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Commit cb28c0e6 by Francois Gygi
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Cleaned up XML output format. Removed comments. Added <timing> tag. 


git-svn-id: http://qboxcode.org/svn/qb/trunk@574 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 32e60b21
Showing with 250 additions and 299 deletions
src/AngleCmd.h
......@@ -3,7 +3,7 @@
// AngleCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleCmd.h,v 1.2 2007-10-19 16:24:03 fgygi Exp $
// $Id: AngleCmd.h,v 1.3 2008-02-12 05:39:19 fgygi Exp $
#ifndef ANGLECMD_H
#define ANGLECMD_H
......@@ -52,14 +52,11 @@ class AngleCmd : public Cmd
if ( ui->onpe0() )
{
if ( a1 == 0 )
cout << " <!-- AngleCmd: atom " << name1 << " not defined -->"
<< endl;
cout << " AngleCmd: atom " << name1 << " not defined" << endl;
if ( a2 == 0 )
cout << " <!-- AngleCmd: atom " << name2 << " not defined -->"
<< endl;
cout << " AngleCmd: atom " << name2 << " not defined" << endl;
if ( a3 == 0 )
cout << " <!-- AngleCmd: atom " << name3 << " not defined -->"
<< endl;
cout << " AngleCmd: atom " << name3 << " not defined" << endl;
}
return 1;
}
......@@ -68,8 +65,8 @@ class AngleCmd : public Cmd
{
if ( ui->onpe0() )
{
cout << " <!-- AngleCmd: replicated atoms in " << name1
<< " " << name2 << " " << name3 << " -->" << endl;
cout << " AngleCmd: replicated atoms in " << name1
<< " " << name2 << " " << name3 << endl;
}
return 1;
}
......@@ -80,7 +77,7 @@ class AngleCmd : public Cmd
{
if ( ui->onpe0() )
{
cout << " <!-- AngleCmd: atoms are too close -->" << endl;
cout << " AngleCmd: atoms are too close" << endl;
}
return 1;
}
......@@ -91,10 +88,10 @@ class AngleCmd : public Cmd
if ( ui->onpe0() )
{
cout.setf(ios::fixed,ios::floatfield);
cout << " <!-- angle " << name1 << "-" << name2 << "-" << name3
cout << " angle " << name1 << "-" << name2 << "-" << name3
<< ": "
<< setprecision(3)
<< a << " (deg) -->" << endl;
<< a << " (deg)" << endl;
}
return 0;
}
......
src/AngleConstraint.C
......@@ -3,7 +3,7 @@
// AngleConstraint.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleConstraint.C,v 1.3 2007-10-19 16:24:03 fgygi Exp $
// $Id: AngleConstraint.C,v 1.4 2008-02-12 05:39:18 fgygi Exp $
#include "AngleConstraint.h"
#include "AtomSet.h"
......@@ -136,7 +136,6 @@ vector<vector<double> > &rp) const
m3_inv_ * g3 * g3p;
#if DEBUG_CONSTRAINTS
cout << " <!-- ";
cout << " AngleConstraint::enforce_r: "
<< name1_ << " " << name2_ << " " << name3_
<< " angle = " << ap << endl;
......@@ -156,7 +155,6 @@ vector<vector<double> > &rp) const
cout << " AngleConstraint::enforce_r: g2p = " << g2p << endl;
cout << " AngleConstraint::enforce_r: g3p = " << g3p << endl;
cout << " AngleConstraint::enforce_r: den = " << den << endl;
cout << " -->" << endl;
#endif
if ( err < tol_ ) return true;
......@@ -213,7 +211,6 @@ vector<vector<double> > &v0) const
const double err = fabs(proj)/sqrt(norm2);
#if DEBUG_CONSTRAINTS
cout << " <!-- ";
cout << " AngleConstraint::enforce_v: "
<< name1_ << " " << name2_ << " " << name3_ << endl;
cout << " AngleConstraint::enforce_v: tol = " << tol_ << endl;
......@@ -221,7 +218,6 @@ vector<vector<double> > &v0) const
cout << " AngleConstraint::enforce_v: g1 = " << g1 << endl;
cout << " AngleConstraint::enforce_v: g2 = " << g2 << endl;
cout << " AngleConstraint::enforce_v: g3 = " << g3 << endl;
cout << " -->" << endl;
#endif
if ( err < tol_ ) return true;
......@@ -297,8 +293,7 @@ void AngleConstraint::compute_force(const vector<vector<double> > &r0,
m2_inv_ * ( (r12s+r32s-2*sqrt(r12s*r32s)*cos_theta) /(r12s*r32s) ) +
m3_inv_ / r32s
);
cout << " <!-- AngleConstraint: z=" << z << " zcheck=" << zcheck << " -->"
<< endl;
cout << " AngleConstraint: z=" << z << " zcheck=" << zcheck << endl;
#endif
}
......
