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        1025 : BasisAtom<Scalar>::BasisAtom(Private /*unused*/, ketvec_t &&kets, std::string &&canonical_basis_id,
      14             :                              Database &database)
      15        1025 :     : Basis<BasisAtom<Scalar>>(std::move(kets)), canonical_basis_id(std::move(canonical_basis_id)),
      16        2050 :       database(database) {
      17       40825 :     for (size_t i = 0; i < this->kets.size(); ++i) {
      18       39800 :         ket_id_to_ket_index[this->kets[i]->get_id_in_database()] = i;
      19             :     }
      20        1025 : }
      21             : 
      22             : template <typename Scalar>
      23       14421 : Database &BasisAtom<Scalar>::get_database() const {
      24       14421 :     return database;
      25             : }
      26             : 
      27             : template <typename Scalar>
      28       10794 : const std::string &BasisAtom<Scalar>::get_species() const {
      29       10794 :     return this->kets[0]->get_species();
      30             : }
      31             : 
      32             : template <typename Scalar>
      33     1580562 : int BasisAtom<Scalar>::get_ket_index_from_id(size_t ket_id) const {
      34     1580562 :     if (!ket_id_to_ket_index.contains(ket_id)) {
      35           0 :         return -1;
      36             :     }
      37     1580562 :     return ket_id_to_ket_index.at(ket_id);
      38             : }
      39             : 
      40             : template <typename Scalar>
      41        9614 : const std::string &BasisAtom<Scalar>::get_canonical_basis_id() const {
      42        9614 :     return canonical_basis_id;
      43             : }
      44             : 
      45             : template <typename Scalar>
      46             : Eigen::SparseMatrix<Scalar, Eigen::RowMajor>
      47         573 : BasisAtom<Scalar>::get_matrix_elements(std::shared_ptr<const Type> other, OperatorType type,
      48             :                                        int q) const {
      49         573 :     auto matrix_elements = this->get_database().get_matrix_elements_in_canonical_basis(
      50             :         this->shared_from_this(), other, type, q);
      51         573 :     matrix_elements =
      52         573 :         other->get_coefficients().adjoint() * matrix_elements * this->get_coefficients();
      53             : 
      54         573 :     assert(static_cast<size_t>(matrix_elements.rows()) == other->get_number_of_states());
      55         573 :     assert(static_cast<size_t>(matrix_elements.cols()) == this->get_number_of_states());
      56             : 
      57         573 :     return matrix_elements;
      58           0 : }
      59             : 
      60             : // Explicit instantiations
      61             : template class BasisAtom<double>;
      62             : template class BasisAtom<std::complex<double>>;
      63             : } // namespace pairinteraction