MPQC
3.0.0-alpha
molden.h
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//
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// molden.h
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//
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// Copyright (C) 2013 MPQC authors
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//
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// Author: David Hollman <david.s.hollman@gmail.com
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// Maintainer: DSH
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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 MOLDEN_H_
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#define MOLDEN_H_
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#include <util/misc/runnable.h>
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#include <chemistry/qc/wfn/obwfn.h>
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#include <chemistry/qc/wfn/orbitalspace.h>
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// TODO get this right for different types of integrals
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#define USE_OLD_SOLIDHARM_ORDERING 0
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#if not USE_OLD_SOLIDHARM_ORDERING // CCA ordering
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static
inline
int
ipure(
int
l,
int
m) {
return
l+m; }
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static
inline
int
ipure_molden(
int
l,
int
m) {
return
m<0?2*-m:(m==0?0:2*m-1); }
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#endif
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namespace
sc
{
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class
WriteMolden
:
public
Runnable
{
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private
:
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std::string filename_;
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Ref<OneBodyWavefunction>
obwfn_;
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Ref<OrbitalSpace>
mospace_;
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void
initialize();
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Ref<Molecule>
molecule() {
return
obwfn_->molecule(); }
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void
write_atoms_section(std::ostream &out);
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void
write_gto_section(std::ostream &out);
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void
write_mo_section(std::ostream &out);
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#if not USE_OLD_SOLIDHARM_ORDERING
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std::vector<int> bmap_;
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#endif
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public
:
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WriteMolden
(
const
Ref<KeyVal>
&);
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void
run
();
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};
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}
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#endif
/* MOLDEN_H_ */
sc::Ref
A template class that maintains references counts.
Definition:
ref.h:361
sc::WriteMolden::WriteMolden
WriteMolden(const Ref< KeyVal > &)
The KeyVal constructor.
sc::Runnable
The Runnable class is a DescribedClass with a pure virtual run member.
Definition:
runnable.h:36
sc::WriteMolden::run
void run()
Writes the molden file.
sc::WriteMolden
Definition:
molden.h:45
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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