/*
* Copyright 2009-2018 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.
*
*/
#ifndef VOTCA_XTP_NBO_H
#define VOTCA_XTP_NBO_H
#include <votca/tools/elements.h>
#include <votca/xtp/aobasis.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/qmatom.h>
/**
* \brief Takes a list of atoms, and the corresponding density and overlap matrices and puts out a table of partial charges
*
*
*
*/
namespace votca { namespace xtp {
class NBO{
public:
NBO(Logger *log){_log = log;}
~NBO(){};
void EvaluateNBO(std::vector< QMAtom* >& _atomlist,const Eigen::MatrixXd &_dmat,const AOBasis &_basis, BasisSet &bs);
private:
Logger *_log;
votca::tools::Elements _elements;
Eigen::MatrixXd IntercenterOrthogonalisation(Eigen::MatrixXd &P,Eigen::MatrixXd &Overlap,std::vector< QMAtom* >& _atomlist, BasisSet &bs);
};
}}
#endif // VOTCA_XTP_NBO_H