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           4 :     description.quantum_numbers = {{"n", 60}, {"l", 0}, {"m", 0.5}};
      20             : 
      21           1 :     auto ket = database.get_ket("Rb", description);
      22           1 :     DOCTEST_REQUIRE(ket != nullptr);
      23           2 : }
      24             : 
      25           1 : DOCTEST_TEST_CASE("too large quantum number m") {
      26           1 :     Database &database = Database::get_global_instance();
      27             : 
      28           1 :     AtomDescriptionByParameters description;
      29           4 :     description.quantum_numbers = {{"n", 60}, {"l", 0}, {"m", 1.5}};
      30             : 
      31           3 :     DOCTEST_CHECK_THROWS(database.get_ket("Rb", description));
      32           2 : }
      33             : 
      34           1 : DOCTEST_TEST_CASE("not uniquely specified ket") {
      35           1 :     Database &database = Database::get_global_instance();
      36             : 
      37           1 :     AtomDescriptionByParameters description;
      38           4 :     description.quantum_numbers = {{"n", 60}, {"l", 0.9}, {"m", 0.5}};
      39             : 
      40           3 :     DOCTEST_CHECK_THROWS(database.get_ket("Rb", description));
      41           2 : }
      42             : 
      43           1 : DOCTEST_TEST_CASE("quantum number not stored in the database table for get_ket") {
      44           1 :     Database &database = Database::get_global_instance();
      45             : 
      46           1 :     AtomDescriptionByParameters description;
      47           4 :     description.quantum_numbers = {{"n", 60}, {"m", 0.5}, {"not_a_quantum_number", 1}};
      48             : 
      49           3 :     DOCTEST_CHECK_THROWS_WITH_AS(
      50             :         database.get_ket("Rb", description),
      51             :         "The quantum number 'not_a_quantum_number' is not stored in the database table for species "
      52             :         "'Rb'.",
      53             :         std::invalid_argument);
      54           2 : }
      55             : 
      56           1 : DOCTEST_TEST_CASE("quantum number not stored in the database table for get_basis") {
      57           1 :     Database &database = Database::get_global_instance();
      58             : 
      59           1 :     AtomDescriptionByRanges description;
      60           4 :     description.quantum_number_ranges = {{"not_a_quantum_number", {1, 2}}};
      61             : 
      62           4 :     DOCTEST_CHECK_THROWS_WITH_AS(
      63             :         database.get_basis<double>("Yb171_mqdt", description, {}),
      64             :         "The quantum number 'not_a_quantum_number' is not stored in the database table for species "
      65             :         "'Yb171_mqdt'.",
      66             :         std::invalid_argument);
      67           5 : }
      68             : 
      69           1 : DOCTEST_TEST_CASE("uniquely specified ket") {
      70           1 :     Database &database = Database::get_global_instance();
      71             : 
      72           1 :     AtomDescriptionByParameters description;
      73           5 :     description.quantum_numbers = {{"n", 60}, {"l", 0.9}, {"j", 0.5}, {"m", 0.5}};
      74             : 
      75           1 :     DOCTEST_CHECK_NOTHROW(database.get_ket("Rb", description));
      76           2 : }
      77             : 
      78           1 : DOCTEST_TEST_CASE("get a BasisAtom") {
      79           1 :     Database &database = Database::get_global_instance();
      80             : 
      81           1 :     AtomDescriptionByRanges description;
      82           7 :     description.quantum_number_ranges = {{"n", {60, 60}}, {"l", {0, 1}}};
      83             : 
      84           1 :     auto basis = database.get_basis<double>("Rb", description, {});
      85             : 
      86           1 :     DOCTEST_CHECK(basis->get_number_of_states() > 0);
      87           7 : }
      88             : 
      89           1 : DOCTEST_TEST_CASE("get atomic matrix elements") {
      90           1 :     Database &database = Database::get_global_instance();
      91             : 
      92           1 :     AtomDescriptionByRanges description;
      93           7 :     description.quantum_number_ranges = {{"n", {60, 60}}, {"l", {0, 1}}};
      94             : 
      95           1 :     auto basis = database.get_basis<double>("Rb", description, {});
      96             : 
      97             :     auto dipole = database.get_matrix_elements_in_canonical_basis<double>(
      98           1 :         basis, basis, OperatorType::ELECTRIC_DIPOLE, 0);
      99             : 
     100           1 :     DOCTEST_MESSAGE("Number of basis states: ", basis->get_number_of_states());
     101           1 :     DOCTEST_MESSAGE("Number of non-zero entries: ", dipole.nonZeros());
     102           7 : }
     103             : 
     104           1 : DOCTEST_TEST_CASE("atomic matrix elements reject bases from a different database") {
     105           1 :     Database &database = Database::get_global_instance();
     106             : 
     107           1 :     AtomDescriptionByRanges description;
     108           7 :     description.quantum_number_ranges = {{"n", {60, 60}}, {"l", {0, 1}}};
     109             : 
     110           1 :     auto basis = database.get_basis<double>("Rb", description, {});
     111             : 
     112           1 :     Database other_database(database.get_download_missing(), database.get_use_cache(),
     113           2 :                             database.get_database_dir());
     114             : 
     115           3 :     DOCTEST_CHECK_THROWS_WITH_AS(
     116             :         other_database.get_matrix_elements_in_canonical_basis<double>(
     117             :             basis, basis, OperatorType::ELECTRIC_DIPOLE, 0),
     118             :         "The initial and final bases must belong to the Database instance used for the matrix "
     119             :         "element calculation.",
     120             :         std::invalid_argument);
     121           7 : }
     122             : } // namespace pairinteraction