Commit 6a097341 by Francois Gygi

rel1_14_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@196 cba15fb0-1239-40c8-b417-11db7ca47a34
parent e319ae62
#------------------------------------------------------------------------------- #-------------------------------------------------------------------------------
# $Id: Makefile,v 1.22 2004-03-11 21:52:31 fgygi Exp $ # $Id: Makefile,v 1.23 2004-04-17 01:19:03 fgygi Exp $
#------------------------------------------------------------------------------ #------------------------------------------------------------------------------
# #
include $(TARGET).mk include $(TARGET).mk
...@@ -326,6 +326,8 @@ sinft.o: sinft.h ...@@ -326,6 +326,8 @@ sinft.o: sinft.h
SlaterDet.o: SlaterDet.h Context.h Basis.h D3vector.h UnitCell.h Matrix.h SlaterDet.o: SlaterDet.h Context.h Basis.h D3vector.h UnitCell.h Matrix.h
SlaterDet.o: Timer.h FourierTransform.h blas.h SlaterDet.o: Timer.h FourierTransform.h blas.h
SlaterDet.o: Context.h Basis.h D3vector.h UnitCell.h Matrix.h Timer.h SlaterDet.o: Context.h Basis.h D3vector.h UnitCell.h Matrix.h Timer.h
SlaterDet.tmp1.o: SlaterDet.h Context.h Basis.h D3vector.h UnitCell.h
SlaterDet.tmp1.o: Matrix.h Timer.h FourierTransform.h blas.h
Species.o: Species.h Context.h spline.h sinft.h Species.o: Species.h Context.h spline.h sinft.h
SpeciesCmd.o: SpeciesCmd.h UserInterface.h Sample.h AtomSet.h Context.h SpeciesCmd.o: SpeciesCmd.h UserInterface.h Sample.h AtomSet.h Context.h
SpeciesCmd.o: Atom.h D3vector.h Species.h Wavefunction.h UnitCell.h Control.h SpeciesCmd.o: Atom.h D3vector.h Species.h Wavefunction.h UnitCell.h Control.h
......
...@@ -48,7 +48,24 @@ determine library search path, even if makefile specifies another path. ...@@ -48,7 +48,24 @@ determine library search path, even if makefile specifies another path.
Created a libxerces-c.a using objects in $XERCESCDIR/lib and linked statically. Created a libxerces-c.a using objects in $XERCESCDIR/lib and linked statically.
This will avoid the problem of needing libxerces-c.so when using qbox. This will avoid the problem of needing libxerces-c.so when using qbox.
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
rel1_13_0 rel1_14_0 candidate
Matrix.h Reintroduced the clear() call in the resize members. Working with
uninitialized matrices sometimes caused NaNs to appear in the padding areas
of the danl matrix in NonLocalPotential.C.
Note that the clear() call was removed in rel1_13_0, which invalidates 1_13_0.
Matrix.C: Added assert()'s in clear() functions.
BOSampleStepper.C: Introduced quadratic extrapolation of wfs. Added calculation
of forces at each electronic step to monitor the convergence
of the force x velocity product.
PSDWavefunctionStepper.C: Fixed bug in usage of preconditioner (affects
1_13_0 only).
PSDAWavefunctionStepper.C: Fixed bug in usage of preconditioner (see above).
SlaterDet.[Ch]: introduced new orthogonalization and alignment functions:lowdin,
align, ortho_align.
--------------------------------------------------------------------------------
rel1_13_0 (not for release, see Matrix clear() bug above)
Implemented stress calculation and variable cell dynamics Implemented stress calculation and variable cell dynamics
Stress calculation works for s-only non-local potentials. Stress calculation works for s-only non-local potentials.
Changed names of variables tau0, taup to r0, rp (and keep tau for scaled Changed names of variables tau0, taup to r0, rp (and keep tau for scaled
......
...@@ -3,9 +3,9 @@ ...@@ -3,9 +3,9 @@
// qb.C // qb.C
// //
//////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////
// $Id: qb.C,v 1.31 2004-03-11 21:52:32 fgygi Exp $ // $Id: qb.C,v 1.32 2004-04-17 01:19:03 fgygi Exp $
const char* const release = "1.13.0"; const char* const release = "1.14.0";
const char* const xmlns_url = "http://www.llnl.gov/casc/fpmd/qbox/1.0"; const char* const xmlns_url = "http://www.llnl.gov/casc/fpmd/qbox/1.0";
#include <iostream> #include <iostream>
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment