Skip to content
Projects
Groups
Snippets
Help
This project
Loading...
Sign in / Register
Toggle navigation
qbox-public
Overview
Overview
Details
Activity
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
0
Issues
0
List
Board
Labels
Milestones
Merge Requests
0
Merge Requests
0
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Charts
Create a new issue
Commits
Issue Boards
Open sidebar
qbox
qbox-public
Commits
864db2bb
Commit
864db2bb
authored
Dec 17, 2004
by
Francois Gygi
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
rel1_23_0
git-svn-id:
http://qboxcode.org/svn/qb/trunk@325
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
8e4bc85d
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
32 additions
and
10 deletions
+32
-10
Makefile
src/Makefile
+18
-8
notes
src/notes
+12
-0
release.C
src/release.C
+2
-2
No files found.
src/Makefile
View file @
864db2bb
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.3
1 2004-12-02 22:25:07
fgygi Exp $
# $Id: Makefile,v 1.3
2 2004-12-17 23:43:01
fgygi Exp $
#------------------------------------------------------------------------------
#
include
$(TARGET).mk
#------------------------------------------------------------------------------
#
EXECS
=
qb testMatrix testFTGrid testGridFunction testBasis
\
EXEC
=
qb
TESTEXECS
=
testMatrix testFTGrid testGridFunction testBasis
\
testBlacsContext testSlaterDet testEnergyFunctional testSample
\
testChargeDensity testFourierTransform testSpecies testContext
...
...
@@ -28,9 +29,9 @@ OBJECTS=qb.o AtomSet.o Atom.o Species.o \
PSDWavefunctionStepper.o PSDAWavefunctionStepper.o
\
SDCellStepper.o ConfinementPotential.o Preconditioner.o
\
release.o qbox_xmlns.o isodate.o
\
AndersonMixer.o
$(PLTOBJECTS)
AndersonMixer.o
SDAIonicStepper.o
$(PLTOBJECTS)
CXXFLAGS
+=
-DTARGET
=
'"
$(TARGET)
"'
qb
:
$(OBJECTS)
$(EXEC)
:
$(OBJECTS)
$(LD)
$(DFLAGS)
-o
$@
$^
$(LDFLAGS)
lib
:
$(OBJECTS)
ar cr libqb.a
$^
...
...
@@ -119,7 +120,7 @@ SampleStepper.o EnergyFunctional.o
# Cleanup object files
clean
:
rm
-f
*
.o
rm
-f
$(EXECS)
rm
-f
$(EXEC
)
$(TESTEXEC
S)
rm
-rf
ti_files
rm
-f
libqb.a
#------------------------------------------------------------------------------
...
...
@@ -159,9 +160,9 @@ BOSampleStepper.o: UnitCell.h Control.h Timer.h EnergyFunctional.h
BOSampleStepper.o
:
ChargeDensity.h StructureFactor.h SlaterDet.h Basis.h
BOSampleStepper.o
:
Matrix.h WavefunctionStepper.h SDWavefunctionStepper.h
BOSampleStepper.o
:
PSDWavefunctionStepper.h PSDAWavefunctionStepper.h
BOSampleStepper.o
:
SDIonicStepper.h IonicStepper.h
MD
IonicStepper.h
BOSampleStepper.o
:
SDCellStepper.h CellStepper.h Precondition
er.h
BOSampleStepper.o
:
AndersonMix
er.h
BOSampleStepper.o
:
SDIonicStepper.h IonicStepper.h
SDA
IonicStepper.h
BOSampleStepper.o
:
AndersonMixer.h MDIonicStepper.h SDCellStepp
er.h
BOSampleStepper.o
:
CellStepper.h Precondition
er.h
BOSampleStepper.o
:
SampleStepper.h Sample.h AtomSet.h Context.h Atom.h
BOSampleStepper.o
:
D3vector.h Species.h Wavefunction.h UnitCell.h Control.h
BOSampleStepper.o
:
Timer.h EnergyFunctional.h ChargeDensity.h
...
...
@@ -259,6 +260,9 @@ Nempty.o: Wavefunction.h UnitCell.h Control.h
NonLocalPotential.o
:
NonLocalPotential.h AtomSet.h Context.h Atom.h
NonLocalPotential.o
:
D3vector.h Species.h Basis.h UnitCell.h SlaterDet.h
NonLocalPotential.o
:
Matrix.h Timer.h blas.h
NonLocalPotential-forces-ok.o
:
NonLocalPotential.h AtomSet.h Context.h Atom.h
NonLocalPotential-forces-ok.o
:
D3vector.h Species.h Basis.h UnitCell.h
NonLocalPotential-forces-ok.o
:
SlaterDet.h Matrix.h Timer.h blas.h
NonLocalPotential.o
:
AtomSet.h Context.h Atom.h D3vector.h Species.h Basis.h
NonLocalPotential.o
:
UnitCell.h SlaterDet.h Matrix.h Timer.h
Nrowmax.o
:
Sample.h AtomSet.h Context.h Atom.h D3vector.h Species.h
...
...
@@ -328,6 +332,12 @@ SaveCmd.o: D3vector.h Species.h Wavefunction.h UnitCell.h Control.h isodate.h
SaveCmd.o
:
release.h qbox_xmlns.h
SaveCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o
:
Species.h Wavefunction.h UnitCell.h Control.h
SDAIonicStepper.o
:
SDAIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDAIonicStepper.o
:
Context.h Atom.h D3vector.h Species.h Wavefunction.h
SDAIonicStepper.o
:
UnitCell.h Control.h AndersonMixer.h
SDAIonicStepper.o
:
IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
SDAIonicStepper.o
:
D3vector.h Species.h Wavefunction.h UnitCell.h Control.h
SDAIonicStepper.o
:
AndersonMixer.h
SDCellStepper.o
:
SDCellStepper.h CellStepper.h Sample.h AtomSet.h Context.h
SDCellStepper.o
:
Atom.h D3vector.h Species.h Wavefunction.h UnitCell.h
SDCellStepper.o
:
Control.h
...
...
src/notes
View file @
864db2bb
...
...
@@ -7,6 +7,18 @@ preferrable to use a single-column context when nst is small to avoid
memory problems.
--------------------------------------------------------------------------------
rel1_23_0
Added SDA algorithm for atoms dynamics: Anderson acceleration of SD.
New implementation of NonLocalPotential::energy, recomputing anl array at
every call.
Modified IonicStepper to make ekin and temp virtual. Implemented only in
MDIonicStepper.
--------------------------------------------------------------------------------
rel1_22_0
BOSampleStepper.C: new implementation of Kerker-Anderson charge mixing.
new variables charge_mix_rcut and charge_mix_coeff introduced: determine
the Kerker cutoff and mixing coefficient parameters.
--------------------------------------------------------------------------------
rel1_21_0
Context.[Ch]: redesigned Context to be column-major in all cases.
ChargeDensity.C: vcontext definition modified.
...
...
src/release.C
View file @
864db2bb
...
...
@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.1
4 2004-12-02 22:25:07
fgygi Exp $
// $Id: release.C,v 1.1
5 2004-12-17 23:43:01
fgygi Exp $
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.2
2
.0"
);
return
std
::
string
(
"1.2
3
.0"
);
}
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment