Commit 52de55ae by Francois Gygi

rel1_15_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@216 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 74801531
...@@ -47,9 +47,21 @@ determine library search path, even if makefile specifies another path. ...@@ -47,9 +47,21 @@ 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.
Mon May 3 16:34:49 PDT 2004
xlC 6.0 is broken when using the -D_LARGE_FILES macro. Reverted to
USE_CSTDIO_LFS for large file support as on mcr.
--------------------------------------------------------------------------------
rel1_15_0
Added R option for the cell_lock variable: rescale unit cell only (keep aspect
ratio fixed).
Corrected inconsistencies between BOSampleStepper.C and CPSampleStepper.C as
regards printing of variables during a run: unit_cell, enthalpy, pv.
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
rel1_14_3 rel1_14_3
Fixed calculation of ekin_e in MDWavefunctionStepper.C Fixed calculation of ekin_e in MDWavefunctionStepper.C to avoid small error
when printing ekin_e at the first iteration of a CP run. Note: only the printed
ekin_e is affected, wfs are correct.
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
rel1_14_2 rel1_14_2
Fixed Thermostat in MDIonicStepper.C Fixed Thermostat in MDIonicStepper.C
......
...@@ -3,9 +3,9 @@ ...@@ -3,9 +3,9 @@
// qb.C // qb.C
// //
//////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////
// $Id: qb.C,v 1.35 2004-05-03 23:20:59 fgygi Exp $ // $Id: qb.C,v 1.36 2004-05-04 21:27:01 fgygi Exp $
const char* const release = "1.14.3"; const char* const release = "1.15.0";
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>
......
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