Line data    Source code

       1             : // SPDX-FileCopyrightText: 2024 PairInteraction Developers
       2             : // SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4             : #include "pairinteraction/basis/BasisAtom.hpp"
       5             : 
       6             : #include "pairinteraction/database/Database.hpp"
       7             : #include "pairinteraction/ket/KetAtom.hpp"
       8             : 
       9             : #include <cassert>
      10             : 
      11             : namespace pairinteraction {
      12             : template <typename Scalar>
      13         107 : BasisAtom<Scalar>::BasisAtom(Private /*unused*/, ketvec_t &&kets, std::string &&id_of_kets,
      14             :                              Database &database)
      15         107 :     : Basis<BasisAtom<Scalar>>(std::move(kets)), id_of_kets(std::move(id_of_kets)),
      16         214 :       database(database) {
      17       11396 :     for (size_t i = 0; i < this->kets.size(); ++i) {
      18       11289 :         ket_id_to_ket_index[this->kets[i]->get_id_in_database()] = i;
      19             :     }
      20         107 : }
      21             : 
      22             : template <typename Scalar>
      23         899 : Database &BasisAtom<Scalar>::get_database() const {
      24         899 :     return database;
      25             : }
      26             : 
      27             : template <typename Scalar>
      28         297 : const std::string &BasisAtom<Scalar>::get_species() const {
      29         297 :     return this->kets[0]->get_species();
      30             : }
      31             : 
      32             : template <typename Scalar>
      33     1251702 : int BasisAtom<Scalar>::get_ket_index_from_id(size_t ket_id) const {
      34     1251702 :     if (ket_id_to_ket_index.count(ket_id) == 0) {
      35           0 :         return -1;
      36             :     }
      37     1251702 :     return ket_id_to_ket_index.at(ket_id);
      38             : }
      39             : 
      40             : template <typename Scalar>
      41        2836 : const std::string &BasisAtom<Scalar>::get_id_of_kets() const {
      42        2836 :     return id_of_kets;
      43             : }
      44             : 
      45             : template <typename Scalar>
      46          47 : Eigen::VectorX<Scalar> BasisAtom<Scalar>::get_matrix_elements(std::shared_ptr<const ket_t> ket,
      47             :                                                               OperatorType type, int q) const {
      48          47 :     auto final = this->get_canonical_state_from_ket(ket);
      49          47 :     auto matrix_elements =
      50          47 :         this->get_database().get_matrix_elements(this->shared_from_this(), final, type, q);
      51             : 
      52          47 :     assert(static_cast<size_t>(matrix_elements.rows()) == 1);
      53          47 :     assert(static_cast<size_t>(matrix_elements.cols()) == this->get_number_of_states());
      54             : 
      55          94 :     return matrix_elements.row(0);
      56          47 : }
      57             : 
      58             : template <typename Scalar>
      59             : Eigen::SparseMatrix<Scalar, Eigen::RowMajor>
      60          18 : BasisAtom<Scalar>::get_matrix_elements(std::shared_ptr<const Type> other, OperatorType type,
      61             :                                        int q) const {
      62          18 :     auto matrix_elements =
      63          18 :         this->get_database().get_matrix_elements(this->shared_from_this(), other, type, q);
      64             : 
      65          18 :     assert(static_cast<size_t>(matrix_elements.rows()) == other->get_number_of_states());
      66          18 :     assert(static_cast<size_t>(matrix_elements.cols()) == this->get_number_of_states());
      67             : 
      68          18 :     return matrix_elements;
      69           0 : }
      70             : 
      71             : // Explicit instantiations
      72             : template class BasisAtom<double>;
      73             : template class BasisAtom<std::complex<double>>;
      74             : } // namespace pairinteraction