/*
* 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_AOBASIS_H
#define VOTCA_XTP_AOBASIS_H
#include <votca/xtp/aoshell.h>
#include <votca/xtp/eigen.h>
namespace votca {
namespace xtp {
class QMMolecule;
class BasisSet;
/**
* \brief Container to hold Basisfunctions for all atoms
*
* It is constructed from a QMMolecule and a BasisSet.
*/
class AOBasis {
public:
void ReorderMOs(Eigen::MatrixXd& v, const std::string& start,
const std::string& target) const;
void Fill(const BasisSet& bs, const QMMolecule& atoms);
Index AOBasisSize() const { return _AOBasisSize; }
using AOShellIterator = std::vector<AOShell>::const_iterator;
AOShellIterator begin() const { return _aoshells.begin(); }
AOShellIterator end() const { return _aoshells.end(); }
const AOShell& getShell(Index idx) const { return _aoshells[idx]; }
const std::vector<const AOShell*> getShellsofAtom(Index AtomId) const;
Index getNumofShells() const { return Index(_aoshells.size()); }
const std::vector<Index>& getFuncPerAtom() const { return _FuncperAtom; }
private:
AOShell& addShell(const Shell& shell, const QMAtom& atom, Index startIndex);
void MultiplyMOs(Eigen::MatrixXd& v,
const std::vector<Index>& multiplier) const;
std::vector<Index> invertOrder(const std::vector<Index>& order) const;
std::vector<Index> getReorderVector(const std::string& start,
const std::string& target) const;
void addReorderShell(const std::string& start, const std::string& target,
const std::string& shell,
std::vector<Index>& neworder) const;
std::vector<Index> getMultiplierVector(const std::string& start,
const std::string& target) const;
void addMultiplierShell(const std::string& start, const std::string& target,
const std::string& shell,
std::vector<Index>& multiplier) const;
std::vector<AOShell> _aoshells;
std::vector<Index> _FuncperAtom;
Index _AOBasisSize;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_AOBASIS_H