MPQC
3.0.0-alpha
ccsd_r12.h
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//
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// ccsd_r12.h --- the full CCSD-R12 method
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//
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// Copyright (C) 2009 Toru Shiozaki
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//
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// Author: Toru Shiozaki <shiozaki.toru@gmail.com>
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// Maintainer: TS
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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_ccr12_ccsd_r12_h
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#define _chemistry_qc_ccr12_ccsd_r12_h
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#include <util/state/stateio.h>
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#include <chemistry/qc/ccr12/ccr12.h>
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namespace
sc
{
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class
CCSD_R12
:
public
CCR12
{
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public
:
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CCSD_R12
(
StateIn
&);
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CCSD_R12
(
const
Ref<KeyVal>
&);
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~
CCSD_R12
();
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protected
:
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void
compute
();
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};
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}
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#endif
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sc::CCSD_R12
Definition:
ccsd_r12.h:36
sc::Ref
A template class that maintains references counts.
Definition:
ref.h:361
sc::StateIn
Definition:
statein.h:79
sc::CCR12
CCR12 is the base class for CC and CC-R12 methods.
Definition:
ccr12.h:44
sc::CCSD_R12::compute
void compute()
Recompute at least the results that have compute true and are not already computed.
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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