/usr/share/psi4/plugin/wavefunction/wavefunction.cc.template is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* @BEGIN LICENSE
*
* @plugin@ by Psi4 Developer, a plugin to:
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2017 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
#include "psi4/psi4-dec.h"
#include "psi4/libparallel/parallel.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/libmints/wavefunction.h"
using namespace std;
namespace psi{ namespace @plugin@ {
class @Plugin@ : public Wavefunction
{
public:
@Plugin@(SharedWavefunction ref_wfn, Options& options);
virtual ~@Plugin@();
double compute_energy();
private:
Dimension virtpi_;
void common_init();
};
@Plugin@::@Plugin@(SharedWavefunction ref_wfn, Options& options)
: Wavefunction(options)
{
// Shallow copy ref_wfn data into this wavefunction
shallow_copy(ref_wfn);
common_init();
}
@Plugin@::~@Plugin@()
{
}
void @Plugin@::common_init()
{
// nsopi_, frzcpi_, etc are Dimension objects for symmetry orbitals
// These are copied from ref_wfn when we call for shallow_copy
virtpi_ = nsopi_ - frzcpi_ - frzvpi_ - doccpi_;
outfile->Printf("The wavefunction has the following dimensions:\n");
nsopi_.print();
frzcpi_.print();
doccpi_.print();
virtpi_.print();
frzvpi_.print();
}
double @Plugin@::compute_energy()
{
/* Your code goes here. */
return 0.0;
}
extern "C"
int read_options(std::string name, Options& options)
{
if (name == "@PLUGIN@"|| options.read_globals()) {
/*- The amount of information printed to the output file -*/
options.add_int("PRINT", 1);
}
return true;
}
extern "C"
SharedWavefunction @plugin@(SharedWavefunction ref_wfn, Options& options)
{
// Note that if this function was integrated into Psi4 we would not be using P::e.wavefunction
// Instead everything would be explicitly passed
SharedWavefunction wfn(new @Plugin@(ref_wfn, options));
wfn->compute_energy();
return wfn;
}
}} // End namespaces
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