Struct PySlaterDeterminantReal

pub struct PySlaterDeterminantReal { /* private fields */ }

Python-exposed structure to marshall real Slater determinant information between Rust and Python.

Implementations

impl PySlaterDeterminantReal

pub fn new( structure_constraint: PyStructureConstraint, complex_symmetric: bool, coefficients: Vec<Bound<'_, PyArray2<f64>>>, occupations: Vec<Bound<'_, PyArray1<f64>>>, threshold: f64, mo_energies: Option<Vec<Bound<'_, PyArray1<f64>>>>, energy: Option<f64>, ) -> Self

Constructs a real Python-exposed Slater determinant.

Arguments

• structure_constraint - The structure constraint applied to the coefficients of the determinant.
• complex_symmetric - A boolean indicating if inner products involving this determinant are complex-symmetric.
• coefficients - The real coefficients for the molecular orbitals of this determinant.
• occupations - The occupation patterns for the molecular orbitals.
• threshold - The threshold for comparisons.
• mo_energies - The optional real molecular orbital energies.
• energy - The optional real determinantal energy.

pub fn occupations<'py>( &self, py: Python<'py>, ) -> PyResult<Vec<Bound<'py, PyArray1<f64>>>>

The occupation patterns for the molecular orbitals.

pub fn coefficients<'py>( &self, py: Python<'py>, ) -> PyResult<Vec<Bound<'py, PyArray2<f64>>>>

The real coefficients for the molecular orbitals of this determinant.

pub fn mo_energies<'py>( &self, py: Python<'py>, ) -> PyResult<Option<Vec<Bound<'py, PyArray1<f64>>>>>

The real molecular orbital energies, if any.

impl PySlaterDeterminantReal

pub fn to_qsym2<'b, 'a: 'b, SC>( &'b self, baos: &[&'a BasisAngularOrder<'_>], mol: &'a Molecule, ) -> Result<SlaterDeterminant<'b, f64, SC>, Error>

where SC: StructureConstraint + Clone + Display + TryFrom<PyStructureConstraint, Error = Error>,

Extracts the information in the PySlaterDeterminantReal structure into QSym2’s native SlaterDeterminant structure.

Arguments

• baos - The BasisAngularOrders for the basis set in which the Slater determinant is given, one for each explicit component per coefficient matrix.
• mol - The molecule with which the Slater determinant is associated.

Returns

The SlaterDeterminant structure with the same information.

Errors

Errors if the SlaterDeterminant fails to build.

pub fn structure_constraint(&self) -> &PyStructureConstraint

Returns the Python-exposed structure constraint information.

Trait Implementations

impl Clone for PySlaterDeterminantReal

fn clone(&self) -> PySlaterDeterminantReal

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl<'py> IntoPyObject<'py> for PySlaterDeterminantReal

type Target = PySlaterDeterminantReal

The Python output type

type Output = Bound<'py, <PySlaterDeterminantReal 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 PySlaterDeterminantReal

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for PySlaterDeterminantReal

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)]

const RAW_DOC: &'static CStr = c"Python-exposed structure to marshall real Slater determinant information between Rust and\nPython.\x00"

Docstring for the class provided on the struct or enum.

const DOC: &'static CStr

Fully rendered class doc, including the text_signature if a constructor is defined.

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<PySlaterDeterminantReal>

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

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature for PySlaterDeterminantReal

const TEXT_SIGNATURE: &'static str = "(structure_constraint, complex_symmetric, coefficients, occupations, threshold, mo_energies=None, energy=None)"

impl<'a, 'holder, 'py> PyFunctionArgument<'a, 'holder, 'py, false> for &'holder PySlaterDeterminantReal

type Holder = Option<PyClassGuard<'a, PySlaterDeterminantReal>>

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

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

type Holder = Option<PyClassGuardMut<'a, PySlaterDeterminantReal>>

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

impl PyMethods<PySlaterDeterminantReal> for PyClassImplCollector<PySlaterDeterminantReal>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PySlaterDeterminantReal

const NAME: &'static str = "PySlaterDeterminantReal"

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 PySlaterDeterminantReal