aobasis.h

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/*
 *            Copyright 2009-2023 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 "eigen.h"
#include <libint2/shell.h>
 
namespace votca {
namespace xtp {
class QMMolecule;
class BasisSet;
class CheckpointWriter;
class CheckpointReader;
 
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 getNumberOfPrimitives() const {
    Index totalPrimitives = 0;
    for (const AOShell& shell : aoshells_) {
      totalPrimitives += shell.getSize();
    }
    return totalPrimitives;
  }
 
  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);
 
  void clear();
  std::string name_ = "";
 
  friend std::ostream& operator<<(std::ostream& out, const AOBasis& aobasis);
 
 private:
  void FillFuncperAtom();
 
  std::vector<AOShell> aoshells_;
 
  std::vector<Index> FuncperAtom_;
 
  Index AOBasisSize_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_AOBASIS_H