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/enums/Parity.hpp"
       9             : #include "pairinteraction/ket/KetAtom.hpp"
      10             : 
      11             : namespace pairinteraction {
      12             : template <typename Scalar>
      13          22 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::set_species(const std::string &value) {
      14          22 :     species.emplace(value);
      15          22 :     return *this;
      16             : }
      17             : 
      18             : template <typename Scalar>
      19           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_energy(real_t min, real_t max) {
      20           0 :     range_energy = {min, max};
      21           0 :     return *this;
      22             : }
      23             : 
      24             : template <typename Scalar>
      25           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_f(real_t min,
      26             :                                                                               real_t max) {
      27           0 :     if (2 * min != std::rint(2 * min) || 2 * max != std::rint(2 * max)) {
      28           0 :         throw std::invalid_argument("Quantum number f must be an integer or half-integer.");
      29             :     }
      30           0 :     range_quantum_number_f = {min, max};
      31           0 :     return *this;
      32             : }
      33             : 
      34             : template <typename Scalar>
      35           5 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_m(real_t min,
      36             :                                                                               real_t max) {
      37           5 :     if (2 * min != std::rint(2 * min) || 2 * max != std::rint(2 * max)) {
      38           0 :         throw std::invalid_argument("Quantum number m must be an integer or half-integer.");
      39             :     }
      40           5 :     range_quantum_number_m = {min, max};
      41           5 :     return *this;
      42             : }
      43             : 
      44             : template <typename Scalar>
      45           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_parity(Parity value) {
      46           0 :     parity = value;
      47           0 :     return *this;
      48             : }
      49             : 
      50             : template <typename Scalar>
      51          21 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_n(int min, int max) {
      52          21 :     range_quantum_number_n = {min, max};
      53          21 :     return *this;
      54             : }
      55             : 
      56             : template <typename Scalar>
      57           1 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_nu(real_t min,
      58             :                                                                                real_t max) {
      59           1 :     range_quantum_number_nu = {min, max};
      60           1 :     return *this;
      61             : }
      62             : 
      63             : template <typename Scalar>
      64           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_nui(real_t min,
      65             :                                                                                 real_t max) {
      66           0 :     range_quantum_number_nui = {min, max};
      67           0 :     return *this;
      68             : }
      69             : 
      70             : template <typename Scalar>
      71          22 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_l(real_t min,
      72             :                                                                               real_t max) {
      73          22 :     range_quantum_number_l = {min, max};
      74          22 :     return *this;
      75             : }
      76             : 
      77             : template <typename Scalar>
      78           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_s(real_t min,
      79             :                                                                               real_t max) {
      80           0 :     range_quantum_number_s = {min, max};
      81           0 :     return *this;
      82             : }
      83             : 
      84             : template <typename Scalar>
      85           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_j(real_t min,
      86             :                                                                               real_t max) {
      87           0 :     range_quantum_number_j = {min, max};
      88           0 :     return *this;
      89             : }
      90             : 
      91             : template <typename Scalar>
      92           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_l_ryd(real_t min,
      93             :                                                                                   real_t max) {
      94           0 :     range_quantum_number_l_ryd = {min, max};
      95           0 :     return *this;
      96             : }
      97             : 
      98             : template <typename Scalar>
      99           0 : BasisAtomCreator<Scalar> &BasisAtomCreator<Scalar>::restrict_quantum_number_j_ryd(real_t min,
     100             :                                                                                   real_t max) {
     101           0 :     range_quantum_number_j_ryd = {min, max};
     102           0 :     return *this;
     103             : }
     104             : 
     105             : template <typename Scalar>
     106             : BasisAtomCreator<Scalar> &
     107           7 : BasisAtomCreator<Scalar>::append_ket(const std::shared_ptr<const ket_t> &ket) {
     108          11 :     if (additional_ket_species.has_value() &&
     109           4 :         additional_ket_species.value() != ket->get_species()) {
     110           0 :         throw std::invalid_argument("Species mismatch.");
     111             :     }
     112           7 :     additional_ket_species.emplace(ket->get_species());
     113           7 :     additional_ket_ids.push_back(ket->get_id_in_database());
     114           7 :     return *this;
     115             : }
     116             : 
     117             : template <typename Scalar>
     118             : std::shared_ptr<const BasisAtom<Scalar>>
     119          25 : BasisAtomCreator<Scalar>::create(Database &database) const {
     120             : 
     121          25 :     if (species.has_value() && additional_ket_species.has_value() &&
     122           0 :         species.value() != additional_ket_species.value()) {
     123           0 :         throw std::invalid_argument("Species mismatch.");
     124             :     }
     125             : 
     126          25 :     std::string extracted_species;
     127          25 :     if (species.has_value()) {
     128          22 :         extracted_species = species.value();
     129           3 :     } else if (additional_ket_species.has_value()) {
     130           3 :         extracted_species = additional_ket_species.value();
     131             :     } else {
     132           0 :         throw std::runtime_error("Species not set.");
     133             :     }
     134             : 
     135          25 :     AtomDescriptionByRanges description{parity,
     136             :                                         range_energy,
     137             :                                         range_quantum_number_f,
     138             :                                         range_quantum_number_m,
     139             :                                         range_quantum_number_n,
     140             :                                         range_quantum_number_nu,
     141             :                                         range_quantum_number_nui,
     142             :                                         range_quantum_number_l,
     143             :                                         range_quantum_number_s,
     144             :                                         range_quantum_number_j,
     145             :                                         range_quantum_number_l_ryd,
     146             :                                         range_quantum_number_j_ryd};
     147             : 
     148          50 :     return database.get_basis<Scalar>(extracted_species, description, additional_ket_ids);
     149          25 : }
     150             : 
     151             : // Explicit instantiations
     152             : template class BasisAtomCreator<double>;
     153             : template class BasisAtomCreator<std::complex<double>>;
     154             : } // namespace pairinteraction