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qbox
qbox-public
Commits
616598ca
Commit
616598ca
authored
Aug 22, 2006
by
Francois Gygi
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rel1_30_0
git-svn-id:
http://qboxcode.org/svn/qb/trunk@469
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
25c5a3f5
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4 changed files
with
23 additions
and
16 deletions
+23
-16
Makefile
src/Makefile
+10
-11
notes
src/notes
+9
-1
pavane.mk
src/pavane.mk
+2
-2
release.C
src/release.C
+2
-2
No files found.
src/Makefile
View file @
616598ca
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.
39 2006-07-21 17:52:50
fgygi Exp $
# $Id: Makefile,v 1.
40 2006-08-22 15:23:28
fgygi Exp $
#------------------------------------------------------------------------------
#
include
$(TARGET).mk
...
...
@@ -332,12 +332,13 @@ qb.o: isodate.h release.h qbox_xmlns.h Context.h UserInterface.h Sample.h
qb.o
:
AtomSet.h Atom.h D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h
qb.o
:
Control.h Timer.h AngleCmd.h AtomCmd.h ConstraintCmd.h DistanceCmd.h
qb.o
:
HelpCmd.h ListAtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h
qb.o
:
PrintCmd.h QuitCmd.h RandomizeWfCmd.h RunCmd.h SaveCmd.h SetCmd.h
qb.o
:
SpeciesCmd.h StatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h CellDyn.h
qb.o
:
SlaterDet.h Basis.h Matrix.h CellLock.h CellMass.h ChargeMixCoeff.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
:
PrintCmd.h QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h
qb.o
:
SetCmd.h SpeciesCmd.h StatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h
qb.o
:
CellDyn.h SlaterDet.h Basis.h Matrix.h CellLock.h CellMass.h
qb.o
:
ChargeMixCoeff.h ChargeMixRcut.h Debug.h Ecut.h Ecutprec.h Ecuts.h
qb.o
:
Emass.h ExtStress.h FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h
qb.o
:
RefCell.h Stress.h Thermostat.h ThTemp.h ThTime.h ThWidth.h WfDiag.h
qb.o
:
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
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
...
...
@@ -347,6 +348,8 @@ RandomizeWfCmd.o: Control.h
RefCell.o
:
Sample.h AtomSet.h Context.h Atom.h D3vector.h ConstraintSet.h
RefCell.o
:
Wavefunction.h UnitCell.h Control.h
release.o
:
release.h
ResetVcmCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
ResetVcmCmd.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
RunCmd.o
:
RunCmd.h UserInterface.h Sample.h AtomSet.h Context.h Atom.h
RunCmd.o
:
D3vector.h ConstraintSet.h Wavefunction.h UnitCell.h Control.h
RunCmd.o
:
BOSampleStepper.h SampleStepper.h Timer.h EnergyFunctional.h
...
...
@@ -495,10 +498,6 @@ Wavefunction.o: D3vector.h UnitCell.h
WavefunctionHandler.o
:
StructureHandler.h UnitCell.h D3vector.h
WavefunctionHandler.o
:
Wavefunction.h SlaterDet.h Context.h Basis.h Matrix.h
WavefunctionHandler.o
:
Timer.h
WavefunctionStepper.o
:
WavefunctionStepper.h Sample.h AtomSet.h Context.h
WavefunctionStepper.o
:
Atom.h D3vector.h ConstraintSet.h Wavefunction.h
WavefunctionStepper.o
:
UnitCell.h Control.h Timer.h SlaterDet.h Basis.h
WavefunctionStepper.o
:
Matrix.h
WavefunctionStepper.o
:
Sample.h AtomSet.h Context.h Atom.h D3vector.h
WavefunctionStepper.o
:
ConstraintSet.h Wavefunction.h UnitCell.h Control.h
WavefunctionStepper.o
:
Timer.h
...
...
src/notes
View file @
616598ca
...
...
@@ -15,11 +15,19 @@ addition to forces f0. Use e0 to backtrack when energy rises in the SDA alg.
Optimal choice of alignment and orthogonalizations in BOSampleStepper.C
Bug: calculation starts if ref_cell is defined but not cell. Crash in FFT.
--------------------------------------------------------------------------------
Bug in scalapack pdgetri.f (inverse of square matrix)
Added bug
fix from J.Langou into local modified copy of pdgetri.f
Added bugfix from J.Langou into local modified copy of pdgetri.f
Must link to local pdgetri.o before the scalapack lib
--------------------------------------------------------------------------------
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.
StatusCmd.h: status cmd prints center of mass velocity.
MDIonicStepper.[Ch]: new thermostats ANDERSON LOWE. Old thermo renamed
to SCALING.
--------------------------------------------------------------------------------
rel1_29_1
BOSampleStepper.C: use wfmm only when needed. ASP extrapolation implemented.
Activate NTC or ASP extrapolation using debug variable.
...
...
src/pavane.mk
View file @
616598ca
...
...
@@ -3,7 +3,7 @@
# x8664_gcc.mk
#
#-------------------------------------------------------------------------------
# $Id: pavane.mk,v 1.
1 2006-07-21 17:56:50
fgygi Exp $
# $Id: pavane.mk,v 1.
2 2006-08-22 15:23:28
fgygi Exp $
#
PLT=Linux_x8664
#-------------------------------------------------------------------------------
...
...
@@ -26,7 +26,7 @@
INCLUDE = -I$(MPIDIR)/include -I$(FFTWDIR) -I$(XERCESCDIR)/include
CXXFLAGS= -
g
-D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
CXXFLAGS= -
O4
-D$(PLT) $(INCLUDE) $(PLTFLAGS) $(DFLAGS)
LIBPATH = -L$(GCCDIR)/lib -L$(FFTWDIR)/.libs -L/usr/X11R6/lib \
-L$(MPIDIR)/lib -L$(BLASDIR) -L/usr/lib \
...
...
src/release.C
View file @
616598ca
...
...
@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.3
0 2006-07-25 01:18:10
fgygi Exp $
// $Id: release.C,v 1.3
1 2006-08-22 15:23:28
fgygi Exp $
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.
29.1
"
);
return
std
::
string
(
"1.
30.0
"
);
}
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