Struct PySlaterDeterminantComplex Copy item path

impl PySlaterDeterminantComplex

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

Constructs a complex 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 complex 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 complex molecular orbital energies.
energy - The optional complex 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<Complex<f64>>>>>

The complex coefficients for the molecular orbitals of this determinant.

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

The complex molecular orbital energies, if any.

impl PySlaterDeterminantComplex

pub fn to_qsym2<'b, 'a: 'b, SC>( &'b self, baos: &[&'a BasisAngularOrder<'_>], mol: &'a Molecule, ) -> Result<SlaterDeterminant<'b, Complex<f64>, SC>, Error>
where SC: StructureConstraint + Clone + Display + TryFrom<PyStructureConstraint, Error = Error>,

Extracts the information in the PySlaterDeterminantComplex 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

Trait Implementations§

impl Clone for PySlaterDeterminantComplex

fn clone(&self) -> PySlaterDeterminantComplex

Returns a duplicate of the value. Read more

1.0.0 · Source§

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

Performs copy-assignment from source. Read more

impl<'py> IntoPyObject<'py> for PySlaterDeterminantComplex

type Target = PySlaterDeterminantComplex

The Python output type

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

The smart pointer type to use. Read more

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 PySlaterDeterminantComplex

type Frozen = False

Whether the pyclass is frozen. Read more

impl PyClassImpl for PySlaterDeterminantComplex

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 = /// Python-exposed structure to marshall complex Slater determinant information between Rust and Python.

Docstring for the class provided on the struct or enum. Read more

const DOC: &'static CStr

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

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<PySlaterDeterminantComplex>

This handles following two situations: Read more

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.

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 PySlaterDeterminantComplex

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

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 PySlaterDeterminantComplex

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

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

impl PyMethods<PySlaterDeterminantComplex> for PyClassImplCollector<PySlaterDeterminantComplex>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PySlaterDeterminantComplex

const NAME: &'static str = "PySlaterDeterminantComplex"

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.

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Returns the safe abstraction over the type object.

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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 PySlaterDeterminantComplex

Auto Trait Implementations§

impl Freeze for PySlaterDeterminantComplex

impl RefUnwindSafe for PySlaterDeterminantComplex

impl Send for PySlaterDeterminantComplex

impl Sync for PySlaterDeterminantComplex

impl Unpin for PySlaterDeterminantComplex

impl UnwindSafe for PySlaterDeterminantComplex

Blanket Implementations§

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