ecpaobasis.h

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/*
 *            Copyright 2009-2021 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
// Local VOTCA includes
#include "checkpoint.h"
#include "ecpbasisset.h"
#include "qmatom.h"
#include <libecpint/ecp.hpp>
 
namespace votca {
namespace xtp {
class QMMolecule;
class ECPBasisSet;
class CheckpointWriter;
class CheckpointReader;
 
std::ostream& operator<<(std::ostream& out, const libecpint::ECP& ecp);
 
class ECPAOBasis {
 public:
  // returns element names for which no ecp was found
  std::vector<std::string> Fill(const ECPBasisSet& bs, QMMolecule& atoms);
 
  using constECPAOShellIterator = std::vector<libecpint::ECP>::const_iterator;
  constECPAOShellIterator begin() const { return aopotentials_.begin(); }
  constECPAOShellIterator end() const { return aopotentials_.end(); }
 
  using ECPAOShellIterator = std::vector<libecpint::ECP>::iterator;
  ECPAOShellIterator begin() { return aopotentials_.begin(); }
  ECPAOShellIterator end() { return aopotentials_.end(); }
 
  Index getMaxL() const;
  void AddECPChargeToMolecule(QMMolecule& mol) const;
 
  const std::string& Name() const { return name_; }
 
  void UpdatePotentialPositions(const QMMolecule& mol);
 
  void WriteToCpt(CheckpointWriter& w) const;
 
  void ReadFromCpt(CheckpointReader& r);
 
  void add(const ECPAOBasis& other);
 
  friend std::ostream& operator<<(std::ostream& out, const ECPAOBasis& ecp);
 
 private:
  void clear();
 
  std::vector<Index> ncore_perAtom_;
 
  std::vector<libecpint::ECP> aopotentials_;
 
  std::string name_ = "";
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_ECPAOBASIS_H