plugin.cc

/*
 * @BEGIN LICENSE
 *
 * psi4_plugin17 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 <vector>

#include "psi4/psi4-dec.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/libpsio/psio.hpp"
#include "psi4/libpsio/psio.hpp"

namespace psi{ namespace psi4_plugin17 {

extern "C"
int read_options(std::string name, Options& options)
{
    if (name == "PSI4_PLUGIN17"|| options.read_globals()) {
        /*- The amount of information printed to the output file -*/
        options.add_int("PRINT", 1);
    }

    return true;
}

extern "C"
SharedWavefunction psi4_plugin17(SharedWavefunction ref_wfn, Options& options)
{
    int print = options.get_int("PRINT");

    // test tuple unpacking
    std::tuple<int,int> t(2,3);
    auto [n,d] = t;
    std::cout << "\n n * d = " << n * d << std::endl;

    // test sequential execution
    // std::vector<int> v = {0,5,10,-1,3};
    // #include <execution>
    // std::sort(std::parallel::seq, v.begin(), v.end());

    // Typically you would build a new wavefunction and populate it with data
    return ref_wfn;
}

}} // End namespaces