/*
* Copyright 2009-2020 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#include "votca/xtp/qmcalculator.h"
#include "votca/xtp/eigen.h"
#include <libint2/initialize.h>
namespace votca {
namespace xtp {
bool QMCalculator::EvaluateFrame(Topology& top) {
libint2::initialize();
OPENMP::setMaxThreads(_nThreads);
std::cout << " Using " << OPENMP::getMaxThreads() << " threads" << std::flush;
bool success = Evaluate(top);
libint2::finalize();
return success;
}
void QMCalculator::Initialize(const tools::Property& opt) {
tools::Property options = LoadDefaultsAndUpdateWithUserOptions("xtp", opt);
ParseOptions(options);
}
} // namespace xtp
} // namespace votca