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         355 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::set_species(const std::string &value) {
      13         355 :     species.emplace(value);
      14         355 :     return *this;
      15             : }
      16             : 
      17             : template <typename Scalar>
      18          43 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_energy(real_t min, real_t max) {
      19          43 :     range_energy = {min, max};
      20          43 :     return *this;
      21             : }
      22             : 
      23             : template <typename Scalar>
      24             : BasisAtomCreator<Scalar> &
      25         740 : BasisAtomCreator<Scalar>::restrict_quantum_number(const std::string &name, real_t min, real_t max) {
      26         838 :     if ((name == "f" || name == "m") &&
      27          98 :         (2 * min != std::rint(2 * min) || 2 * max != std::rint(2 * max))) {
      28           0 :         throw std::invalid_argument("Quantum number " + name +
      29             :                                     " must be an integer or half-integer.");
      30             :     }
      31         740 :     if (name == "parity" && ((min != 1 && min != -1) || (max != 1 && max != -1))) {
      32           0 :         throw std::invalid_argument("The parity must be +1 or -1.");
      33             :     }
      34         740 :     quantum_number_ranges[name] = {min, max};
      35         740 :     return *this;
      36             : }
      37             : 
      38             : template <typename Scalar>
      39             : BasisAtomCreator<Scalar> &
      40         324 : BasisAtomCreator<Scalar>::set_quantum_number_standard_deviation_factor(real_t value) {
      41         324 :     if (value < 0) {
      42           0 :         throw std::invalid_argument(
      43             :             "The quantum number standard deviation factor must be non-negative.");
      44             :     }
      45         324 :     quantum_number_standard_deviation_factor = value;
      46         324 :     return *this;
      47             : }
      48             : 
      49             : template <typename Scalar>
      50             : BasisAtomCreator<Scalar> &
      51         795 : BasisAtomCreator<Scalar>::add_ket(const std::shared_ptr<const ket_t> &ket) {
      52         840 :     if (additional_ket_species.has_value() &&
      53          45 :         additional_ket_species.value() != ket->get_species()) {
      54           0 :         throw std::invalid_argument("Species mismatch.");
      55             :     }
      56         795 :     additional_ket_species.emplace(ket->get_species());
      57         795 :     additional_ket_ids.push_back(ket->get_id_in_database());
      58         795 :     return *this;
      59             : }
      60             : 
      61             : template <typename Scalar>
      62             : std::shared_ptr<const BasisAtom<Scalar>>
      63        1022 : BasisAtomCreator<Scalar>::create(Database &database) const {
      64             : 
      65        1101 :     if (species.has_value() && additional_ket_species.has_value() &&
      66          79 :         species.value() != additional_ket_species.value()) {
      67           0 :         throw std::invalid_argument("Species mismatch.");
      68             :     }
      69             : 
      70        1022 :     std::string extracted_species;
      71        1022 :     if (species.has_value()) {
      72         351 :         extracted_species = species.value();
      73         671 :     } else if (additional_ket_species.has_value()) {
      74         671 :         extracted_species = additional_ket_species.value();
      75             :     } else {
      76           0 :         throw std::runtime_error("Species not set.");
      77             :     }
      78             : 
      79        1022 :     AtomDescriptionByRanges description{range_energy, quantum_number_ranges,
      80        1022 :                                         quantum_number_standard_deviation_factor};
      81             : 
      82        2044 :     return database.get_basis<Scalar>(extracted_species, description, additional_ket_ids);
      83        1022 : }
      84             : 
      85             : // Explicit instantiations
      86             : template class BasisAtomCreator<double>;
      87             : template class BasisAtomCreator<std::complex<double>>;
      88             : } // namespace pairinteraction