MPQC
3.0.0-alpha
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 <evaleev@vt.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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#include <stdexcept>
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#include <math/scmat/matrix.h>
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#include <chemistry/qc/wfn/spin.h>
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namespace
sc
{
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class
R12IntEval;
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class
R12Amplitudes
:
public
RefCount
{
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public
:
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R12Amplitudes
(
const
Ref<R12IntEval>
& r12eval);
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~
R12Amplitudes
();
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const
RefSCMatrix
& T2(SpinCase2 S);
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const
RefSCMatrix
& Fvv(SpinCase2 S);
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const
RefSCMatrix
& Foo(SpinCase2 S);
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const
RefSCMatrix
& Fov(SpinCase2 S);
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const
RefSCMatrix
& Fox(SpinCase2 S);
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const
RefSCMatrix
& Fvo(SpinCase2 S);
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const
RefSCMatrix
& Fxo(SpinCase2 S);
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private
:
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Ref<R12IntEval>
r12eval_;
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RefSCMatrix
T2_[NSpinCases2];
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RefSCMatrix
Fvv_[NSpinCases2];
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RefSCMatrix
Foo_[NSpinCases2];
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RefSCMatrix
Fov_[NSpinCases2];
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RefSCMatrix
Fox_[NSpinCases2];
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RefSCMatrix
Fvo_[NSpinCases2];
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RefSCMatrix
Fxo_[NSpinCases2];
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void
compute_(SpinCase2 sc2);
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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 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::Ref
A template class that maintains references counts.
Definition:
ref.h:361
sc::RefCount
The base class for all reference counted objects.
Definition:
ref.h:192
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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