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qbox
qbox-public
Commits
0b938310
Commit
0b938310
authored
Nov 04, 2006
by
Francois Gygi
Browse files
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Plain Diff
rel1_30_1
git-svn-id:
http://qboxcode.org/svn/qb/trunk@477
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
8f897d48
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4 changed files
with
65 additions
and
405 deletions
+65
-405
Makefile
src/Makefile
+50
-1
notes
src/notes
+11
-0
release.C
src/release.C
+2
-2
carbon.xml
xml/carbon.xml
+2
-402
No files found.
src/Makefile
View file @
0b938310
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.4
0 2006-08-22 15:23:28
fgygi Exp $
# $Id: Makefile,v 1.4
1 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
...
...
src/notes
View file @
0b938310
...
...
@@ -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.
...
...
src/release.C
View file @
0b938310
...
...
@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.3
1 2006-08-22 15:23:28
fgygi Exp $
// $Id: release.C,v 1.3
2 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
"
);
}
xml/carbon.xml
View file @
0b938310
...
...
@@ -14,7 +14,7 @@
<nquad>
0
</nquad>
<rquad>
0.0
</rquad>
<mesh_spacing>
0.01
</mesh_spacing>
<projector
l=
"0"
size=
"
7
00"
>
<projector
l=
"0"
size=
"
6
00"
>
<radial_potential>
-0.33768940E+00
-0.33360430E+00
...
...
@@ -616,106 +616,6 @@
-0.67001675E+00
-0.66889632E+00
-0.66777964E+00
-0.66666667E+00
-0.66555741E+00
-0.66445184E+00
-0.66334993E+00
-0.66225166E+00
-0.66115703E+00
-0.66006600E+00
-0.65897857E+00
-0.65789471E+00
-0.65681440E+00
-0.65573764E+00
-0.65466441E+00
-0.65359469E+00
-0.65252845E+00
-0.65146570E+00
-0.65040641E+00
-0.64935056E+00
-0.64829813E+00
-0.64724912E+00
-0.64620351E+00
-0.64516127E+00
-0.64412240E+00
-0.64308687E+00
-0.64205467E+00
-0.64102578E+00
-0.64000018E+00
-0.63897785E+00
-0.63795879E+00
-0.63694296E+00
-0.63593036E+00
-0.63492096E+00
-0.63391475E+00
-0.63291170E+00
-0.63191181E+00
-0.63091504E+00
-0.62992140E+00
-0.62893085E+00
-0.62794338E+00
-0.62695899E+00
-0.62597766E+00
-0.62499939E+00
-0.62402418E+00
-0.62305202E+00
-0.62208290E+00
-0.62111681E+00
-0.62015376E+00
-0.61919374E+00
-0.61823674E+00
-0.61728276E+00
-0.61633178E+00
-0.61538382E+00
-0.61443885E+00
-0.61349687E+00
-0.61255788E+00
-0.61162184E+00
-0.61068871E+00
-0.60975844E+00
-0.60883100E+00
-0.60790633E+00
-0.60698441E+00
-0.60606517E+00
-0.60514859E+00
-0.60423462E+00
-0.60332321E+00
-0.60241433E+00
-0.60150793E+00
-0.60060396E+00
-0.59970240E+00
-0.59880318E+00
-0.59790627E+00
-0.59701172E+00
-0.59611960E+00
-0.59523002E+00
-0.59434308E+00
-0.59345886E+00
-0.59257748E+00
-0.59169902E+00
-0.59082359E+00
-0.58995127E+00
-0.58908217E+00
-0.58821638E+00
-0.58735401E+00
-0.58649514E+00
-0.58563987E+00
-0.58478831E+00
-0.58394054E+00
-0.58309662E+00
-0.58225628E+00
-0.58141910E+00
-0.58058471E+00
-0.57975268E+00
-0.57892263E+00
-0.57809415E+00
-0.57726684E+00
-0.57644031E+00
-0.57561415E+00
-0.57478796E+00
-0.57396134E+00
-0.57313390E+00
-0.57230522E+00
</radial_potential>
<radial_function>
0.58505452E+00
...
...
