theochem/ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
PythonLGPL-3.0
Issues
- 14
GSoC 2024: API and interface improvement
#67 opened by RichRick1 - 5
- 7
Testing Rauk part
#133 opened by RichRick1 - 4
Introduce distance matrix
#135 opened by RichRick1 - 1
Build gamma from PariserParr module
#136 opened by RichRick1 - 4
t-J-U-V model
#130 opened by RichRick1 - 5
Pariser-Parr dictionary
#116 opened by RichRick1 - 2
Huckel Parameters
#2 opened by PaulWAyers - 5
Activate pre-commit on GitHub
#124 opened by tovrstra - 1
CleanUp Rauk module
#117 opened by RichRick1 - 4
Fill out setup.py to release on pip
#55 opened by msricher - 2
Command line support
#83 opened by RichRick1 - 0
- 0
Chat GPT support
#78 opened by RichRick1 - 2
- 1
make a tutorial on using ChatGPT
#82 opened by RichRick1 - 4
Add triqs support
#89 opened by RichRick1 - 0
Spin-based hamiltonian
#86 opened by RichRick1 - 0
Saving hamiltonians to as npz files
#80 opened by RichRick1 - 1
- 0
conversion to spatial orbitals
#75 opened by RichRick1 - 0
Converting symmetry
#25 opened by RichRick1 - 3
Set github pages to display the sphinx-doc
#53 opened by msricher - 3
Testing Problems
#15 opened by RichRick1 - 4
What types of output should be supported?
#9 opened by PaulWAyers - 0
- 5
API comments
#13 opened by msricher - 0
Huckel Hamiltonian
#4 opened by PaulWAyers - 2
PPPHamiltonian
#7 opened by gharib85 - 1
Hubbard Hamiltonian
#8 opened by RichRick1 - 3
Converting basis
#22 opened by RichRick1 - 3
Two body integral
#31 opened by RichRick1 - 0
Saving sparse matrices
#41 opened by RichRick1