src/AtomSet.C
......@@ -3,7 +3,7 @@
// AtomSet.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSet.C,v 1.19 2008-02-03 22:53:54 fgygi Exp $
// $Id: AtomSet.C,v 1.20 2008-02-12 05:39:18 fgygi Exp $
#include "AtomSet.h"
#include "Species.h"
......@@ -37,9 +37,8 @@ bool AtomSet::addSpecies(Species* sp, string name)
if ( ctxt_.onpe0() )
{
cout << endl << " <!-- species " << sp->name() << ":" << endl;
cout << endl << " species " << sp->name() << ":" << endl;
sp->info(cout);
cout << " -->" << endl;
}
return true;
}
......
src/AtomSetHandler.C
......@@ -3,7 +3,7 @@
// AtomSetHandler.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSetHandler.C,v 1.9 2008-02-03 22:53:54 fgygi Exp $
// $Id: AtomSetHandler.C,v 1.10 2008-02-12 05:39:18 fgygi Exp $
#if USE_XERCES
......@@ -96,14 +96,14 @@ void AtomSetHandler::endElement(const XMLCh* const uri,
as_.context().ibcast_send(1,1,(int*)&event,1);
// notify listening nodes
double buf[9];
buf[0] = as_.unit_cell.a(0).x;
buf[1] = as_.unit_cell.a(0).y;
buf[0] = as_.unit_cell.a(0).x;
buf[1] = as_.unit_cell.a(0).y;
buf[2] = as_.unit_cell.a(0).z;
buf[3] = as_.unit_cell.a(1).x;
buf[4] = as_.unit_cell.a(1).y;
buf[3] = as_.unit_cell.a(1).x;
buf[4] = as_.unit_cell.a(1).y;
buf[5] = as_.unit_cell.a(1).z;
buf[6] = as_.unit_cell.a(2).x;
buf[7] = as_.unit_cell.a(2).y;
buf[6] = as_.unit_cell.a(2).x;
buf[7] = as_.unit_cell.a(2).y;
buf[8] = as_.unit_cell.a(2).z;
as_.context().dbcast_send(9,1,buf,9);
}
......
