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)25bool 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)34void QMCalculator::Initialize(const tools::Property& opt) { ParseOptions(opt); } 35 36 } // namespace xtp 37 } // namespace votca 38