temporary fix the python module by commenting broken pieces

electronic-structure · Jul 11, 2023 · 7385152 · 7385152
1 parent 5dea7a3
commit 7385152
Showing 1 changed file with 26 additions and 26 deletions.
diff --git a/python_module/py_sirius.cpp b/python_module/py_sirius.cpp
@@ -267,13 +267,13 @@ PYBIND11_MODULE(py_sirius, m)
  return py::array_t<double>({nrows}, {1 * sizeof(double)}, matrix_storage.at(sddk::memory_t::host),
  obj);
  })
- .def("component", py::overload_cast<int>(&Field4D::component), py::return_value_policy::reference_internal)
- .def("symmetrize", py::overload_cast<>(&Field4D::symmetrize));
+ .def("component", py::overload_cast<int>(&Field4D::component), py::return_value_policy::reference_internal);
+ //.def("symmetrize", py::overload_cast<>(&Field4D::symmetrize));
 
  py::class_<Potential, Field4D>(m, "Potential")
  .def(py::init<Simulation_context&>(), py::keep_alive<1, 2>(), "ctx"_a)
  .def("generate", &Potential::generate, "density"_a, "use_sym"_a, "transform_to_rg"_a)
- .def("symmetrize", py::overload_cast<>(&Potential::symmetrize))
+ //.def("symmetrize", py::overload_cast<>(&Potential::symmetrize))
  .def("fft_transform", &Potential::fft_transform)
  .def("save", &Potential::save)
  .def("load", &Potential::load)
@@ -298,36 +298,36 @@ PYBIND11_MODULE(py_sirius, m)
  .def("check_num_electrons", &Density::check_num_electrons)
  .def("fft_transform", &Density::fft_transform)
  .def("mix", &Density::mix)
- .def("symmetrize", py::overload_cast<>(&Density::symmetrize))
- .def("symmetrize_density_matrix", &Density::symmetrize_density_matrix)
+ //.def("symmetrize", py::overload_cast<>(&Density::symmetrize))
+ //.def("symmetrize_density_matrix", &Density::symmetrize_density_matrix)
  .def("generate", py::overload_cast<K_point_set const&, bool, bool, bool>(&Density::generate<double>),
  "kpointset"_a, "symmetrize"_a = false, "add_core"_a = true, "transform_to_rg"_a = false)
  .def("generate_paw_loc_density", &Density::generate_paw_loc_density)
  .def("compute_atomic_mag_mom", &Density::compute_atomic_mag_mom)
  .def("save", &Density::save)
  .def("check_num_electrons", &Density::check_num_electrons)
  .def("get_magnetisation", &Density::get_magnetisation)
- .def_property(
- "density_matrix",
- [](py::object& obj) -> py::array_t<complex_double> {
- Density& density = obj.cast<Density&>();
- auto& dm = density.density_matrix();
- if (dm.at(sddk::memory_t::host) == nullptr) {
- RTE_THROW("trying to access null pointer");
- }
- return py::array_t<complex_double, py::array::f_style>({dm.size(0), dm.size(1), dm.size(2), dm.size(3)},
- dm.at(sddk::memory_t::host), obj);
- },
- [](py::object& obj) -> py::array_t<complex_double> {
- Density& density = obj.cast<Density&>();
- auto& dm = density.density_matrix();
- if (dm.at(sddk::memory_t::host) == nullptr) {
- RTE_THROW("trying to access null pointer");
- }
- return py::array_t<complex_double, py::array::f_style>({dm.size(0), dm.size(1), dm.size(2), dm.size(3)},
- dm.at(sddk::memory_t::host), obj);
- },
- py::return_value_policy::reference_internal)
+ //.def_property(
+ // "density_matrix",
+ // [](py::object& obj) -> py::array_t<complex_double> {
+ // Density& density = obj.cast<Density&>();
+ // auto& dm = density.density_matrix();
+ // if (dm.at(sddk::memory_t::host) == nullptr) {
+ // RTE_THROW("trying to access null pointer");
+ // }
+ // return py::array_t<complex_double, py::array::f_style>({dm.size(0), dm.size(1), dm.size(2), dm.size(3)},
+ // dm.at(sddk::memory_t::host), obj);
+ // },
+ // [](py::object& obj) -> py::array_t<complex_double> {
+ // Density& density = obj.cast<Density&>();
+ // auto& dm = density.density_matrix();
+ // if (dm.at(sddk::memory_t::host) == nullptr) {
+ // RTE_THROW("trying to access null pointer");
+ // }
+ // return py::array_t<complex_double, py::array::f_style>({dm.size(0), dm.size(1), dm.size(2), dm.size(3)},
+ // dm.at(sddk::memory_t::host), obj);
+ // },
+ // py::return_value_policy::reference_internal)
  .def("load", &Density::load);
 
  py::class_<Band>(m, "Band")