Commit b747e8fb by Francois Gygi

rel1_14_3


git-svn-id: http://qboxcode.org/svn/qb/trunk@212 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 69e21f43
......@@ -48,9 +48,18 @@ determine library search path, even if makefile specifies another path.
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.
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rel1_14_3
Fixed calculation of ekin_e in MDWavefunctionStepper.C
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rel1_14_2
Fixed Thermostat in MDIonicStepper.C
Fixed use of ionic velocities at first step in CPSampleStepper.C
Known bug:
Calculation of ekin_e in MDWavefunctionStepper.C at the first iteration uses
the wf velocity at t=0. This is second order accurate, but not consistent with
the calculation of ekin_e in subsequent steps, which introduces a small error
in the printed ekin_e at the first iteration. Ekin_e should be calculated using
a first-order expression, i.e. (wf0-wfm)/dt to be consistent.
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rel1_14_1a
SlaterDet.C: Removed messages from resize about cell being enclosed by ref_cell.
......
......@@ -3,9 +3,9 @@
// qb.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: qb.C,v 1.34 2004-05-03 19:17:23 fgygi Exp $
// $Id: qb.C,v 1.35 2004-05-03 23:20:59 fgygi Exp $
const char* const release = "1.14.2";
const char* const release = "1.14.3";
const char* const xmlns_url = "http://www.llnl.gov/casc/fpmd/qbox/1.0";
#include <iostream>
......
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