/*
* 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_AOBASIS_H
#define VOTCA_XTP_AOBASIS_H
// Local VOTCA includes
#include "aoshell.h"
#include "checkpoint.h"
#include "eigen.h"
#include <libint2/shell.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 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()); }
Index getMaxNprim() const;
Index getMaxL() const;
std::vector<Index> getMapToBasisFunctions() const;
const std::vector<Index>& getFuncPerAtom() const { return _FuncperAtom; }
std::vector<libint2::Shell> GenerateLibintBasis() const;
std::vector<std::vector<Index>> ComputeShellPairs(
double threshold = 1e-20) const;
AOShell& addShell(const Shell& shell, const QMAtom& atom, Index startIndex);
const std::string& Name() const { return _name; }
void UpdateShellPositions(const QMMolecule& mol);
void WriteToCpt(CheckpointWriter& w) const;
void ReadFromCpt(CheckpointReader& r);
void add(const AOBasis& other);
friend std::ostream& operator<<(std::ostream& out, const AOBasis& aobasis);
private:
void FillFuncperAtom();
void clear();
std::string _name = "";
std::vector<AOShell> _aoshells;
std::vector<Index> _FuncperAtom;
Index _AOBasisSize;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_AOBASIS_H