Skip to content

Support Weight Matrices #202

@PaulWAyers

Description

@PaulWAyers

Currently, we allow weights for each dimension, and then use a (diagonal) weight matrix. In some applications in quantum mechanics, it would be useful to have a positive semidefinite weight matrix (which would be symmetric in all cases I can imagine). The idea would be to let the user pass a vector (then construct a diagonal weight matrix) or a matrix (then use the matrix).

In the cases I'm thinking about, the weight matrix would be the atomic-orbital overlap matrix or the one-electron reduced density matrix.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions