[x] assign appropriate α and β values based on Rauk's atom types (attached, page 94).
[x] compute appropriate α and β values using distance/overlap.
UPD:
Based on the previous discussion with @giovanni-br we can refactor the existing pull-request
Specifically we can localize the implemented functionality into the new module "Rauk":
In the module itself:
- [ ] 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
We need to be able to
[x] compute appropriate α and β values using distance/overlap.
UPD:
Based on the previous discussion with @giovanni-br we can refactor the existing pull-request Specifically we can localize the implemented functionality into the new module "Rauk": In the module itself:
Mulliken-1949-Formulas-and-numerical-tables-for-o.pdf simple-hckel-molecular-orbital-theory.pdf