MPQC
3.0.0-alpha
molden_moinfo.h
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//
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// moinfo.h
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//
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// Copyright (C) 2011 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 _mpqc_src_lib_extern_moinfo_molden_moinfo_h
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#define _mpqc_src_lib_extern_moinfo_molden_moinfo_h
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#include <vector>
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#include <string>
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#include <chemistry/qc/basis/basis.h>
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#include <chemistry/qc/wfn/rdm.h>
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#include <math/scmat/abstract.h>
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namespace
sc
{
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class
MOLDEN_ExternReadMOInfo
{
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public
:
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MOLDEN_ExternReadMOInfo
(
const
std::string& filename);
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~
MOLDEN_ExternReadMOInfo
() {}
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Ref<GaussianBasisSet>
basis()
const
;
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RefSCMatrix
coefs()
const
;
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std::vector<unsigned int> orbsym()
const
;
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private
:
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Ref<GaussianBasisSet>
basis_;
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RefSCMatrix
coefs_;
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std::vector<unsigned int> orbsym_;
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};
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}
// end of namespace sc
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#endif // end of header guard
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// Local Variables:
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// mode: c++
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// c-file-style: "CLJ-CONDENSED"
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// End:
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::MOLDEN_ExternReadMOInfo
Reads MO information from a text MOLDEN file.
Definition:
molden_moinfo.h:40
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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