You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Stijn has suggested we add access to properties of the basis functions (ie exponent, center, normalization, angular momentum(?), etc) by index. So for example, the properties of the [5,2] element of the overlap matrix. Right now, you can infer what they are if you know how the subshell, the basis ordering, and the attributes of GBasis are implemented. It's a lot of internal algorithmic knowledge that I also think we shouldn't be expecting casual users to know.
This should be implemented as python utils I think. It should be fairly easy to do as well, possibly a good intro project into GBasis.
The text was updated successfully, but these errors were encountered:
Stijn has suggested we add access to properties of the basis functions (ie exponent, center, normalization, angular momentum(?), etc) by index. So for example, the properties of the [5,2] element of the overlap matrix. Right now, you can infer what they are if you know how the subshell, the basis ordering, and the attributes of GBasis are implemented. It's a lot of internal algorithmic knowledge that I also think we shouldn't be expecting casual users to know.
This should be implemented as python utils I think. It should be fairly easy to do as well, possibly a good intro project into GBasis.
The text was updated successfully, but these errors were encountered: