1 /*
2  *            Copyright 2009-2020 The VOTCA Development Team
3  *                       (http://www.votca.org)
4  *
5  *      Licensed under the Apache License, Version 2.0 (the "License")
6  *
7  * You may not use this file except in compliance with the License.
8  * You may obtain a copy of the License at
9  *
10  *              http://www.apache.org/licenses/LICENSE-2.0
11  *
12  * Unless required by applicable law or agreed to in writing, software
13  * distributed under the License is distributed on an "AS IS" BASIS,
14  * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
15  * See the License for the specific language governing permissions and
16  * limitations under the License.
17  *
18  */
19 
20 #include "votca/xtp/qmcalculator.h"
21 #include "votca/xtp/eigen.h"
22 #include <libint2/initialize.h>
23 namespace votca {
24 namespace xtp {
EvaluateFrame(Topology & top)25 bool QMCalculator::EvaluateFrame(Topology& top) {
26   libint2::initialize();
27   OPENMP::setMaxThreads(nThreads_);
28   std::cout << " Using " << OPENMP::getMaxThreads() << " threads" << std::flush;
29   bool success = Evaluate(top);
30   libint2::finalize();
31   return success;
32 }
33 
Initialize(const tools::Property & opt)34 void QMCalculator::Initialize(const tools::Property& opt) { ParseOptions(opt); }
35 
36 }  // namespace xtp
37 }  // namespace votca
38