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calc_o1_matrix_element

qsym2::target::noci::backend::nonortho

Function calc_o1_matrix_element 

Source 
pub fn calc_o1_matrix_element<T, SC>(
    lowdin_paired_coefficientss: &[LowdinPairedCoefficients<T>],
    o1: &ArrayView2<'_, T>,
    structure_constraint: &SC,
) -> Result<T, Error>
where
    T: ComplexFloat + ScalarOperand + Product,
    SC: StructureConstraint,
Expand description

Calculates the matrix element of a one-particle operator between two Löwdin-paired determinants.

§Arguments

  • lowdin_paired_coefficientss - A sequence of pairs of Löwdin-paired coefficients, one for each subspace determined by the specified structure constraint.
  • o1 - The one-particle operator in the atomic-orbital basis.
  • structure_constraint - The structure constraint governing the coefficients.

§Returns

The one-particle matrix element.