ModelHamiltonian
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theochem
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
I've cerated a module called `rauk`, that can compute the one_body matrix based on the rauk table and in the Wolfsberrg-Helmholz approximation. The majority part of the code is based...
We need to be able to - [ ] parse atom types - [ ] assign appropriate α and β values based on Rauk's atom types (attached, page 94). -...
This pull request implements the necessary functionalities to solve the #2 Issue. @gabrielasd @PaulWAyers
## Description Improve API and tests and code utilities of the existing Model Hamiltonian package. ## :books: Package Description and Impact In many cases, the true many-electron Hamiltonian is intractable...
Fixe #69 I've referenced QC-dev's coding guideline and mentioned installing pre-commit in the README.md
FIxes #54 As suggested by PhD @msricher : > These functions, which do not use self or reference the parent object, should probably be free functions in utils, and then...
https://github.com/theochem/ModelHamiltonian/blob/4d5d164477d02044cb113a00b948705773b64247/moha/api.py#L66 These functions, which do not use `self` or reference the parent object, should probably be free functions in `utils`, and then added to `__init__.py`.
