MPQC
2.3.1
src
lib
chemistry
qc
scf
tbgrad.h
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//
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// tbgrad.h --- definition of the abstract two-electron gradient builder
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//
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// Copyright (C) 1996 Limit Point Systems, Inc.
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//
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// Author: Edward Seidl <seidl@janed.com>
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// Maintainer: LPS
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//
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// This file is part of the SC Toolkit.
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//
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// The SC Toolkit is free software; you can redistribute it and/or modify
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// it under the terms of the GNU Library General Public License as published by
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// the Free Software Foundation; either version 2, or (at your option)
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// any later version.
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//
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// The SC Toolkit is distributed in the hope that it will be useful,
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// but WITHOUT ANY WARRANTY; without even the implied warranty of
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// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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// GNU Library General Public License for more details.
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//
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// You should have received a copy of the GNU Library General Public License
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// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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//
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// The U.S. Government is granted a limited license as per AL 91-7.
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//
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#ifndef _chemistry_qc_scf_tbgrad_h
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#define _chemistry_qc_scf_tbgrad_h
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#ifdef __GNUC__
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#pragma interface
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#endif
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#include <util/group/thread.h>
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namespace
sc {
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template
<
class
T>
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class
TBGrad
:
public
Thread
{
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protected
:
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T&
contribution
;
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double
exchange_fraction;
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public
:
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TBGrad
(T&t,
double
ex = 1.0) :
contribution
(t), exchange_fraction(ex) {}
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virtual
~TBGrad
() {}
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inline
void
set_scale(
double
& coulombscale,
double
& exchangescale,
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int
i,
int
j,
int
k,
int
l)
const
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{
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double
scale = 1.0;
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if
((i!=k)||(j!=l))
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scale *= 2.0;
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if
(i!=j)
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scale *= 2.0;
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coulombscale = 0.5*scale;
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exchangescale = -0.25*scale * exchange_fraction;
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if
(k!=l)
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coulombscale *= 2.0;
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if
((k!=l)&&(i==j))
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exchangescale *= 2.0;
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}
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};
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}
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#endif
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// Local Variables:
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// mode: c++
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// c-file-style: "ETS"
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// End:
sc::TBGrad
Definition
tbgrad.h:40
sc::Thread
The Thread abstract class defines an interface which must be implemented by classes wishing to be run...
Definition
thread.h:79
sc::contribution
Definition
petite.h:74
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