Line data    Source code

       1             : // SPDX-FileCopyrightText: 2024 PairInteraction Developers
       2             : // SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4             : #include "pairinteraction/database/Database.hpp"
       5             : 
       6             : #include "pairinteraction/basis/BasisAtom.hpp"
       7             : #include "pairinteraction/database/AtomDescriptionByParameters.hpp"
       8             : #include "pairinteraction/database/AtomDescriptionByRanges.hpp"
       9             : #include "pairinteraction/enums/OperatorType.hpp"
      10             : #include "pairinteraction/ket/KetAtom.hpp"
      11             : 
      12             : #include <doctest/doctest.h>
      13             : 
      14             : namespace pairinteraction {
      15           1 : DOCTEST_TEST_CASE("get a KetAtom") {
      16           1 :     Database &database = Database::get_global_instance();
      17             : 
      18           1 :     AtomDescriptionByParameters description;
      19           1 :     description.quantum_number_n = 60;
      20           1 :     description.quantum_number_l = 0;
      21           1 :     description.quantum_number_m = 0.5;
      22             : 
      23           1 :     auto ket = database.get_ket("Rb", description);
      24             : 
      25           1 :     DOCTEST_MESSAGE("KetAtom: ", *ket);
      26           1 : }
      27             : 
      28           1 : DOCTEST_TEST_CASE("too large quantum number m") {
      29           1 :     Database &database = Database::get_global_instance();
      30             : 
      31           1 :     AtomDescriptionByParameters description;
      32           1 :     description.quantum_number_n = 60;
      33           1 :     description.quantum_number_l = 0;
      34           1 :     description.quantum_number_m = 1.5;
      35             : 
      36           3 :     DOCTEST_CHECK_THROWS(database.get_ket("Rb", description));
      37           1 : }
      38             : 
      39           1 : DOCTEST_TEST_CASE("not uniquely specified ket") {
      40           1 :     Database &database = Database::get_global_instance();
      41             : 
      42           1 :     AtomDescriptionByParameters description;
      43           1 :     description.quantum_number_n = 60;
      44           1 :     description.quantum_number_l = 0.9;
      45           1 :     description.quantum_number_m = 0.5;
      46             : 
      47           3 :     DOCTEST_CHECK_THROWS(database.get_ket("Rb", description));
      48           1 : }
      49             : 
      50           1 : DOCTEST_TEST_CASE("uniquely specified ket") {
      51           1 :     Database &database = Database::get_global_instance();
      52             : 
      53           1 :     AtomDescriptionByParameters description;
      54           1 :     description.quantum_number_n = 60;
      55           1 :     description.quantum_number_l = 0.9;
      56           1 :     description.quantum_number_j = 0.5;
      57           1 :     description.quantum_number_m = 0.5;
      58             : 
      59           1 :     DOCTEST_CHECK_NOTHROW(database.get_ket("Rb", description));
      60           1 : }
      61             : 
      62           1 : DOCTEST_TEST_CASE("get a BasisAtom") {
      63           1 :     Database &database = Database::get_global_instance();
      64             : 
      65           1 :     AtomDescriptionByRanges description;
      66           1 :     description.range_quantum_number_n = {60, 60};
      67           1 :     description.range_quantum_number_l = {0, 1};
      68             : 
      69           1 :     auto basis = database.get_basis<double>("Rb", description, {});
      70             : 
      71          17 :     for (const auto &ket : *basis) {
      72           8 :         DOCTEST_MESSAGE("KetAtom: ", *ket);
      73           8 :     }
      74           1 : }
      75             : 
      76           1 : DOCTEST_TEST_CASE("get atomic matrix elements") {
      77           1 :     Database &database = Database::get_global_instance();
      78             : 
      79           1 :     AtomDescriptionByRanges description;
      80           1 :     description.range_quantum_number_n = {60, 60};
      81           1 :     description.range_quantum_number_l = {0, 1};
      82             : 
      83           1 :     auto basis = database.get_basis<double>("Rb", description, {});
      84             : 
      85             :     auto dipole = database.get_matrix_elements_in_canonical_basis<double>(
      86           1 :         basis, basis, OperatorType::ELECTRIC_DIPOLE, 0);
      87             : 
      88           1 :     DOCTEST_MESSAGE("Number of basis states: ", basis->get_number_of_states());
      89           1 :     DOCTEST_MESSAGE("Number of non-zero entries: ", dipole.nonZeros());
      90           1 : }
      91             : } // namespace pairinteraction