Line data    Source code

       1             : // SPDX-FileCopyrightText: 2024 Pairinteraction Developers
       2             : // SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4             : #include "./Diagonalizer.py.hpp"
       5             : 
       6             : #include "pairinteraction/diagonalize/DiagonalizerEigen.hpp"
       7             : #include "pairinteraction/diagonalize/DiagonalizerFeast.hpp"
       8             : #include "pairinteraction/diagonalize/DiagonalizerLapackeEvd.hpp"
       9             : #include "pairinteraction/diagonalize/DiagonalizerLapackeEvr.hpp"
      10             : #include "pairinteraction/diagonalize/diagonalize.hpp"
      11             : #include "pairinteraction/enums/FloatType.hpp"
      12             : #include "pairinteraction/system/SystemAtom.hpp"
      13             : #include "pairinteraction/system/SystemPair.hpp"
      14             : 
      15             : #include <nanobind/eigen/sparse.h>
      16             : #include <nanobind/nanobind.h>
      17             : #include <nanobind/stl/complex.h>
      18             : #include <nanobind/stl/optional.h>
      19             : 
      20             : namespace nb = nanobind;
      21             : using namespace nb::literals;
      22             : using namespace pairinteraction;
      23             : 
      24             : template <typename T>
      25           2 : static void declare_diagonalizer_eigen(nb::module_ &m, std::string const &type_name) {
      26           2 :     std::string pyclass_name = "DiagonalizerEigen" + type_name;
      27           2 :     nb::class_<DiagonalizerEigen<T>, DiagonalizerInterface<T>> pyclass(m, pyclass_name.c_str());
      28           2 :     pyclass.def(nb::init<FloatType>(), "float_type"_a = FloatType::FLOAT64)
      29             :         .def("eigh",
      30           4 :              nb::overload_cast<const Eigen::SparseMatrix<T, Eigen::RowMajor> &, double>(
      31             :                  &DiagonalizerEigen<T>::eigh, nb::const_));
      32           2 : }
      33             : 
      34             : template <typename T>
      35           2 : static void declare_diagonalizer_feast(nb::module_ &m, std::string const &type_name) {
      36           2 :     std::string pyclass_name = "DiagonalizerFeast" + type_name;
      37             :     using real_t = typename DiagonalizerFeast<T>::real_t;
      38           2 :     nb::class_<DiagonalizerFeast<T>, DiagonalizerInterface<T>> pyclass(m, pyclass_name.c_str());
      39           4 :     pyclass.def(nb::init<int, FloatType>(), "m0"_a, "float_type"_a = FloatType::FLOAT64)
      40           2 :         .def("eigh",
      41           2 :              nb::overload_cast<const Eigen::SparseMatrix<T, Eigen::RowMajor> &, double>(
      42             :                  &DiagonalizerFeast<T>::eigh, nb::const_))
      43             :         .def("eigh",
      44             :              nb::overload_cast<const Eigen::SparseMatrix<T, Eigen::RowMajor> &,
      45           4 :                                std::optional<real_t>, std::optional<real_t>, double>(
      46             :                  &DiagonalizerFeast<T>::eigh, nb::const_));
      47           2 : }
      48             : 
      49             : template <typename T>
      50           2 : static void declare_diagonalizer_lapacke_evd(nb::module_ &m, std::string const &type_name) {
      51           2 :     std::string pyclass_name = "DiagonalizerLapackeEvd" + type_name;
      52           2 :     nb::class_<DiagonalizerLapackeEvd<T>, DiagonalizerInterface<T>> pyclass(m,
      53             :                                                                             pyclass_name.c_str());
      54           2 :     pyclass.def(nb::init<FloatType>(), "float_type"_a = FloatType::FLOAT64)
      55             :         .def("eigh",
      56           4 :              nb::overload_cast<const Eigen::SparseMatrix<T, Eigen::RowMajor> &, double>(
      57             :                  &DiagonalizerLapackeEvd<T>::eigh, nb::const_));
      58           2 : }
      59             : 
      60             : template <typename T>
      61           2 : static void declare_diagonalizer_lapacke_evr(nb::module_ &m, std::string const &type_name) {
      62           2 :     std::string pyclass_name = "DiagonalizerLapackeEvr" + type_name;
      63           2 :     nb::class_<DiagonalizerLapackeEvr<T>, DiagonalizerInterface<T>> pyclass(m,
      64             :                                                                             pyclass_name.c_str());
      65           2 :     pyclass.def(nb::init<FloatType>(), "float_type"_a = FloatType::FLOAT64)
      66             :         .def("eigh",
      67           4 :              nb::overload_cast<const Eigen::SparseMatrix<T, Eigen::RowMajor> &, double>(
      68             :                  &DiagonalizerLapackeEvr<T>::eigh, nb::const_));
      69           2 : }
      70             : 
      71             : template <typename T>
      72           4 : static void declare_diagonalize(nb::module_ &m, std::string const &type_name) {
      73           4 :     std::string pyclass_name = "diagonalize" + type_name;
      74             :     using real_t = typename T::real_t;
      75             :     using scalar_t = typename T::scalar_t;
      76          20 :     m.def(
      77             :         pyclass_name.c_str(),
      78           0 :         [](nb::list pylist, // NOLINT
      79             :            const DiagonalizerInterface<scalar_t> &diagonalizer,
      80             :            std::optional<real_t> min_eigenvalue, std::optional<real_t> max_eigenvalue,
      81             :            double rtol) {
      82           0 :             std::vector<T> systems;
      83           0 :             systems.reserve(pylist.size());
      84           0 :             for (auto h : pylist) {
      85           0 :                 systems.push_back(nb::cast<T>(h));
      86             :             }
      87           0 :             diagonalize(systems, diagonalizer, min_eigenvalue, max_eigenvalue, rtol);
      88           0 :             for (size_t i = 0; i < systems.size(); ++i) {
      89           0 :                 pylist[i] = nb::cast(systems[i]);
      90             :             }
      91           0 :         },
      92          12 :         "systems"_a, "diagonalizer"_a, "min_eigenvalue"_a = nb::none(),
      93          12 :         "max_eigenvalue"_a = nb::none(), "rtol"_a = 1e-6);
      94           4 : }
      95             : 
      96           1 : void bind_diagonalizer(nb::module_ &m) {
      97           1 :     declare_diagonalizer_eigen<double>(m, "Real");
      98           1 :     declare_diagonalizer_eigen<std::complex<double>>(m, "Complex");
      99           1 :     declare_diagonalizer_feast<double>(m, "Real");
     100           1 :     declare_diagonalizer_feast<std::complex<double>>(m, "Complex");
     101           1 :     declare_diagonalizer_lapacke_evd<double>(m, "Real");
     102           1 :     declare_diagonalizer_lapacke_evd<std::complex<double>>(m, "Complex");
     103           1 :     declare_diagonalizer_lapacke_evr<double>(m, "Real");
     104           1 :     declare_diagonalizer_lapacke_evr<std::complex<double>>(m, "Complex");
     105             : 
     106           1 :     declare_diagonalize<SystemAtom<double>>(m, "SystemAtomReal");
     107           1 :     declare_diagonalize<SystemAtom<std::complex<double>>>(m, "SystemAtomComplex");
     108             : 
     109           1 :     declare_diagonalize<SystemPair<double>>(m, "SystemPairReal");
     110           1 :     declare_diagonalize<SystemPair<std::complex<double>>>(m, "SystemPairComplex");
     111           1 : }