MPQC
2.3.1
src
lib
chemistry
qc
mbptr12
r12_amps.h
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//
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// r12_amps.h
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//
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// Copyright (C) 2004 Edward Valeev
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//
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// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
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// Maintainer: EV
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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_r12amps_h
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#define _chemistry_qc_mbptr12_r12amps_h
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#ifdef __GNUC__
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#pragma interface
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#endif
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#include <stdexcept>
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#include <chemistry/qc/mbptr12/moindexspace.h>
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namespace
sc {
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class
R12Amplitudes
:
public
RefCount
{
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RefSCMatrix
T2_aa_, T2_ab_;
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RefSCMatrix
Rvv_aa_, Rvv_ab_;
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RefSCMatrix
Roo_aa_, Roo_ab_;
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RefSCMatrix
Rvo_aa_, Rvo_ab_;
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RefSCMatrix
Rxo_aa_, Rxo_ab_;
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public
:
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R12Amplitudes
(
const
RefSCMatrix
& T2_aa,
const
RefSCMatrix
& T2_ab,
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const
RefSCMatrix
& Rvv_aa,
const
RefSCMatrix
& Rvv_ab,
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const
RefSCMatrix
& Roo_aa,
const
RefSCMatrix
& Roo_ab,
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const
RefSCMatrix
& Rvo_aa,
const
RefSCMatrix
& Rvo_ab,
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const
RefSCMatrix
& Rxo_aa,
const
RefSCMatrix
& Rxo_ab)
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{
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T2_aa_ = Rvv_aa; T2_ab_ = Rvv_ab;
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Rvv_aa_ = Rvv_aa; Rvv_ab_ = Rvv_ab;
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Roo_aa_ = Roo_aa; Roo_ab_ = Roo_ab;
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Rvo_aa_ = Rvo_aa; Rvo_ab_ = Rvo_ab;
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Rxo_aa_ = Rxo_aa; Rxo_ab_ = Rxo_ab;
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}
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~
R12Amplitudes
() {};
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const
RefSCMatrix
T2_aa()
const
;
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const
RefSCMatrix
T2_ab()
const
;
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const
RefSCMatrix
Rvv_aa()
const
;
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const
RefSCMatrix
Rvv_ab()
const
;
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const
RefSCMatrix
Roo_aa()
const
;
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const
RefSCMatrix
Roo_ab()
const
;
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const
RefSCMatrix
Rvo_aa()
const
;
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const
RefSCMatrix
Rvo_ab()
const
;
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const
RefSCMatrix
Rxo_aa()
const
;
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const
RefSCMatrix
Rxo_ab()
const
;
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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::R12Amplitudes
R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.
Definition:
r12_amps.h:46
sc::RefSCMatrix
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition:
matrix.h:135
sc::RefCount
The base class for all reference counted objects.
Definition:
ref.h:194
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