@@ -1318,109 +1218,9 @@
0.30529061E-02
0.30183983E-02
0.29842842E-02
0.29505596E-02
0.29172197E-02
0.28842601E-02
0.28516767E-02
0.28194645E-02
0.27876196E-02
0.27561372E-02
0.27250135E-02
0.26942443E-02
0.26638256E-02
0.26337537E-02
0.26040243E-02
0.25746338E-02
0.25455782E-02
0.25168539E-02
0.24884569E-02
0.24603833E-02
0.24326297E-02
0.24051918E-02
0.23780665E-02
0.23512498E-02
0.23247381E-02
0.22985276E-02
0.22726154E-02
0.22469978E-02
0.22216716E-02
0.21966337E-02
0.21718806E-02
0.21474089E-02
0.21232157E-02
0.20992979E-02
0.20756519E-02
0.20522748E-02
0.20291633E-02
0.20063145E-02
0.19837250E-02
0.19613919E-02
0.19393122E-02
0.19174829E-02
0.18959014E-02
0.18745649E-02
0.18534708E-02
0.18326162E-02
0.18119987E-02
0.17916154E-02
0.17714638E-02
0.17515412E-02
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0.16931217E-02
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0.16552734E-02
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0.16000969E-02
0.15821205E-02
0.15643481E-02
0.15467770E-02
0.15294050E-02
0.15122298E-02
0.14952489E-02
0.14784599E-02
0.14618607E-02
0.14454490E-02
0.14292222E-02
0.14131783E-02
0.13973149E-02
0.13816298E-02
0.13661208E-02
0.13507855E-02
0.13356223E-02
0.13206296E-02
0.13058060E-02
0.12911501E-02
0.12766604E-02
0.12623355E-02
0.12481739E-02
0.12341744E-02
0.12203353E-02
0.12066554E-02
0.11931334E-02
0.11797678E-02
0.11665572E-02
0.11535002E-02
0.11405956E-02
0.11278420E-02
0.11152379E-02
0.11027806E-02
0.10904670E-02
0.10782939E-02
0.10662584E-02
0.10543574E-02
0.10425878E-02
0.10309467E-02
0.10194309E-02
0.10080376E-02
0.99676370E-03
0.98560622E-03
0.97456243E-03
0.96362922E-03
</radial_function>
</projector>
<projector
l=
"1"
size=
"
7
00"
>
<projector
l=
"1"
size=
"
6
00"
>
<radial_potential>
-0.10974928E+02
-0.10986093E+02
...
...
@@ -2022,106 +1822,6 @@
-0.67001675E+00
-0.66889632E+00
-0.66777964E+00
-0.66666667E+00
-0.66555741E+00
-0.66445184E+00
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-0.66115703E+00
-0.66006600E+00
-0.65897857E+00
-0.65789471E+00
-0.65681440E+00
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-0.65359469E+00
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-0.65146570E+00
-0.65040641E+00
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-0.64829813E+00
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-0.64620351E+00
-0.64516127E+00
-0.64412240E+00
-0.64308687E+00
-0.64205467E+00
-0.64102578E+00
-0.64000018E+00
-0.63897785E+00
-0.63795879E+00
-0.63694296E+00
-0.63593036E+00
-0.63492096E+00
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-0.63291170E+00
-0.63191181E+00
-0.63091504E+00
-0.62992140E+00
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-0.62794338E+00
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-0.59082359E+00
-0.58995127E+00
-0.58908217E+00
-0.58821638E+00
-0.58735401E+00
-0.58649514E+00
-0.58563987E+00
-0.58478831E+00
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-0.58309662E+00
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-0.58058471E+00
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-0.57644031E+00
-0.57561415E+00
-0.57478796E+00
-0.57396134E+00
-0.57313390E+00
-0.57230522E+00
</radial_potential>
<radial_function>
0.00000000E-00
...
...
@@ -2724,106 +2424,6 @@
0.10525412E-01
0.10442627E-01
0.10360510E-01
0.10279057E-01
0.10198261E-01
0.10118118E-01
0.10038620E-01
0.99597648E-02
0.98815449E-02
0.98039554E-02
0.97269909E-02
0.96506476E-02
0.95749181E-02
0.94997995E-02
0.94252862E-02
0.93513718E-02
0.92780534E-02
0.92053246E-02
0.91331815E-02
0.90616187E-02
0.89906324E-02
0.89202160E-02
0.88503659E-02
0.87810764E-02
0.87123448E-02
0.86441645E-02
0.85765319E-02
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0.48930328E-02
0.48553110E-02
0.48178448E-02
0.47806264E-02
0.47436482E-02
</radial_function>
</projector>
</norm_conserving_pseudopotential>
...
...
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