/*
* 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_ECPAOBasis_H
#define VOTCA_XTP_ECPAOBasis_H
#include <votca/xtp/ecpaoshell.h>
#include <votca/xtp/eigen.h>
namespace votca {
namespace xtp {
class QMMolecule;
class ECPBasisSet;
/**
* \brief Container to hold ECPs for all atoms
*
* It is constructed from a vector of QMAtoms and an ECPBasisSet.
*/
class ECPAOBasis {
public:
// returns element names for which no ecp was found
std::vector<std::string> Fill(const ECPBasisSet& bs, QMMolecule& atoms);
Index ECPAOBasisSize() const { return _AOBasisSize; }
using ECPAOShellIterator = std::vector<ECPAOShell>::const_iterator;
ECPAOShellIterator begin() const { return _aoshells.begin(); }
ECPAOShellIterator end() const { return _aoshells.end(); }
const ECPAOShell& getShell(Index idx) const { return _aoshells[idx]; }
const ECPAOShell& back() const { return _aoshells.back(); }
const std::vector<std::vector<const ECPAOShell*> >& ShellsPerAtom() const {
return _shells_perAtom;
}
private:
ECPAOShell& addShell(const ECPShell& shell, const QMAtom& atom,
Index startIndex, Index Lmax);
std::vector<ECPAOShell> _aoshells;
std::vector<std::vector<const ECPAOShell*> > _shells_perAtom;
Index _AOBasisSize;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_ECPAOBasis_H