Commit 0ab43f7b by Francois Gygi

rel1_20_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@288 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 4c964861
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.29 2004-10-15 18:07:44 fgygi Exp $
# $Id: Makefile,v 1.30 2004-10-28 17:33:17 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -118,6 +118,7 @@ SampleStepper.o EnergyFunctional.o
rm -f *.o
rm -f $(EXECS)
rm -rf ti_files
rm -f libqb.a
#------------------------------------------------------------------------------
ctags :
etags -o tags *.[Ch]
......@@ -170,10 +171,10 @@ CellMass.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
CellMass.o: Wavefunction.h UnitCell.h Control.h
CellStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
CellStepper.o: Wavefunction.h UnitCell.h Control.h
ChargeDensity.o: ChargeDensity.h Context.h Basis.h D3vector.h UnitCell.h
ChargeDensity.o: Wavefunction.h FourierTransform.h Timer.h SlaterDet.h
ChargeDensity.o: ChargeDensity.h Timer.h Context.h Basis.h D3vector.h
ChargeDensity.o: UnitCell.h Wavefunction.h FourierTransform.h SlaterDet.h
ChargeDensity.o: Matrix.h
ChargeDensity.o: Context.h
ChargeDensity.o: Timer.h Context.h
ConfinementPotential.o: ConfinementPotential.h Basis.h D3vector.h UnitCell.h
Context.o: Context.h
CPSampleStepper.o: CPSampleStepper.h SampleStepper.h Sample.h AtomSet.h
......@@ -199,14 +200,14 @@ Ecuts.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
Ecuts.o: Wavefunction.h UnitCell.h Control.h
Emass.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
Emass.o: Wavefunction.h UnitCell.h Control.h
EnergyFunctional.o: EnergyFunctional.h ChargeDensity.h Context.h
EnergyFunctional.o: StructureFactor.h Timer.h Sample.h AtomSet.h Atom.h
EnergyFunctional.o: D3vector.h Species.h Wavefunction.h UnitCell.h Control.h
EnergyFunctional.o: 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: EnergyFunctional.h ChargeDensity.h Timer.h Context.h
EnergyFunctional.o: StructureFactor.h Sample.h AtomSet.h Atom.h D3vector.h
EnergyFunctional.o: Species.h Wavefunction.h UnitCell.h Control.h SlaterDet.h
EnergyFunctional.o: Basis.h Matrix.h FourierTransform.h XCPotential.h
EnergyFunctional.o: LDAFunctional.h XCFunctional.h PBEFunctional.h
EnergyFunctional.o: BLYPFunctional.h NonLocalPotential.h
EnergyFunctional.o: ConfinementPotential.h blas.h
EnergyFunctional.o: ChargeDensity.h Context.h StructureFactor.h Timer.h
EnergyFunctional.o: ChargeDensity.h Timer.h Context.h StructureFactor.h
ExtStress.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
ExtStress.o: Wavefunction.h UnitCell.h Control.h
FermiTemp.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
......@@ -254,11 +255,10 @@ Nrowmax.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
Nrowmax.o: Wavefunction.h UnitCell.h Control.h
PBEFunctional.o: PBEFunctional.h XCFunctional.h
PBEFunctional.o: XCFunctional.h
Preconditioner.o: Preconditioner.h EnergyFunctional.h ChargeDensity.h
Preconditioner.o: Context.h StructureFactor.h Timer.h Sample.h AtomSet.h
Preconditioner.o: Atom.h D3vector.h Species.h Wavefunction.h UnitCell.h
Preconditioner.o: Control.h Basis.h SlaterDet.h Matrix.h
Preconditioner.o: ConfinementPotential.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 Species.h Wavefunction.h UnitCell.h Control.h
Preconditioner.o: Basis.h SlaterDet.h Matrix.h ConfinementPotential.h
PrintCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
PrintCmd.o: Species.h Wavefunction.h UnitCell.h Control.h
PSDAWavefunctionStepper.o: PSDAWavefunctionStepper.h WavefunctionStepper.h
......@@ -363,13 +363,13 @@ StructureFactor.o: StructureFactor.h Basis.h D3vector.h UnitCell.h
testBase64Transcoder.o: Base64Transcoder.h
testBasis.o: Basis.h D3vector.h UnitCell.h Context.h
testChargeDensity.o: Context.h Wavefunction.h D3vector.h UnitCell.h
testChargeDensity.o: ChargeDensity.h SlaterDet.h Basis.h Matrix.h Timer.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: Species.h Wavefunction.h UnitCell.h Control.h
testEnergyFunctional.o: EnergyFunctional.h ChargeDensity.h StructureFactor.h
testEnergyFunctional.o: Timer.h
testEnergyFunctional.o: EnergyFunctional.h ChargeDensity.h Timer.h
testEnergyFunctional.o: StructureFactor.h
test_fftw3.o: Timer.h
test_fftw.o: Timer.h
testFourierTransform.o: Context.h Basis.h D3vector.h UnitCell.h
......@@ -426,11 +426,12 @@ WfDyn.o: Wavefunction.h UnitCell.h Control.h SlaterDet.h Basis.h Matrix.h
WfDyn.o: Timer.h
Xc.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h Wavefunction.h
Xc.o: UnitCell.h Control.h
XCPotential.o: XCPotential.h ChargeDensity.h Context.h LDAFunctional.h
XCPotential.o: XCFunctional.h PBEFunctional.h BLYPFunctional.h Basis.h
XCPotential.o: D3vector.h UnitCell.h FourierTransform.h Timer.h blas.h
XCPotential.o: ChargeDensity.h Context.h LDAFunctional.h XCFunctional.h
XCPotential.o: PBEFunctional.h BLYPFunctional.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
xmlget.o: StrX.h
XMLGFPreprocessor.o: Timer.h Context.h Base64Transcoder.h Matrix.h
......
......@@ -7,6 +7,9 @@ preferrable to use a single-column context when nst is small to avoid
memory problems.
--------------------------------------------------------------------------------
rel1_20_1
NonLocalPotential.C: fixed index calculation (bug 38).
--------------------------------------------------------------------------------
rel1_20_0
Wavefunction.C: Changed allocation of sd context to column-major order to get
contiguous nodes in context columns.
......@@ -15,6 +18,8 @@ Nrowmax.h: add update_occ when changing nrowmax.
Matrix.C:219 and similar: removed assert. Some valptr may be 0 on some blocks.
SlaterDet.C: print sdcontext dimensions in SlaterDet::info.
ChargeDensity.C: added (void*) cast to delete statements (for xlC 7.0).
Known bug #38: incorrect forces with nrowmax=16 with 512 tasks. Occurs when
nrowmax <= (ntasks/nrowmax)/2.
--------------------------------------------------------------------------------
rel1_19_0 2004-10-04
BOSampleStepper.C: Implemented simple charge mixing for SCF iterations.
......
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