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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Integrate rauk table and with the previous version of the code #115

Closed giovanni-br closed 5 months ago

giovanni-br commented 6 months ago

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 in the @AnfegoB contribuition.

RichRick1 commented 6 months ago

for the API, we can do it like this (for now):

  1. If $\alpha, \beta$ are provided, than all diagonals for 1 body term has to be $\alpha$ , and all adjacent sites should have $\beta$ in 1 body term.
  2. If atom_dictionary is given by user, no need to parse json file
  3. If bond_dictionary is given by user, no need to parse json file for the Pariser_Parr dictionary