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main.cc
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main.cc
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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2018 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 "defines.h"
#include "dcft.h"
#include "psi4/psi4-dec.h"
#include "psi4/libqt/qt.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/liboptions/liboptions.h"
#include <cstdio>
#include <cstdlib>
using namespace psi;
namespace psi {
namespace dcft {
SharedWavefunction dcft(SharedWavefunction ref_wfn, Options& options) {
// Start the timers
tstart();
outfile->Printf("\n\n\t***********************************************************************************\n");
outfile->Printf("\t* Density Cumulant Functional Theory *\n");
outfile->Printf("\t* by Alexander Sokolov, Andy Simmonett, and Xiao Wang *\n");
outfile->Printf("\t***********************************************************************************\n");
auto dcft = std::make_shared<DCFTSolver>(ref_wfn, options);
dcft->compute_energy();
// Shut down the timers
tstop();
return dcft;
}
} // namespace dcft
} // namespace psi