/*
* Copyright 2009-2019 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_EIGEN_H
#define VOTCA_XTP_EIGEN_H
#include <votca/tools/eigen.h>
#include <votca/tools/types.h>
#include <votca/xtp/votca_config.h>
typedef Eigen::Matrix<double, 9, 1> Vector9d;
typedef Eigen::Matrix<double, 9, 9> Matrix9d;
typedef Eigen::Array<votca::Index, Eigen::Dynamic, 1> ArrayXl;
namespace votca {
namespace xtp {
// Stores matrix and energy together
class Mat_p_Energy {
public:
Mat_p_Energy(Index rows, Index cols)
: _energy(0.0), _matrix(Eigen::MatrixXd::Zero(rows, cols)){};
Mat_p_Energy(double e, const Eigen::MatrixXd& mat)
: _energy(e), _matrix(mat){};
Mat_p_Energy(double e, Eigen::MatrixXd&& mat)
: _energy(e), _matrix(std::move(mat)){};
Index rows() const { return _matrix.rows(); }
Index cols() const { return _matrix.cols(); }
Eigen::MatrixXd& matrix() { return _matrix; }
double& energy() { return _energy; }
const Eigen::MatrixXd& matrix() const { return _matrix; }
double energy() const { return _energy; }
private:
double _energy;
Eigen::MatrixXd _matrix;
};
namespace OPENMP {
inline Index getMaxThreads() {
Index nthreads = 1;
#ifdef _OPENMP
nthreads = Index(omp_get_max_threads());
#endif
return nthreads;
}
inline Index getThreadId() {
Index thread_id = 0;
#ifdef _OPENMP
thread_id = Index(omp_get_thread_num());
#endif
return thread_id;
}
#ifdef _OPENMP
inline void setMaxThreads(Index threads) {
if (threads > 0) {
omp_set_num_threads(int(threads));
}
}
#else
inline void setMaxThreads(Index) {}
#endif
} // namespace OPENMP
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_EIGEN_H