/*
* 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_POPULATIONANALYSIS_H
#define VOTCA_XTP_POPULATIONANALYSIS_H
// Local VOTCA includes
#include "aomatrix.h"
#include "orbitals.h"
#include "qmfragment.h"
/**
* \brief Takes a list of atoms, and the corresponding density matrix and puts
* out a table of wavefunction partial charges
*
*
*
*/
namespace votca {
namespace xtp {
template <bool T>
class Populationanalysis {
public:
StaticSegment CalcChargeperAtom(const Orbitals& orbitals,
const QMState& state) const;
void CalcChargeperFragment(std::vector<QMFragment<BSE_Population> >& frags,
const Orbitals& orbitals, QMStateType type) const;
private:
Eigen::VectorXd CalcNucChargeperAtom(const QMMolecule& mol) const;
Eigen::VectorXd CalcElecChargeperAtom(const Eigen::MatrixXd& dmat,
AOOverlap& overlap,
const AOBasis& basis) const;
};
using Mulliken = Populationanalysis<false>;
using Lowdin = Populationanalysis<true>;
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_POPULATIONANALYSIS_H