Struct PyBasisAngularOrder

pub struct PyBasisAngularOrder { /* private fields */ }

Python-exposed structure to marshal basis angular order information between Python and Rust.

Constructor arguments

• basis_atoms - A vector of tuples, each of which provides information for one basis atom in the form (element, basis_shells). Here:

  • element is a string giving the element symbol of the atom, and
  • basis_shells is a vector of tuples, each of which provides information for one basis shell on the atom in the form (angmom, cart, order). Here:
    • angmom is a symbol such as "S" or "P" for the angular momentum of the shell,
    • cart is a boolean indicating if the functions in the shell are Cartesian (true) or pure / solid harmonics (false), and
    • order specifies how the functions in the shell are ordered:
      • if cart is true, order can be None for lexicographic order, or a list of tuples (lx, ly, lz) specifying a custom order for the Cartesian functions where lx, ly, and lz are the $x$-, $y$-, and $z$-exponents, respectively;
      • if cart is false, order can be true for increasing-$m$ order, false for decreasing-$m$ order, or a list of $m$ values for custom order.

  Python type: list[tuple[str, list[tuple[str, bool, Optional[list[tuple[int, int, int]]] | bool | list[int]]]]].

Implementations

impl PyBasisAngularOrder

pub fn to_qsym2<'b, 'a: 'b>( &'b self, mol: &'a Molecule, ) -> Result<BasisAngularOrder<'b>, Error>

Extracts the information in the PyBasisAngularOrder structure into QSym2’s native BasisAngularOrder structure.

Arguments

• mol - The molecule with which the basis set information is associated.

Returns

The BasisAngularOrder structure with the same information.

Errors

Errors if the number of atoms or the atom elements in mol do not match the number of atoms and atom elements in self, or if incorrect shell order types are specified.

Trait Implementations

impl<'py> IntoPyObject<'py> for PyBasisAngularOrder

type Target = PyBasisAngularOrder

The Python output type

type Output = Bound<'py, <PyBasisAngularOrder as IntoPyObject<'py>>::Target>

The smart pointer type to use.

type Error = PyErr

The type returned in the event of a conversion error.

fn into_pyobject( self, py: Python<'py>, ) -> Result<<Self as IntoPyObject<'_>>::Output, <Self as IntoPyObject<'_>>::Error>

Performs the conversion.

impl PyClass for PyBasisAngularOrder

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for PyBasisAngularOrder

const IS_BASETYPE: bool = false

#[pyclass(subclass)]

const IS_SUBCLASS: bool = false

#[pyclass(extends=…)]

const IS_MAPPING: bool = false

#[pyclass(mapping)]

const IS_SEQUENCE: bool = false

#[pyclass(sequence)]

const IS_IMMUTABLE_TYPE: bool = false

#[pyclass(immutable_type)]

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<PyBasisAngularOrder>

This handles following two situations:

type PyClassMutability = <<PyAny as PyClassBaseType>::PyClassMutability as PyClassMutability>::MutableChild

Immutable or mutable

type Dict = PyClassDummySlot

Specify this class has #[pyclass(dict)] or not.

type WeakRef = PyClassDummySlot

Specify this class has #[pyclass(weakref)] or not.

type BaseNativeType = PyAny

The closest native ancestor. This is PyAny by default, and when you declare #[pyclass(extends=PyDict)], it’s PyDict.

fn items_iter() -> PyClassItemsIter

fn doc(py: Python<'_>) -> PyResult<&'static CStr>

Rendered class doc

fn lazy_type_object() -> &'static LazyTypeObject<Self>

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature<PyBasisAngularOrder> for PyClassImplCollector<PyBasisAngularOrder>

fn new_text_signature(self) -> Option<&'static str>

impl<'a, 'py> PyFunctionArgument<'a, 'py, false> for &'a PyBasisAngularOrder

type Holder = Option<PyRef<'py, PyBasisAngularOrder>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'a mut Self::Holder, ) -> PyResult<Self>

impl<'a, 'py> PyFunctionArgument<'a, 'py, false> for &'a mut PyBasisAngularOrder

type Holder = Option<PyRefMut<'py, PyBasisAngularOrder>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'a mut Self::Holder, ) -> PyResult<Self>

impl PyMethods<PyBasisAngularOrder> for PyClassImplCollector<PyBasisAngularOrder>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PyBasisAngularOrder

const NAME: &'static str = "PyBasisAngularOrder"

Class name.

const MODULE: Option<&'static str> = ::core::option::Option::None

Module name, if any.

fn type_object_raw(py: Python<'_>) -> *mut PyTypeObject

Returns the PyTypeObject instance for this type.

fn type_object(py: Python<'_>) -> Bound<'_, PyType>

Returns the safe abstraction over the type object.

fn is_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type or a subclass of this type.

fn is_exact_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type.

impl DerefToPyAny for PyBasisAngularOrder