src/BOSampleStepper.C
......@@ -3,7 +3,7 @@
// BOSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.C,v 1.35 2008-02-03 22:53:55 fgygi Exp $
// $Id: BOSampleStepper.C,v 1.36 2008-02-12 05:39:18 fgygi Exp $
#include "BOSampleStepper.h"
#include "EnergyFunctional.h"
......@@ -45,10 +45,11 @@ BOSampleStepper::~BOSampleStepper()
s_.ctxt_.dmax(1,1,&tmax,1);
if ( s_.ctxt_.myproc()==0 )
{
cout << "<!-- timing "
<< setw(15) << (*i).first
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << "<timing name=\""
<< setw(15) << (*i).first << "\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
}
}
}
......@@ -183,7 +184,7 @@ void BOSampleStepper::step(int niter)
#endif
if ( onpe0 )
cout << " <iteration count=\"" << iter+1 << "\">\n";
cout << "<iteration count=\"" << iter+1 << "\">\n";
if ( ionic_stepper )
atoms.sync();
......@@ -534,7 +535,7 @@ void BOSampleStepper::step(int niter)
for ( int itscf = 0; itscf < nitscf_; itscf++ )
{
if ( nite_ > 1 && onpe0 )
cout << " <!-- BOSampleStepper: start scf iteration -->" << endl;
cout << " BOSampleStepper: start scf iteration" << endl;
// compute new density in cd_.rhog
tmap["charge"].start();
......@@ -592,8 +593,8 @@ void BOSampleStepper::step(int niter)
mixer.update((double*)&drhog[0],&theta,(double*)&drhog_bar[0]);
if ( onpe0 )
{
cout << " <!-- Charge mixing: Anderson theta="
<< theta << " -->" << endl;
cout << " Charge mixing: Anderson theta="
<< theta << endl;
}
}
......@@ -692,17 +693,15 @@ void BOSampleStepper::step(int niter)
const double wf_entropy = wf.entropy();
if ( onpe0 )
{
cout << " <!-- Wavefunction entropy: " << wf_entropy
<< " -->" << endl;
cout << " Wavefunction entropy: " << wf_entropy << endl;
const double boltz = 1.0 / ( 11605.0 * 2.0 * 13.6058 );
cout << " <!-- Entropy contribution to free energy: "
<< - wf_entropy * s_.ctrl.fermi_temp * boltz
<< " -->" << endl;
cout << " Entropy contribution to free energy: "
<< - wf_entropy * s_.ctrl.fermi_temp * boltz << endl;
}
}
if ( nite_ > 1 && onpe0 )
cout << " <!-- BOSampleStepper: end scf iteration -->" << endl;
cout << " BOSampleStepper: end scf iteration" << endl;
} // for itscf
......@@ -738,11 +737,11 @@ void BOSampleStepper::step(int niter)
s_.ctxt_.dmax(1,1,&tmax,1);
if ( onpe0 )
{
cout << " <!-- timing "
<< setw(15) << "iteration"
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << " </iteration>" << endl;
cout << " <timing name=\"iteration\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
cout << "</iteration>" << endl;
}
if ( compute_forces )
s_.constraints.update_constraints(dt);
......
src/CPSampleStepper.C
......@@ -3,7 +3,7 @@
// CPSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CPSampleStepper.C,v 1.15 2008-02-03 22:53:55 fgygi Exp $
// $Id: CPSampleStepper.C,v 1.16 2008-02-12 05:39:18 fgygi Exp $
#include "CPSampleStepper.h"
#include "SlaterDet.h"
......@@ -57,10 +57,11 @@ CPSampleStepper::~CPSampleStepper(void)
s_.ctxt_.dmax(1,1,&tmax,1);
if ( s_.ctxt_.myproc()==0 )
{
cout << "<!-- timing "
<< setw(15) << (*i).first
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << "<timing name=\""
<< setw(15) << (*i).first << "\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
}
}
}
......@@ -128,7 +129,7 @@ void CPSampleStepper::step(int niter)
tm_iter.reset();
tm_iter.start();
if ( s_.ctxt_.mype() == 0 )
cout << " <iteration count=\"" << iter+1 << "\">\n";
cout << "<iteration count=\"" << iter+1 << "\">\n";
if ( mdionic_stepper )
atoms.sync();
......@@ -270,7 +271,7 @@ void CPSampleStepper::step(int niter)
ef_.energy(compute_hpsi,dwf,compute_forces,fion,compute_stress,sigma_eks);
if ( s_.ctxt_.mype() == 0 )
cout << " </iteration>" << endl;
cout << "</iteration>" << endl;
// print iteration time
tm_iter.stop();
......@@ -281,10 +282,10 @@ void CPSampleStepper::step(int niter)
s_.ctxt_.dmax(1,1,&tmax,1);
if ( s_.ctxt_.myproc()==0 )
{
cout << " <!-- timing "
<< setw(15) << "iteration"
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << " <timing name=\"iteration\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
}
if ( compute_forces )
s_.constraints.update_constraints(dt);
......
