Struct PyMultiDeterminantsComplex

pub struct PyMultiDeterminantsComplex { /* private fields */ }

Python-exposed structure to marshall complex multi-determinant information between Rust and Python.

Implementations

impl PyMultiDeterminantsComplex

pub fn new( basis: Vec<PySlaterDeterminantComplex>, coefficients: Bound<'_, PyArray2<Complex<f64>>>, energies: Bound<'_, PyArray1<Complex<f64>>>, density_matrices: Option<Vec<Bound<'_, PyArray2<Complex<f64>>>>>, threshold: f64, ) -> Self

Constructs a set of complex Python-exposed multi-determinants.

Arguments

• basis - The basis of Slater determinants in which the multi-determinantal states are expressed.
• coefficients - The coefficients for the multi-determinantal states in the specified basis. Each column of the coefficient matrix contains the coefficients for one state.
• energies - The energies of the multi-determinantal states.
• density_matrices - The optional density matrices of the multi-determinantal states.
• threshold - The threshold for comparisons.

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

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

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

pub fn complex_symmetric<'py>(&self, _py: Python<'py>) -> PyResult<bool>

Boolean indicating whether inner products involving these multi-determinantal states are complex-symmetric.

pub fn state_coefficients<'py>( &self, py: Python<'py>, state_index: usize, ) -> PyResult<Bound<'py, PyArray1<Complex<f64>>>>

Returns the coefficients for a particular state.

pub fn state_energy<'py>( &self, _py: Python<'py>, state_index: usize, ) -> PyResult<Complex<f64>>

Returns the energy for a particular state.

pub fn state_density_matrix<'py>( &self, py: Python<'py>, state_index: usize, ) -> PyResult<Bound<'py, PyArray2<Complex<f64>>>>

Returns the density matrix for a particular state.

impl PyMultiDeterminantsComplex

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

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

Extracts the information in the PyMultiDeterminantsComplex structure into QSym2’s native MultiDeterminant 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 A vector of MultiDeterminant structures, one for each multi-determinantal state contained in the Python version.

Errors

Errors if the MultiDeterminant structures fail to build.

Trait Implementations

impl Clone for PyMultiDeterminantsComplex

fn clone(&self) -> PyMultiDeterminantsComplex

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl<'py> IntoPyObject<'py> for PyMultiDeterminantsComplex

type Target = PyMultiDeterminantsComplex

The Python output type

type Output = Bound<'py, <PyMultiDeterminantsComplex 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 PyMultiDeterminantsComplex

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for PyMultiDeterminantsComplex

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 complex multi-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<PyMultiDeterminantsComplex>

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 PyMultiDeterminantsComplex

const TEXT_SIGNATURE: &'static str = "(basis, coefficients, energies, density_matrices, threshold)"

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

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

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 PyMultiDeterminantsComplex

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

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

impl PyMethods<PyMultiDeterminantsComplex> for PyClassImplCollector<PyMultiDeterminantsComplex>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PyMultiDeterminantsComplex

const NAME: &'static str = "PyMultiDeterminantsComplex"

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 PyMultiDeterminantsComplex