Structs§
- Canonical
Orthogonalisation Result - Structure containing the results of the Löwdin canonical orthogonalisation.
- Lowdin
Paired Coefficients - Structure containing Löwdin-paired coefficients, the corresponding Löwdin overlaps, and the indices of the zero overlaps.
- Lowdin
Paired Coefficients Builder - Builder for
LowdinPairedCoefficients.
Enums§
- Lowdin
Paired Coefficients Builder Error - Error type for LowdinPairedCoefficientsBuilder
Traits§
- Canonical
Orthogonalisable - Trait for Löwdin canonical orthogonalisation of a square matrix.
Functions§
- calc_
lowdin_ pairing - Performs Löwdin pairing on two coefficient matrices $
^{w}\mathbf{C}$ and $^{x}\mathbf{C}$. - calc_
o0_ matrix_ element - Calculates the matrix element of a zero-particle operator between two Löwdin-paired determinants.
- calc_
o1_ matrix_ element - Calculates the matrix element of a one-particle operator between two Löwdin-paired determinants.
- calc_
o2_ matrix_ element - Calculates the matrix element of a two-particle operator between two Löwdin-paired determinants.
- complex_
modified_ gram_ schmidt - Performs modified Gram–Schmidt orthonormalisation on a set of column vectors in a matrix with respect to the complex-symmetric or Hermitian dot product.