src/ChargeDensity.C
......@@ -3,7 +3,7 @@
// ChargeDensity.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ChargeDensity.C,v 1.15 2007-11-08 20:09:42 fgygi Exp $
// $Id: ChargeDensity.C,v 1.16 2008-02-12 05:39:19 fgygi Exp $
#include "ChargeDensity.h"
#include "Basis.h"
......@@ -92,10 +92,11 @@ ChargeDensity::~ChargeDensity(void)
ctxt_.dmax(1,1,&tmax,1);
if ( ctxt_.myproc()==0 )
{
cout << "<!-- timing "
<< setw(15) << (*i).first
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << "<timing name=\""
<< setw(15) << (*i).first << "\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
}
}
}
......@@ -149,8 +150,8 @@ void ChargeDensity::update_density(void)
{
cout.setf(ios::fixed,ios::floatfield);
cout.setf(ios::right,ios::adjustfield);
cout << " <!-- total_electronic_charge: " << setprecision(8) << sum
<< " -->" << endl;
cout << " total_electronic_charge: " << setprecision(8) << sum
<< endl;
}
tmap["charge_vft"].start();
......@@ -182,5 +183,3 @@ void ChargeDensity::update_rhor(void)
}
}
}
src/DistanceCmd.h
......@@ -3,7 +3,7 @@
// DistanceCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: DistanceCmd.h,v 1.3 2007-10-19 16:24:04 fgygi Exp $
// $Id: DistanceCmd.h,v 1.4 2008-02-12 05:39:18 fgygi Exp $
#ifndef DISTANCECMD_H
#define DISTANCECMD_H
......@@ -51,10 +51,10 @@ class DistanceCmd : public Cmd
if ( ui->onpe0() )
{
if ( a1 == 0 )
cout << " <!-- DistanceCmd: atom " << name1 << " not defined -->"
cout << " DistanceCmd: atom " << name1 << " not defined"
<< endl;
if ( a2 == 0 )
cout << " <!-- DistanceCmd: atom " << name2 << " not defined -->"
cout << " DistanceCmd: atom " << name2 << " not defined"
<< endl;
}
return 1;
......@@ -64,9 +64,9 @@ class DistanceCmd : public Cmd
{
const double d = length(a1->position()-a2->position());
cout.setf(ios::fixed,ios::floatfield);
cout << " <!-- distance " << name1 << "-" << name2 << ": "
cout << " distance " << name1 << "-" << name2 << ": "
<< setprecision(3)
<< d << " (a.u.) / " << 0.529177*d << " (Ang) -->" << endl;
<< d << " (a.u.) / " << 0.529177*d << " (Ang)" << endl;
}
return 0;
}
......
src/DistanceConstraint.C
......@@ -3,7 +3,7 @@
// DistanceConstraint.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: DistanceConstraint.C,v 1.3 2007-10-19 16:24:04 fgygi Exp $
// $Id: DistanceConstraint.C,v 1.4 2008-02-12 05:39:18 fgygi Exp $
#include "DistanceConstraint.h"
#include "AtomSet.h"
......@@ -81,13 +81,12 @@ vector<vector<double> > &rp) const
g1 = g1p;
g2 = g2p;
#if DEBUG_CONSTRAINTS
cout << " <!-- g and gp nearly orthogonal, use gp only -->" << endl;
cout << " g and gp nearly orthogonal, use gp only" << endl;
#endif
}
const double sigma = r12p*r12p - distance_*distance_;
#if DEBUG_CONSTRAINTS
cout << " <!-- ";
cout << " DistanceConstraint::enforce_r: " << name1_ << " " << name2_ << endl;
cout << " DistanceConstraint::enforce_r: r1 = " << r1 << endl;
cout << " DistanceConstraint::enforce_r: r2 = " << r2 << endl;
......@@ -97,7 +96,6 @@ vector<vector<double> > &rp) const
cout << " DistanceConstraint::enforce_r: g2 = " << g2 << endl;
cout << " DistanceConstraint::enforce_r: g1p = " << g1p << endl;
cout << " DistanceConstraint::enforce_r: g2p = " << g2p << endl;
cout << " -->" << endl;
#endif
if ( fabs(sigma) < tol_ ) return true;
......@@ -143,7 +141,6 @@ vector<vector<double> > &v0) const
const double proj = v1 * g1 + v2 * g2;
const double err = fabs(proj)/sqrt(norm2);
#if DEBUG_CONSTRAINTS
cout << " <!-- ";
cout << " DistanceConstraint::enforce_v: " << name1_ << " " << name2_ << endl;
cout << " DistanceConstraint::enforce_v: r1 = " << r1 << endl;
cout << " DistanceConstraint::enforce_v: r2 = " << r2 << endl;
......@@ -154,7 +151,6 @@ vector<vector<double> > &v0) const
cout << " DistanceConstraint::enforce_v: tol = " << tol_ << endl;
cout << " DistanceConstraint::enforce_v: err = " << err
<< endl;
cout << " -->" << endl;
#endif
if ( err < tol_ ) return true;
......
