Matrices?

[beomseok-kang]

Hello, thanks for the wonderful work.

I wonder if printing matrices, especially the Fock, the coefficient matrices, the overlap matrix, the density matrix, and the core Hamiltonian matrix will be possible in AO-basis.

[thfroitzheim]

Thank you for your interest!

We will have this functionality once the tblite implementation is finished (hopefully at the end of this or beginning of next year). We don't want to do it right here, since we have changed parts relative to the paper in the meantime, which affect the actual integrals.