Line data Source code
1 : // SPDX-FileCopyrightText: 2024 Pairinteraction Developers
2 : // SPDX-License-Identifier: LGPL-3.0-or-later
3 :
4 : #include "./Basis.py.hpp"
5 :
6 : #include "pairinteraction/basis/Basis.hpp"
7 : #include "pairinteraction/basis/BasisAtom.hpp"
8 : #include "pairinteraction/basis/BasisAtomCreator.hpp"
9 : #include "pairinteraction/basis/BasisPair.hpp"
10 : #include "pairinteraction/basis/BasisPairCreator.hpp"
11 : #include "pairinteraction/database/Database.hpp"
12 : #include "pairinteraction/interfaces/TransformationBuilderInterface.hpp"
13 : #include "pairinteraction/ket/KetAtom.hpp"
14 : #include "pairinteraction/ket/KetPair.hpp"
15 : #include "pairinteraction/system/SystemAtom.hpp"
16 :
17 : #include <nanobind/eigen/sparse.h>
18 : #include <nanobind/nanobind.h>
19 : #include <nanobind/stl/complex.h>
20 : #include <nanobind/stl/set.h>
21 : #include <nanobind/stl/shared_ptr.h>
22 : #include <nanobind/stl/string.h>
23 : #include <nanobind/stl/vector.h>
24 :
25 : namespace nb = nanobind;
26 : using namespace pairinteraction;
27 :
28 : template <typename T>
29 8 : static void declare_basis(nb::module_ &m, std::string const &type_name) {
30 8 : std::string pyclass_name = "Basis" + type_name;
31 : using scalar_t = typename Basis<T>::scalar_t;
32 8 : nb::class_<Basis<T>, TransformationBuilderInterface<scalar_t>> pyclass(m, pyclass_name.c_str());
33 8 : pyclass.def("get_kets", &Basis<T>::get_kets)
34 8 : .def("get_ket", &Basis<T>::get_ket)
35 8 : .def("get_state", &Basis<T>::get_state)
36 8 : .def("get_number_of_states", &Basis<T>::get_number_of_states)
37 8 : .def("get_number_of_kets", &Basis<T>::get_number_of_kets)
38 8 : .def("get_quantum_number_f", &Basis<T>::get_quantum_number_f)
39 8 : .def("get_quantum_number_m", &Basis<T>::get_quantum_number_m)
40 8 : .def("get_parity", &Basis<T>::get_parity)
41 8 : .def("get_coefficients", nb::overload_cast<>(&Basis<T>::get_coefficients, nb::const_))
42 8 : .def("get_transformation", &Basis<T>::get_transformation)
43 8 : .def("get_rotator", &Basis<T>::get_rotator)
44 8 : .def("get_sorter", &Basis<T>::get_sorter)
45 8 : .def("get_indices_of_blocks", &Basis<T>::get_indices_of_blocks)
46 8 : .def("get_sorter_without_checks", &Basis<T>::get_sorter_without_checks)
47 8 : .def("get_indices_of_blocks_without_checks",
48 8 : &Basis<T>::get_indices_of_blocks_without_checks)
49 8 : .def(
50 : "transformed",
51 8 : nb::overload_cast<const Transformation<scalar_t> &>(&Basis<T>::transformed, nb::const_))
52 8 : .def("transformed", nb::overload_cast<const Sorting &>(&Basis<T>::transformed, nb::const_))
53 8 : .def("get_amplitudes",
54 8 : nb::overload_cast<std::shared_ptr<const typename Basis<T>::ket_t>>(
55 : &Basis<T>::get_amplitudes, nb::const_))
56 8 : .def("get_amplitudes",
57 8 : nb::overload_cast<std::shared_ptr<const T>>(&Basis<T>::get_amplitudes, nb::const_))
58 8 : .def("get_overlaps",
59 8 : nb::overload_cast<std::shared_ptr<const typename Basis<T>::ket_t>>(
60 : &Basis<T>::get_overlaps, nb::const_))
61 8 : .def("get_overlaps",
62 8 : nb::overload_cast<std::shared_ptr<const T>>(&Basis<T>::get_overlaps, nb::const_))
63 8 : .def("get_matrix_elements",
