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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 "psi4/pragma.h"
PRAGMA_WARNING_PUSH
PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
#include <memory>
PRAGMA_WARNING_POP
#include <xc.h>
#include "functional.h"
#include "psi4/psi4-dec.h"
#include "LibXCfunctional.h"
#include "psi4/libpsi4util/exception.h"
namespace psi {
std::shared_ptr<Functional> Functional::build_base(const std::string& alias) {
Functional* fun;
if (xc_functional_get_number(alias.c_str()) >= 0) {
fun = static_cast<Functional*>(new LibXCFunctional(alias, false));
} else {
throw PSIEXCEPTION("Functional::build_base: Unrecognized base Functional.");
}
return std::shared_ptr<Functional>(fun);
}
}
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