orbreorder.h

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/*
 *            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_ORBREORDER_H
#define VOTCA_XTP_ORBREORDER_H
 
#include <algorithm>
#include <array>
 
#include "eigen.h"
#include "votca/xtp/orbitals.h"
 
namespace votca {
namespace xtp {
 
// structure to store a transposition
using Transposition = std::pair<Index, Index>;
 
class OrbReorder {
 public:
  OrbReorder(std::array<Index, 49> reorder, std::array<Index, 49> multipliers,
             bool reverse = false);
 
  ~OrbReorder() = default;
 
  void reorderOrbitals(Eigen::MatrixXd& moCoefficients, const AOBasis& basis);
  void reorderOperator(Eigen::MatrixXd& Matrixoperator, const AOBasis& basis);
 
 private:
  // structure to store the transpositions for the first 7 shell types (i.e.
  // s=0, p, d, f, g, h, i=6)
  using OrbTranspositions = std::array<std::vector<Transposition>, 7>;
  std::array<Index, 49> multipliers_;
  std::array<Index, 49> reorder_;
  // clang-format off
  // the ordering of the m quantumnumbers for every shell
  std::array<Index, 49>  votcaOrder_={{
            0, //s
            -1,0,1, //p
            -2,-1,0,1,2, //d
            -3,-2,-1,0,1,2,3, //f 
            -4,-3,-2,-1,0,1,2,3,4, //g
            -5,-4,-3,-2,-1,0,1,2,3,4,5, // h
            -6,-5,-4,-3,-2,-1,0,1,2,3,4,5,6 // i
}};
 
  // clang-format on
  OrbTranspositions transpositions_;
 
  std::vector<Transposition> computeTranspositions(
      std::vector<Index> vStart, std::vector<Index> vTarget) const;
  std::vector<Index> copySegment(const std::array<Index, 49>& input,
                                 Index start, Index size) const;
  bool reverse_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_ORBREORDER_H