Line data    Source code

       1             : // SPDX-FileCopyrightText: 2024 PairInteraction Developers
       2             : // SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4             : #include "pairinteraction/basis/BasisAtomCreator.hpp"
       5             : 
       6             : #include "pairinteraction/database/AtomDescriptionByRanges.hpp"
       7             : #include "pairinteraction/database/Database.hpp"
       8             : #include "pairinteraction/ket/KetAtom.hpp"
       9             : 
      10             : namespace pairinteraction {
      11             : template <typename Scalar>
      12        1666 : BasisAtomCreator<Scalar>::BasisAtomCreator(Database &database) : database(database) {}
      13             : 
      14             : template <typename Scalar>
      15         425 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::set_species(const std::string &value) {
      16         425 :     species.emplace(value);
      17         425 :     return *this;
      18             : }
      19             : 
      20             : template <typename Scalar>
      21          57 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_energy(real_t min, real_t max) {
      22          57 :     range_energy = {min, max};
      23          57 :     return *this;
      24             : }
      25             : 
      26             : template <typename Scalar>
      27             : BasisAtomCreator<Scalar> &
      28         952 : BasisAtomCreator<Scalar>::restrict_quantum_number(const std::string &name, real_t min, real_t max) {
      29        1077 :     if ((name == "f" || name == "m") &&
      30         125 :         (2 * min != std::rint(2 * min) || 2 * max != std::rint(2 * max))) {
      31           0 :         throw std::invalid_argument("Quantum number " + name +
      32             :                                     " must be an integer or half-integer.");
      33             :     }
      34         952 :     if (name == "parity" && ((min != 1 && min != -1) || (max != 1 && max != -1))) {
      35           0 :         throw std::invalid_argument("The parity must be +1 or -1.");
      36             :     }
      37         952 :     quantum_number_ranges[name] = {min, max};
      38         952 :     return *this;
      39             : }
      40             : 
      41             : template <typename Scalar>
      42             : BasisAtomCreator<Scalar> &
      43         379 : BasisAtomCreator<Scalar>::set_quantum_number_standard_deviation_factor(real_t value) {
      44         379 :     if (value < 0) {
      45           0 :         throw std::invalid_argument(
      46             :             "The quantum number standard deviation factor must be non-negative.");
      47             :     }
      48         379 :     quantum_number_standard_deviation_factor = value;
      49         379 :     return *this;
      50             : }
      51             : 
      52             : template <typename Scalar>
      53             : BasisAtomCreator<Scalar> &
      54        2206 : BasisAtomCreator<Scalar>::add_ket(const std::shared_ptr<const ket_t> &ket) {
      55        3091 :     if (additional_ket_species.has_value() &&
      56         885 :         additional_ket_species.value() != ket->get_species()) {
      57           0 :         throw std::invalid_argument("Species mismatch.");
      58             :     }
      59        2206 :     additional_ket_species.emplace(ket->get_species());
      60        2206 :     additional_ket_ids.push_back(ket->get_id_in_database());
      61        2206 :     return *this;
      62             : }
      63             : 
      64             : template <typename Scalar>
      65        1662 : std::shared_ptr<const BasisAtom<Scalar>> BasisAtomCreator<Scalar>::create() const {
      66             : 
      67        1742 :     if (species.has_value() && additional_ket_species.has_value() &&
      68          80 :         species.value() != additional_ket_species.value()) {
      69           0 :         throw std::invalid_argument("Species mismatch.");
      70             :     }
      71             : 
      72        1662 :     std::string extracted_species;
      73        1662 :     if (species.has_value()) {
      74         421 :         extracted_species = species.value();
      75        1241 :     } else if (additional_ket_species.has_value()) {
      76        1241 :         extracted_species = additional_ket_species.value();
      77             :     } else {
      78           0 :         throw std::runtime_error("Species not set.");
      79             :     }
      80             : 
      81        1662 :     AtomDescriptionByRanges description{range_energy, quantum_number_ranges,
      82        1662 :                                         quantum_number_standard_deviation_factor};
      83             : 
      84        3324 :     return database.get_basis<Scalar>(extracted_species, description, additional_ket_ids);
      85        1662 : }
      86             : 
      87             : // Explicit instantiations
      88             : template class BasisAtomCreator<double>;
      89             : template class BasisAtomCreator<std::complex<double>>;
      90             : } // namespace pairinteraction