Commit 82643b06 by Francois Gygi

Added BMD option


git-svn-id: http://qboxcode.org/svn/qb/trunk@686 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 8ae210ec
......@@ -15,7 +15,7 @@
// AtomsDyn.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomsDyn.h,v 1.6 2008-09-08 15:56:18 fgygi Exp $
// $Id: AtomsDyn.h,v 1.7 2009-04-30 22:22:23 fgygi Exp $
#ifndef ATOMSDYN_H
#define ATOMSDYN_H
......@@ -45,10 +45,15 @@ class AtomsDyn : public Var
}
string v = argv[1];
if ( !( v == "LOCKED" || v == "SD" || v == "SDA" || v == "CG" || v == "MD" ) )
if ( !( v == "LOCKED" ||
v == "SD" ||
v == "SDA" ||
v == "CG" ||
v == "MD" ||
v == "BMD" ) )
{
if ( ui->onpe0() )
cout << " atoms_dyn must be LOCKED or SD or SDA or CG or MD" << endl;
cout << " atoms_dyn must be LOCKED, SD, SDA, CG, MD or BMD" << endl;
return 1;
}
......
......@@ -15,7 +15,7 @@
// BOSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.C,v 1.48 2009-03-08 01:10:59 fgygi Exp $
// $Id: BOSampleStepper.C,v 1.49 2009-04-30 22:22:55 fgygi Exp $
#include "BOSampleStepper.h"
#include "EnergyFunctional.h"
......@@ -29,6 +29,7 @@
#include "SDAIonicStepper.h"
#include "CGIonicStepper.h"
#include "MDIonicStepper.h"
#include "BMDIonicStepper.h"
#include "SDCellStepper.h"
#include "Preconditioner.h"
#include "AndersonMixer.h"
......@@ -157,6 +158,8 @@ void BOSampleStepper::step(int niter)
ionic_stepper = new CGIonicStepper(s_);
else if ( atoms_dyn == "MD" )
ionic_stepper = new MDIonicStepper(s_);
else if ( atoms_dyn == "BMD" )
ionic_stepper = new BMDIonicStepper(s_);
if ( ionic_stepper )
ionic_stepper->setup_constraints();
......
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