Line data    Source code

       1             : // SPDX-FileCopyrightText: 2024 PairInteraction Developers
       2             : // SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4             : #include "./Ket.py.hpp"
       5             : 
       6             : #include "pairinteraction/basis/BasisAtom.hpp"
       7             : #include "pairinteraction/database/Database.hpp"
       8             : #include "pairinteraction/ket/Ket.hpp"
       9             : #include "pairinteraction/ket/KetAtom.hpp"
      10             : #include "pairinteraction/ket/KetAtomCreator.hpp"
      11             : #include "pairinteraction/ket/KetNotUniqueError.hpp"
      12             : #include "pairinteraction/ket/KetPair.hpp"
      13             : #include "pairinteraction/utils/traits.hpp"
      14             : 
      15             : #include <complex>
      16             : #include <nanobind/nanobind.h>
      17             : #include <nanobind/operators.h>
      18             : #include <nanobind/stl/shared_ptr.h>
      19             : #include <nanobind/stl/string.h>
      20             : #include <nanobind/stl/vector.h>
      21             : 
      22             : namespace nb = nanobind;
      23             : using namespace pairinteraction;
      24             : 
      25           2 : static void declare_ket(nb::module_ &m) {
      26           2 :     std::string pyclass_name = "Ket";
      27           2 :     nb::class_<Ket> pyclass(m, pyclass_name.c_str());
      28           2 :     pyclass.def("get_energy", &Ket::get_energy);
      29           2 : }
      30             : 
      31           2 : static void declare_ket_atom(nb::module_ &m) {
      32           2 :     std::string pyclass_name = "KetAtom";
      33           2 :     nb::class_<KetAtom, Ket> pyclass(m, pyclass_name.c_str());
      34           2 :     pyclass.def("get_database", &KetAtom::get_database, nb::rv_policy::reference)
      35           2 :         .def("get_species", &KetAtom::get_species)
      36           2 :         .def("get_quantum_number", &KetAtom::get_quantum_number)
      37           2 :         .def("get_quantum_number_std", &KetAtom::get_quantum_number_std)
      38           2 :         .def(nb::self == nb::self) // NOLINT(misc-redundant-expression)
      39        4164 :         .def("__hash__", [](const KetAtom &self) { return KetAtom::hash{}(self); });
      40           2 : }
      41             : 
      42           2 : static void declare_ket_atom_creator(nb::module_ &m) {
      43           2 :     std::string pyclass_name = "KetAtomCreator";
      44           4 :     nb::class_<KetAtomCreator> pyclass(m, pyclass_name.c_str());
      45           2 :     pyclass.def(nb::init<>())
      46           2 :         .def(nb::init<std::string, int, double, double, double>())
      47           2 :         .def("set_species", &KetAtomCreator::set_species)
      48           2 :         .def("set_energy", &KetAtomCreator::set_energy)
      49           2 :         .def("set_quantum_number", &KetAtomCreator::set_quantum_number)
      50           4 :         .def("create", &KetAtomCreator::create);
      51           2 : }
      52             : 
      53             : template <typename T>
      54           4 : static void declare_ket_pair(nb::module_ &m, std::string const &type_name) {
      55           4 :     std::string pyclass_name = "KetPair" + type_name;
      56           4 :     nb::class_<KetPair<T>, Ket> pyclass(m, pyclass_name.c_str());
      57           4 :     pyclass.def("get_atomic_states", &KetPair<T>::get_atomic_states)
      58           4 :         .def("get_quantum_number_m", &KetPair<T>::get_quantum_number_m)
      59           4 :         .def(nb::self == nb::self) // NOLINT(misc-redundant-expression)
      60         228 :         .def("__hash__", [](const KetPair<T> &self) { return typename KetPair<T>::hash{}(self); });
      61           4 : }
      62             : 
      63           2 : static void declare_ket_not_unique_error(nb::module_ &m) {
      64           2 :     static nb::object exc_type = nb::exception<KetNotUniqueError>(m, "KetNotUniqueError");
      65           2 :     nb::register_exception_translator(
      66          12 :         [](const std::exception_ptr &p, void *payload) {
      67             :             try {
      68          20 :                 std::rethrow_exception(p);
      69          10 :             } catch (const KetNotUniqueError &e) {
      70           0 :                 auto *type = static_cast<PyObject *>(payload);
      71           0 :                 nb::object exc = nb::borrow(type)(e.what());
      72           0 :                 exc.attr("kets") = nb::cast(e.get_kets());
      73           0 :                 PyErr_SetObject(type, exc.ptr());
      74           0 :             }
      75           0 :         },
      76           2 :         exc_type.ptr());
      77           2 : }
      78             : 
      79           2 : void bind_ket(nb::module_ &m) {
      80           2 :     declare_ket(m);
      81           2 :     declare_ket_atom(m);
      82           2 :     declare_ket_atom_creator(m);
      83           2 :     declare_ket_pair<double>(m, "Real");
      84           2 :     declare_ket_pair<std::complex<double>>(m, "Complex");
      85           2 :     declare_ket_not_unique_error(m);
      86           2 : }