Hi!
I’m looking for some way to modify hα and gα when creating the MPO of a molecular hamiltonian with the function molecular_orbital_hamiltoniam, before editing the package.
I’ve looked at the whole repository but I did not find anything.
Fabio.
molecular_orbital_hamiltonian_coefficients outputs a NamedTuple that contains hα and gα.
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I’ve seen this function in the routine defined by the function molecular_orbital_hamiltonian.
If I want to modify molecular_orbital_hamiltonian in such a way the hamiltonian is computed by the function _molecular_orbital_hamiltonian with updated hα and gα that I define by myself, like after cutting come mo (e.g. Frozen Core)?
The code is pretty simple, I think it would be easiest just to copy and paste parts of the code that you want to make use of into a new personal project and modify it as needed. The package is more meant as a proof of principle and testing for various ITensor features like MPO construction and DMRG parallelization, it’s not meant to be a do-it-all chemistry package.