Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add derivation for binom_factor #120

Open
hatemhelal opened this issue Oct 9, 2023 · 0 comments · May be fixed by #124
Open

Add derivation for binom_factor #120

hatemhelal opened this issue Oct 9, 2023 · 0 comments · May be fixed by #124
Assignees
@hatemhelal

Comments

@hatemhelal
Copy link
Contributor

hatemhelal commented Oct 9, 2023 •
edited
Loading

The linked reference in the binom_factor documentation string is not widely accessible. This particular result should be derived in a notebook to make the implementation easier to follow.

see:

pyscf-ipu/pyscf_ipu/experimental/special.py

Lines 99 to 105 in 023e114

def binom_factor(i: int, j: int, a: float, b: float, lmax: int = LMAX) -> FloatN:
"""
Eq. 15 from Augspurger JD, Dykstra CE. General quantum mechanical operators. An
open-ended approach for one-electron integrals with Gaussian bases. Journal of
computational chemistry. 1990 Jan;11(1):105-11.
<https://doi.org/10.1002/jcc.540110113>
"""

@hatemhelal hatemhelal self-assigned this Oct 9, 2023
@hatemhelal hatemhelal linked a pull request Oct 11, 2023 that will close this issue
Expanded derivations in gto_integrals notebook #124
Open
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@hatemhelal hatemhelal

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Expanded derivations in gto_integrals notebook graphcore-research/pyscf-ipu
1 participant
@hatemhelal