src/EnergyFunctional.C
......@@ -3,7 +3,7 @@
// EnergyFunctional.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: EnergyFunctional.C,v 1.28 2007-11-29 08:11:29 fgygi Exp $
// $Id: EnergyFunctional.C,v 1.29 2008-02-12 05:39:19 fgygi Exp $
#include "EnergyFunctional.h"
#include "Sample.h"
......@@ -61,10 +61,10 @@ EnergyFunctional::EnergyFunctional(const Sample& s, const ChargeDensity& cd)
if ( s_.ctxt_.onpe0() )
{
cout << " <!-- EnergyFunctional: np0v,np1v,np2v: " << np0v << " "
<< np1v << " " << np2v << " -->" << endl;
cout << " <!-- EnergyFunctional: vft->np012(): "
<< vft->np012() << " -->" << endl;
cout << " EnergyFunctional: np0v,np1v,np2v: " << np0v << " "
<< np1v << " " << np2v << endl;
cout << " EnergyFunctional: vft->np012(): "
<< vft->np012() << endl;
}
const int ngloc = vbasis_->localsize();
......@@ -171,10 +171,11 @@ EnergyFunctional::~EnergyFunctional(void)
s_.ctxt_.dmax(1,1,&tmax,1);
if ( s_.ctxt_.myproc()==0 )
{
cout << "<!-- timing "
<< setw(15) << (*i).first
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << "<timing name=\""
<< setw(15) << (*i).first << "\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
}
}
}
......
src/LoadCmd.C
......@@ -3,7 +3,7 @@
// LoadCmd.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: LoadCmd.C,v 1.8 2007-10-19 16:24:04 fgygi Exp $
// $Id: LoadCmd.C,v 1.9 2008-02-12 05:39:18 fgygi Exp $
#include "LoadCmd.h"
#include "SampleReader.h"
......@@ -15,7 +15,7 @@ int LoadCmd::action(int argc, char **argv)
{
if ( (argc != 2 && argc !=3) && ui->onpe0() )
{
cout << " <!-- use: load [-serial] uri -->" << endl;
cout << " use: load [-serial] uri" << endl;
return 1;
}
......@@ -29,13 +29,10 @@ int LoadCmd::action(int argc, char **argv)
}
if ( ui->onpe0() )
cout << " <!-- LoadCmd: loading from " << argv[iarg] << " -->" << endl;
cout << " LoadCmd: loading from " << argv[iarg] << endl;
SampleReader s_reader(s->ctxt_);
if ( ui->onpe0() )
cout << " <!--" << endl;
try
{
s_reader.readSample(*s,argv[iarg],serial);
......@@ -52,8 +49,5 @@ int LoadCmd::action(int argc, char **argv)
s->ctxt_.barrier();
if ( ui->onpe0() )
cout << " -->" << endl;
return 0;
}
src/MDIonicStepper.C
......@@ -3,7 +3,7 @@
// MDIonicStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: MDIonicStepper.C,v 1.14 2007-10-19 16:24:04 fgygi Exp $
// $Id: MDIonicStepper.C,v 1.15 2008-02-12 05:39:18 fgygi Exp $
#include "MDIonicStepper.h"
using namespace std;
......@@ -57,9 +57,9 @@ void MDIonicStepper::compute_v(double e0, const vector<vector< double> >& f0)
eta_ = tanh ( ( temp() - th_temp_ ) / th_width_ ) / th_time_;
if ( s_.ctxt_.onpe0() )
{
cout << " <!-- thermostat: temp=" << temp() << " -->" << endl;
cout << " <!-- thermostat: tref=" << th_temp_ << " -->" << endl;
cout << " <!-- thermostat: eta=" << eta_ << " -->" << endl;
cout << " thermostat: temp=" << temp() << endl;
cout << " thermostat: tref=" << th_temp_ << endl;
cout << " thermostat: eta=" << eta_ << endl;
}
const double fac = (1.0 - eta_ * fabs(dt_));
......
