transcoder.o ConstraintSet.o DistanceConstraint.o \
AngleConstraint.o TorsionConstraint.o XMLGFPreprocessor.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
plotSample: plotSample.o \
Context.o AtomSet.o Atom.o Basis.o SlaterDet.o \
Constraint.o ConstraintSet.o Wavefunction.o UnitCell.o Matrix.o \
SampleReader.o StructuredDocumentHandler.o FourierTransform.o \
Species.o SpeciesReader.o sinft.o spline.o SpeciesHandler.o \
SampleHandler.o WavefunctionHandler.o AtomSetHandler.o \
Base64Transcoder.o ConstraintSet.o DistanceConstraint.o \
AngleConstraint.o TorsionConstraint.o XMLGFPreprocessor.o \
ChargeDensity.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testChargeDensity: testChargeDensity.o ChargeDensity.o \
Wavefunction.o SlaterDet.o \
Basis.o FourierTransform.o Matrix.o UnitCell.o Context.o
......@@ -63,6 +91,9 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
testSlaterDet: testSlaterDet.o SlaterDet.o FourierTransform.o \
Basis.o UnitCell.o Matrix.o Context.o Base64Transcoder.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testBasisMapping: testBasisMapping.o BasisMapping.o Basis.o \
Context.o UnitCell.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testSpecies: testSpecies.o Species.o sinft.o spline.o Context.o \
SpeciesReader.o StructuredDocumentHandler.o SpeciesHandler.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
......@@ -72,6 +103,8 @@ CXXFLAGS += -DTARGET='"$(TARGET)"'
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testjacobi: testjacobi.o jacobi.o Matrix.o Context.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testjade: testjade.o jade.o Matrix.o Context.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
testFourierTransform: testFourierTransform.o FourierTransform.o \
Context.o Basis.o UnitCell.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
......@@ -164,6 +197,10 @@ AtomSetHandler.o: StructureHandler.h D3vector.h
Base64Transcoder.o: Base64Transcoder.h
Basis.o: Basis.h D3vector.h UnitCell.h Context.h
Basis.o: D3vector.h UnitCell.h
BasisMapping.o: Basis.h D3vector.h UnitCell.h Context.h BasisMapping.h
bisection.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h ConstraintSet.h
bisection.o: Wavefunction.h UnitCell.h Control.h SampleReader.h Basis.h
bisection.o: FourierTransform.h Timer.h SlaterDet.h Matrix.h
BLYPFunctional.o: BLYPFunctional.h XCFunctional.h
BLYPFunctional.o: XCFunctional.h
BOSampleStepper.o: BOSampleStepper.h SampleStepper.h Sample.h AtomSet.h
......@@ -305,6 +342,10 @@ Nrowmax.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
Nrowmax.o: Wavefunction.h UnitCell.h Control.h
PBEFunctional.o: PBEFunctional.h XCFunctional.h
PBEFunctional.o: XCFunctional.h
plotSample.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h ConstraintSet.h
plotSample.o: Wavefunction.h UnitCell.h Control.h SampleReader.h Basis.h
plotSample.o: FourierTransform.h Timer.h SlaterDet.h Matrix.h Species.h
plotSample.o: atomic_properties.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 ConstraintSet.h Wavefunction.h UnitCell.h
......@@ -378,6 +419,7 @@ SaveCmd.o: D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h Control.h
SaveCmd.o: isodate.h release.h qbox_xmlns.h
SaveCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o: ConstraintSet.h Wavefunction.h UnitCell.h Control.h
scansample.o: Timer.h
SDAIonicStepper.o: SDAIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDAIonicStepper.o: Context.h Atom.h D3vector.h ConstraintSet.h Wavefunction.h
SDAIonicStepper.o: UnitCell.h Control.h Species.h AndersonMixer.h
......@@ -407,6 +449,9 @@ SetCmd.o: ConstraintSet.h Wavefunction.h UnitCell.h Control.h
ShiftMapping.o: Basis.h D3vector.h UnitCell.h Context.h ShiftMapping.h
ShiftMapping.o: BasisMapping.h
ShiftMapping.o: BasisMapping.h
SinCosMapping.o: Basis.h D3vector.h UnitCell.h Context.h SinCosMapping.h
SinCosMapping.o: Timer.h
SinCosMapping.o: Timer.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
......@@ -430,9 +475,12 @@ Stress.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
Stress.o: Wavefunction.h UnitCell.h Control.h
StructuredDocumentHandler.o: StrX.h StructureHandler.h
StructureFactor.o: StructureFactor.h Basis.h D3vector.h UnitCell.h
t.o: D3vector.h
testAndersonMixer.o: Context.h AndersonMixer.h
testBase64Transcoder.o: Base64Transcoder.h
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: ChargeDensity.h Timer.h SlaterDet.h Basis.h Matrix.h
testChargeDensity.o: FourierTransform.h
......@@ -448,6 +496,7 @@ testFourierTransform.o: FourierTransform.h Timer.h
testHandler.o: StrX.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
testMapping.o: Basis.h D3vector.h UnitCell.h Context.h ShiftMapping.h
testMapping.o: BasisMapping.h
......
......@@ -10,6 +10,8 @@ gfdata matrix used in XMLGFPreprocessor uses a single-row context. May be
preferrable to use a single-column context when nst is small to avoid
memory problems.
XMLGFPreprocessor crashes at XMLGFPreprocessor.C:548 on h2o32md.xml files.
Include current energy e0 in arguments of IonicStepper::compute_rp, in
addition to forces f0. Use e0 to backtrack when energy rises in the SDA alg.
......@@ -21,6 +23,15 @@ Bug in scalapack pdgetri.f (inverse of square matrix)
Added bugfix from J.Langou into local modified copy of pdgetri.f
Must link to local pdgetri.o before the scalapack lib
--------------------------------------------------------------------------------
rel1_30_1
Wavefunction.C: typos
XMLGFPreprocessor.C: fixed bug in boundary adjustment.
jacobi.C: implement special case of fewer blocks than process columns.
BOSampleStepper.C: Moved Kerker preconditioning of charge density update
before Anderson acceleration.
ChargeMixCoeff.h: Changed default value to 1.0
ExtStress.h: initialize with zero in ctor
--------------------------------------------------------------------------------
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.
......
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.31 2006-08-22 15:23:28 fgygi Exp $
// $Id: release.C,v 1.32 2006-11-04 20:21:37 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.30.0");
return std::string("1.30.1");
}
......@@ -14,7 +14,7 @@
<nquad> 0 </nquad>
<rquad> 0.0 </rquad>
<mesh_spacing> 0.01 </mesh_spacing>
<projector l="0" size="700">
<projector l="0" size="600">
<radial_potential>
-0.33768940E+00
-0.33360430E+00
......@@ -616,106 +616,6 @@
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</radial_potential>
<radial_function>
0.58505452E+00
......@@ -1318,109 +1218,9 @@
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</radial_function>
</projector>
<projector l="1" size="700">
<projector l="1" size="600">
<radial_potential>
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......@@ -2022,106 +1822,6 @@
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</radial_potential>
<radial_function>
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......@@ -2724,106 +2424,6 @@
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</radial_function>
</projector>
</norm_conserving_pseudopotential>
......
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