64 8 : nb::overload_cast<std::shared_ptr<const typename Basis<T>::ket_t>, OperatorType, int>(
65 : &Basis<T>::get_matrix_elements, nb::const_))
66 8 : .def("get_matrix_elements",
67 8 : nb::overload_cast<std::shared_ptr<const T>, OperatorType, int>(
68 : &Basis<T>::get_matrix_elements, nb::const_))
69 8 : .def("get_corresponding_state",
70 8 : nb::overload_cast<size_t>(&Basis<T>::get_corresponding_state, nb::const_))
71 8 : .def("get_corresponding_state",
72 8 : nb::overload_cast<std::shared_ptr<const typename Basis<T>::ket_t>>(
73 : &Basis<T>::get_corresponding_state, nb::const_))
74 8 : .def("get_corresponding_state_index",
75 8 : nb::overload_cast<size_t>(&Basis<T>::get_corresponding_state_index, nb::const_))
76 8 : .def("get_corresponding_state_index",
77 8 : nb::overload_cast<std::shared_ptr<const typename Basis<T>::ket_t>>(
78 : &Basis<T>::get_corresponding_state_index, nb::const_))
79 8 : .def("get_corresponding_ket",
80 8 : nb::overload_cast<size_t>(&Basis<T>::get_corresponding_ket, nb::const_))
81 8 : .def("get_corresponding_ket",
82 8 : nb::overload_cast<std::shared_ptr<const T>>(&Basis<T>::get_corresponding_ket,
83 : nb::const_))
84 8 : .def("get_corresponding_ket_index",
85 8 : nb::overload_cast<size_t>(&Basis<T>::get_corresponding_ket_index, nb::const_))
86 : .def("get_corresponding_ket_index",
87 8 : nb::overload_cast<std::shared_ptr<const T>>(&Basis<T>::get_corresponding_ket_index,
88 : nb::const_));
89 8 : }
90 :
91 : template <typename T>
92 4 : static void declare_basis_atom(nb::module_ &m, std::string const &type_name) {
93 4 : std::string pyclass_name = "BasisAtom" + type_name;
94 4 : nb::class_<BasisAtom<T>, Basis<BasisAtom<T>>> pyclass(m, pyclass_name.c_str());
95 4 : }
96 :
97 : template <typename T>
98 4 : static void declare_basis_atom_creator(nb::module_ &m, std::string const &type_name) {
99 4 : std::string pyclass_name = "BasisAtomCreator" + type_name;
100 8 : nb::class_<BasisAtomCreator<T>> pyclass(m, pyclass_name.c_str());
101 8 : pyclass.def(nb::init<>())
102 4 : .def("set_species", &BasisAtomCreator<T>::set_species)
103 4 : .def("restrict_energy", &BasisAtomCreator<T>::restrict_energy)
104 4 : .def("restrict_quantum_number_f", &BasisAtomCreator<T>::restrict_quantum_number_f)
105 4 : .def("restrict_quantum_number_m", &BasisAtomCreator<T>::restrict_quantum_number_m)
106 4 : .def("restrict_parity", &BasisAtomCreator<T>::restrict_parity)
107 4 : .def("restrict_quantum_number_n", &BasisAtomCreator<T>::restrict_quantum_number_n)
108 4 : .def("restrict_quantum_number_nu", &BasisAtomCreator<T>::restrict_quantum_number_nu)
109 4 : .def("restrict_quantum_number_l", &BasisAtomCreator<T>::restrict_quantum_number_l)
110 4 : .def("restrict_quantum_number_s", &BasisAtomCreator<T>::restrict_quantum_number_s)
111 4 : .def("restrict_quantum_number_j", &BasisAtomCreator<T>::restrict_quantum_number_j)
112 4 : .def("append_ket", &BasisAtomCreator<T>::append_ket)
113 4 : .def("create", &BasisAtomCreator<T>::create);
114 4 : }
115 :
116 : template <typename T>
117 4 : static void declare_basis_pair(nb::module_ &m, std::string const &type_name) {
118 4 : std::string pyclass_name = "BasisPair" + type_name;
119 4 : nb::class_<BasisPair<T>, Basis<BasisPair<T>>> pyclass(m, pyclass_name.c_str());
