Negative one-body integrals! about fermilib-plugin-psi4 HOT 3 CLOSED

Hi,

Thank you for your feedback and help in improving the code. It's actually okay that the one-body integrals are negative, but I looked into the issue of the overlap matrices and it turned out that was an error in FermiLib that was accidentally loading the one_body_integrals in place of the overlap integrals, because the overlap integrals were never loaded. This is because we made a design decision some time ago to only work with orthonormal basis sets (specifically we load the orbitals in the hartree-fock canonical basis), which means the overlap matrix is always the identity. To reduce confusion and eliminate this problem, we will remove the overlap_integrals field altogether from molecular data. Thanks again!

from fermilib-plugin-psi4.

Thanks Jarrod!

from fermilib-plugin-psi4.

Oh, alright! Thank you!

from fermilib-plugin-psi4.