abacus-develop/python/pyabacus/src/py_numerical_radial.cpp at develop · A-006/abacus-develop · GitHub

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#include <pybind11/numpy.h>

#include <pybind11/pybind11.h>

#include "source_basis/module_nao/numerical_radial.h"

#include "utils/pybind_utils.h"

namespace py = pybind11;

using namespace pybind11::literals;

using namespace pyabacus::utils;

template <typename... Args>

using overload_cast_ = pybind11::detail::overload_cast_impl<Args...>;

void bind_numerical_radial(py::module& m)

{

// Create the submodule for NumericalRadial

py::module m_numerical_radial = m.def_submodule("NumericalRadial");

py::class_<NumericalRadial>(m_numerical_radial, "NumericalRadial")

.def(py::init<>())

.def(

"build",

[](NumericalRadial& self,

const int l,

const bool for_r_space,

const int ngrid,

py::array_t<double> grid,

py::array_t<double> value,

const int p = 0,

const int izeta = 0,

const std::string symbol = "",

const int itype,

const bool init_sbt = true) {

check_1d_array(grid, "grid");

check_1d_array(value, "value");

check_same_size(grid, value, "grid", "value");

self.build(l,

for_r_space,

static_cast<int>(grid.size()),

get_array_ptr(grid),

get_array_ptr(value),

izeta,

symbol,

itype,

init_sbt);

"l"_a,

"for_r_space"_a,

"ngrid"_a,

"grid"_a,

"value"_a,

"p"_a = 0,

"izeta"_a = 0,

"symbol"_a = "",

"itype"_a = 0,

"init_sbt"_a = true)

// leave set_transformer for future since no wrapper for Transformer yet

.def(

"set_grid",

[](NumericalRadial& self,

const bool for_r_space,

const int ngrid,

py::array_t<double> grid,

const char mode) {

check_1d_array(grid, "grid");

self.set_grid(for_r_space, ngrid, get_array_ptr(grid), mode);

"for_r_space"_a,

"ngrid"_a,

"grid"_a,

"mode"_a = 'i')

.def("set_uniform_grid",

&NumericalRadial::set_uniform_grid,

"for_r_space"_a,

"ngrid"_a,

"cutoff"_a,

"mode"_a = 'i',

"enable_fft"_a = false)

.def(

"set_value",

[](NumericalRadial& self, const bool for_r_space, py::array_t<double> value, const int p) {

check_1d_array(value, "value");

self.set_value(for_r_space, get_array_ptr(value), p);

"for_r_space"_a,

"value"_a,

"p"_a)

.def("wipe", &NumericalRadial::wipe, "r_space"_a = true, "k_space"_a = true)

.def(

"radtab",

[](NumericalRadial& self,

const char op,

NumericalRadial& ket,

const int l,

py::array_t<double> table,

const int nr_tab,

const double rmax_tab,

const bool deriv) {

check_1d_array(table, "table");

self.radtab(op, ket, l, get_array_ptr(table), nr_tab, rmax_tab, deriv);

"op"_a,

"ket"_a,

"l"_a,

"table"_a,

"nr_tab"_a,

"rmax_tab"_a,

"deriv"_a = false)

.def("normalize", &NumericalRadial::normalize, "for_r_space"_a = true)

// Getters

.def_property_readonly("symbol", &NumericalRadial::symbol)

.def_property_readonly("itype", &NumericalRadial::itype)

.def_property_readonly("izeta", &NumericalRadial::izeta)

.def_property_readonly("l", &NumericalRadial::l)

.def_property_readonly("nr", &NumericalRadial::nr)

.def_property_readonly("nk", &NumericalRadial::nk)

.def_property_readonly("rcut", &NumericalRadial::rcut)

.def_property_readonly("kcut", &NumericalRadial::kcut)

.def_property_readonly("rgrid",

[](NumericalRadial& self) {

return numpy_from_ptr_copy(self.rgrid(), static_cast<size_t>(self.nr()));

})

.def_property_readonly("kgrid",

[](NumericalRadial& self) {

return numpy_from_ptr_copy(self.kgrid(), static_cast<size_t>(self.nk()));

})

.def_property_readonly("rvalue",

[](NumericalRadial& self) {

return numpy_from_ptr_copy(self.rvalue(), static_cast<size_t>(self.nr()));

})

.def_property_readonly("kvalue",

[](NumericalRadial& self) {

return numpy_from_ptr_copy(self.kvalue(), static_cast<size_t>(self.nk()));

})

.def_property_readonly("pr", &NumericalRadial::pr)

.def_property_readonly("pk", &NumericalRadial::pk)

.def_property_readonly("is_fft_compliant", overload_cast_<>()(&NumericalRadial::is_fft_compliant, py::const_));

}

abacus-develop/python/pyabacus/src/py_numerical_radial.cpp at develop · A-006/abacus-develop · GitHub

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