Commit a6b2565f by Francois Gygi

new net_charge variable


git-svn-id: http://qboxcode.org/svn/qb/trunk@389 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 1132441d
////////////////////////////////////////////////////////////////////////////////
//
// NetCharge.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: NetCharge.h,v 1.1 2005-04-29 18:13:12 fgygi Exp $
#ifndef NETCHARGE_H
#define NETCHARGE_H
#include<iostream>
#include<iomanip>
#include<sstream>
#include<stdlib.h>
#include "Sample.h"
class NetCharge : public Var
{
Sample *s;
public:
char *name ( void ) const { return "net_charge"; };
int set ( int argc, char **argv )
{
if ( argc != 2 )
{
if ( ui->onpe0() )
cout << " net_charge takes only one value" << endl;
return 1;
}
const int v = atoi(argv[1]);
// compute the current netcharge
// Definition: wf_nel = atoms_nel - netcharge
// Note: the sign of netcharge is negative if extra electrons are present
const int netcharge_before = s->atoms.nel() - s->wf.nel();
if ( v == netcharge_before )
return 0;
// set new netcharge to v
if ( s->atoms.nel() - v < 0 )
{
if ( ui->onpe0() )
cout << " net_charge: cannot remove more than "
<< s->atoms.nel() << " electrons" << endl;
return 1;
}
s->wf.set_nel(s->atoms.nel() - v);
s->wf.update_occ(0.0);
if ( s->wfv != 0 )
{
s->wfv->set_nel(s->atoms.nel() - v);
}
return 0;
}
string print (void) const
{
ostringstream st;
st.setf(ios::left,ios::adjustfield);
st << setw(10) << name() << " = ";
st.setf(ios::right,ios::adjustfield);
st << setw(10) << s->atoms.nel() - s->wf.nel();
return st.str();
}
NetCharge(Sample *sample) : s(sample) {};
};
#endif
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