src/MoveCmd.h
......@@ -3,7 +3,7 @@
// MoveCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: MoveCmd.h,v 1.2 2007-10-19 16:24:04 fgygi Exp $
// $Id: MoveCmd.h,v 1.3 2008-02-12 05:39:18 fgygi Exp $
#ifndef MOVECMD_H
#define MOVECMD_H
......@@ -55,8 +55,7 @@ class MoveCmd : public Cmd
if ( !pa )
{
if ( ui->onpe0() )
cout << " <!-- MoveCmd: could not find atom " << atom_name << " -->"
<< endl;
cout << " MoveCmd: could not find atom " << atom_name << endl;
return 1;
}
......@@ -86,14 +85,14 @@ class MoveCmd : public Cmd
else
{
if ( ui->onpe0() )
cout << " <!-- MoveCmd: unknown mode -->" << endl;
cout << " MoveCmd: unknown mode" << endl;
return 1;
}
pa->set_position(pos);
if ( ui->onpe0() )
cout << " <!-- MoveCmd: atom " << atom_name << " moved to "
<< pos << " -->" << endl;
cout << " MoveCmd: atom " << atom_name << " moved to "
<< pos << endl;
return 0;
}
......
src/NonLocalPotential.C
......@@ -3,7 +3,7 @@
// NonLocalPotential.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: NonLocalPotential.C,v 1.24 2007-11-29 08:17:28 fgygi Exp $
// $Id: NonLocalPotential.C,v 1.25 2008-02-12 05:39:18 fgygi Exp $
#include "NonLocalPotential.h"
#include "Species.h"
......@@ -29,10 +29,11 @@ NonLocalPotential::~NonLocalPotential(void)
ctxt_.dmax(1,1,&tmax,1);
if ( ctxt_.myproc()==0 )
{
cout << "<!-- timing "
<< setw(15) << (*i).first
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << "<timing name=\""
<< setw(15) << (*i).first << "\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"
<< endl;
}
}
#endif
......
src/PSDAWavefunctionStepper.C
......@@ -3,7 +3,7 @@
// PSDAWavefunctionStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: PSDAWavefunctionStepper.C,v 1.15 2008-01-13 23:04:46 fgygi Exp $
// $Id: PSDAWavefunctionStepper.C,v 1.16 2008-02-12 05:39:18 fgygi Exp $
#include "PSDAWavefunctionStepper.h"
#include "Wavefunction.h"
......@@ -131,7 +131,7 @@ void PSDAWavefunctionStepper::update(Wavefunction& dwf)
theta = - a / b;
if ( wf_.sdcontext()->onpe0() )
cout << " <!-- Anderson extrapolation: theta=" << theta;
cout << " Anderson extrapolation: theta=" << theta;
if ( theta < -1.0 )
{
......@@ -141,7 +141,7 @@ void PSDAWavefunctionStepper::update(Wavefunction& dwf)
theta = min(2.0,theta);
if ( wf_.sdcontext()->onpe0() )
cout <<" (" << theta << ")" << " -->"<< endl;
cout <<" (" << theta << ")" << endl;
// extrapolation
for ( int i = 0; i < 2*mloc*nloc; i++ )
......