120 : pyclass
121 4 : .def("get_amplitudes",
122 4 : nb::overload_cast<std::shared_ptr<const KetAtom>, std::shared_ptr<const KetAtom>>(
123 : &BasisPair<T>::get_amplitudes, nb::const_))
124 4 : .def("get_amplitudes",
125 : nb::overload_cast<std::shared_ptr<const BasisAtom<T>>,
126 4 : std::shared_ptr<const BasisAtom<T>>>(&BasisPair<T>::get_amplitudes,
127 : nb::const_))
128 4 : .def("get_overlaps",
129 4 : nb::overload_cast<std::shared_ptr<const KetAtom>, std::shared_ptr<const KetAtom>>(
130 : &BasisPair<T>::get_overlaps, nb::const_))
131 4 : .def("get_overlaps",
132 : nb::overload_cast<std::shared_ptr<const BasisAtom<T>>,
133 4 : std::shared_ptr<const BasisAtom<T>>>(&BasisPair<T>::get_overlaps,
134 : nb::const_))
135 4 : .def("get_matrix_elements",
136 : nb::overload_cast<std::shared_ptr<const BasisPair<T>>, OperatorType, OperatorType, int,
137 4 : int>(&BasisPair<T>::get_matrix_elements, nb::const_))
138 4 : .def("get_matrix_elements",
139 : nb::overload_cast<std::shared_ptr<const BasisAtom<T>>,
140 : std::shared_ptr<const BasisAtom<T>>, OperatorType, OperatorType, int,
141 4 : int>(&BasisPair<T>::get_matrix_elements, nb::const_))
142 4 : .def("get_matrix_elements",
143 : nb::overload_cast<std::shared_ptr<const typename BasisPair<T>::ket_t>, OperatorType,
144 4 : OperatorType, int, int>(&BasisPair<T>::get_matrix_elements,
145 : nb::const_))
146 : .def("get_matrix_elements",
147 : nb::overload_cast<std::shared_ptr<const KetAtom>, std::shared_ptr<const KetAtom>,
148 4 : OperatorType, OperatorType, int, int>(
149 : &BasisPair<T>::get_matrix_elements, nb::const_));
150 4 : }
151 :
152 : template <typename T>
153 4 : static void declare_basis_pair_creator(nb::module_ &m, std::string const &type_name) {
154 4 : std::string pyclass_name = "BasisPairCreator" + type_name;
155 8 : nb::class_<BasisPairCreator<T>> pyclass(m, pyclass_name.c_str());
156 8 : pyclass.def(nb::init<>())
157 4 : .def("add", &BasisPairCreator<T>::add)
158 4 : .def("restrict_energy", &BasisPairCreator<T>::restrict_energy)
159 4 : .def("restrict_quantum_number_m", &BasisPairCreator<T>::restrict_quantum_number_m)
160 4 : .def("restrict_product_of_parities", &BasisPairCreator<T>::restrict_product_of_parities)
161 4 : .def("create", &BasisPairCreator<T>::create);
162 4 : }
163 :
164 2 : void bind_basis(nb::module_ &m) {
165 2 : declare_basis<BasisAtom<double>>(m, "BasisAtomReal");
166 2 : declare_basis<BasisAtom<std::complex<double>>>(m, "BasisAtomComplex");
167 2 : declare_basis_atom<double>(m, "Real");
168 2 : declare_basis_atom<std::complex<double>>(m, "Complex");
169 2 : declare_basis_atom_creator<double>(m, "Real");
170 2 : declare_basis_atom_creator<std::complex<double>>(m, "Complex");
171 :
172 2 : declare_basis<BasisPair<double>>(m, "BasisPairReal");
173 2 : declare_basis<BasisPair<std::complex<double>>>(m, "BasisPairComplex");
174 2 : declare_basis_pair<double>(m, "Real");
175 2 : declare_basis_pair<std::complex<double>>(m, "Complex");
176 2 : declare_basis_pair_creator<double>(m, "Real");
177 2 : declare_basis_pair_creator<std::complex<double>>(m, "Complex");
178 2 : }
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