theochem / ModelHamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
https://modelh.qcdevs.org
GNU Lesser General Public License v3.0
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Huckel Parameters #2

Open PaulWAyers opened 3 years ago

PaulWAyers commented 3 years ago

We need to be able to

- [ ] data-related array should be moved into the separate file(s). Json can be a good file format especially, that it's a part of standard python library.
- [ ] move function [`assign_Huckel_parameters`](https://github.com/AnfegoB/ModelHamiltonian/blob/fcd5daa2cde640701d0b6bd02f7527ba097a1908/moha/api.py#L75) to a separate file `Rauk.py`. Input should be list of tuples and the output are atom and bond dictionaries (we may change this later)
- [ ] If in the tuple (e.g [("C1", "N2", 1.5)]) the third parameter is float, then we should build one body term using the Pariser-Parr atomic dictionary. The functionality should be stored at `PariserParr.py` file

Mulliken-1949-Formulas-and-numerical-tables-for-o.pdf simple-hckel-molecular-orbital-theory.pdf

RichRick1 commented 2 months ago

@giovanni-br the good starting point can be pull-request from last year applicant