src/RunCmd.C
......@@ -3,7 +3,7 @@
// RunCmd.C:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: RunCmd.C,v 1.6 2007-10-19 16:24:04 fgygi Exp $
// $Id: RunCmd.C,v 1.7 2008-02-12 05:39:18 fgygi Exp $
#include "RunCmd.h"
#include<iostream>
......@@ -29,13 +29,13 @@ int RunCmd::action(int argc, char **argv)
if ( s->wf.nst() == 0 )
{
if ( ui->onpe0() )
cout << " <!-- RunCmd: no states, cannot run -->" << endl;
cout << " RunCmd: no states, cannot run" << endl;
return 1;
}
if ( s->wf.ecut() == 0.0 )
{
if ( ui->onpe0() )
cout << " <!-- RunCmd: ecut = 0.0, cannot run -->" << endl;
cout << " RunCmd: ecut = 0.0, cannot run" << endl;
return 1;
}
......
src/SDCellStepper.C
......@@ -3,7 +3,7 @@
// SDCellStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SDCellStepper.C,v 1.5 2007-10-19 16:24:04 fgygi Exp $
// $Id: SDCellStepper.C,v 1.6 2008-02-12 05:39:18 fgygi Exp $
#include "SDCellStepper.h"
using namespace std;
......@@ -22,8 +22,8 @@ void SDCellStepper::compute_new_cell(const valarray<double>& sigma)
{
if ( s_.ctxt_.onpe0() )
{
cout << "<!-- SDCellStepper::compute_new_cell: cell mass is zero\n"
<< " cannot update cell -->" << endl;
cout << " SDCellStepper::compute_new_cell: cell mass is zero\n"
<< " cannot update cell" << endl;
return;
}
}
......
src/SampleReader.C
......@@ -3,7 +3,7 @@
// SampleReader.C:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SampleReader.C,v 1.23 2008-02-03 22:53:55 fgygi Exp $
// $Id: SampleReader.C,v 1.24 2008-02-12 05:39:18 fgygi Exp $
#include "Sample.h"
......@@ -79,8 +79,8 @@ void SampleReader::readSample (Sample& s, const string uri, bool serial)
catch (const XMLException& toCatch)
{
cout << " <!-- Sample::readSample: Error during XML initialization :\n"
<< StrX(toCatch.getMessage()) << " -->" << endl;
cout << " Sample::readSample: Error during XML initialization :\n"
<< StrX(toCatch.getMessage()) << endl;
ierr = 1;
}
ctxt_.ibcast_send(1,1,&ierr,1);
......@@ -599,11 +599,11 @@ void SampleReader::readSample (Sample& s, const string uri, bool serial)
// USE_XERCES was not defined
if ( ctxt_.onpe0() )
{
cout << " <!-- SampleReader: could not read (parser not defined) -->"
cout << " SampleReader: could not read (parser not defined)"
<< endl;
}
#endif
tm.stop();
if ( ctxt_.onpe0() )
cout << " <!-- SampleReader: read time: " << tm.real() << " s -->" << endl;
cout << " SampleReader: read time: " << tm.real() << " s" << endl;
}
src/SampleStepper.C
......@@ -3,7 +3,7 @@
// SampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SampleStepper.C,v 1.22 2007-10-19 16:24:05 fgygi Exp $
// $Id: SampleStepper.C,v 1.23 2008-02-12 05:39:18 fgygi Exp $
#include "SampleStepper.h"
#include "Sample.h"
......@@ -42,10 +42,11 @@ SampleStepper::~SampleStepper(void)
s_.ctxt_.dmax(1,1,&tmax,1);
if ( s_.ctxt_.myproc()==0 )
{
cout << "<!-- timing "
<< setw(15) << (*i).first
<< " : " << setprecision(3) << setw(9) << tmin
<< " " << setprecision(3) << setw(9) << tmax << " -->" << endl;
cout << "<timing name=\""
<< setw(15) << (*i).first << "\""
<< " min=\"" << setprecision(3) << setw(9) << tmin << "\""
<< " max=\"" << setprecision(3) << setw(9) << tmax << "\"/>"