MPQC
3.0.0-alpha
fixedcoefficient.h
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//
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// fixedcoefficient.h
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//
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// Copyright (C) 2008 Martin Torheyden
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//
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// Author: Martin Torheyden <mtorhey@vt.edu>
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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_mbptr12_fixedcoefficient_h_
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#define _chemistry_qc_mbptr12_fixedcoefficient_h_
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#include <util/ref/ref.h>
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#include <math/scmat/matrix.h>
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#include <util/misc/scexception.h>
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#include <chemistry/qc/wfn/spin.h>
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#include <chemistry/qc/mbptr12/r12technology.h>
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#include <math/mmisc/pairiter.h>
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namespace
sc
{
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class
CuspConsistentGeminalCoefficient
:
virtual
public
RefCount
{
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private
:
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SpinCase2 pairspin_;
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public
:
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CuspConsistentGeminalCoefficient
(SpinCase2 pairspin);
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~
CuspConsistentGeminalCoefficient
(){}
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double
C
(
unsigned
int
O,
unsigned
int
W,
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unsigned
int
P,
unsigned
int
Q);
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};
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}
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#endif
/*_chemistry_qc_mbptr12_fixedcoefficient_h_*/
sc::CuspConsistentGeminalCoefficient
Computes fixed coefficients determined according to the cusp conditions for geminal (r12-dependent) f...
Definition:
fixedcoefficient.h:45
sc::RefCount
The base class for all reference counted objects.
Definition:
ref.h:192
sc::CuspConsistentGeminalCoefficient::C
double C(unsigned int O, unsigned int W, unsigned int P, unsigned int Q)
OW: Indices of geminal generating space PQ: Indices of space from which geminal substitutions are all...
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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