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Commits
0ab43f7b
Commit
0ab43f7b
authored
Oct 28, 2004
by
Francois Gygi
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rel1_20_1
git-svn-id:
http://qboxcode.org/svn/qb/trunk@288
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
4c964861
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2 changed files
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30 additions
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24 deletions
+30
-24
Makefile
src/Makefile
+25
-24
notes
src/notes
+5
-0
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src/Makefile
View file @
0ab43f7b
#-------------------------------------------------------------------------------
# $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 XC
Functional.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 PBE
Functional.h
EnergyFunctional.o
:
BLYPFunctional.h NonLocalPotential.h
EnergyFunctional.o
:
ConfinementPotential.h blas.h
EnergyFunctional.o
:
ChargeDensity.h
Context.h StructureFactor.h Time
r.h
EnergyFunctional.o
:
ChargeDensity.h
Timer.h Context.h StructureFacto
r.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
StructureFacto
r.h
testEnergyFunctional.o
:
Time
r.h
testEnergyFunctional.o
:
EnergyFunctional.h ChargeDensity.h
Time
r.h
testEnergyFunctional.o
:
StructureFacto
r.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
...
...
src/notes
View file @
0ab43f7b
...
...
@@ -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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