Is your feature request related to a problem? Please describe.
OPI currently has getters for some of the integrals available from ORCA such as get_int_hcore, get_int_overlap however it lacks similar getters for some of the other integrals, such as HMO, T and V as well as two electron integrals, which presumably could also be exposed to the user similarly.
Describe the solution you'd like
Additional getters in src/opi/output/core.py for other 1 electron integrals and 2 electron integrals, in a similar format to the existing getters.
Describe alternatives you've considered
As an alternative it is possible to directly extract this information from the GBW JSON data, however this negates the nice and safe getters introduced in OPI.
Additional context
I'm not sure if there is a particular reason why these other integrals might not be implemented yet, but if it is simply a matter of not having gotten round to it quite yet, I would also be happy to make a PR following in the form of the other getters, which you can then tweak as you find suitable.
Thanks for your time!
Is your feature request related to a problem? Please describe.
OPI currently has getters for some of the integrals available from ORCA such as
get_int_hcore,get_int_overlaphowever it lacks similar getters for some of the other integrals, such asHMO,TandVas well as two electron integrals, which presumably could also be exposed to the user similarly.Describe the solution you'd like
Additional getters in
src/opi/output/core.pyfor other 1 electron integrals and 2 electron integrals, in a similar format to the existing getters.Describe alternatives you've considered
As an alternative it is possible to directly extract this information from the GBW JSON data, however this negates the nice and safe getters introduced in OPI.
Additional context
I'm not sure if there is a particular reason why these other integrals might not be implemented yet, but if it is simply a matter of not having gotten round to it quite yet, I would also be happy to make a PR following in the form of the other getters, which you can then tweak as you find suitable.
Thanks for your time!