Replies: 3 comments 15 replies
-
Not in the current infrastructure. What are you planning to do? |
Beta Was this translation helpful? Give feedback.
-
Well there are all kinds of interesting structural analyses that can be done with that information, which is why many programs have some way to print it. Would you be able to suggest a way to get at this information, even if it means digging into the internals? |
Beta Was this translation helpful? Give feedback.
-
main/property.F90 might be a good place to start (it is always called after the last singlepoint and reevaluates the integrals): Lines 135 to 145 in e5c5bef
|
Beta Was this translation helpful? Give feedback.
-
Hi! Is it possible to gain access to any of the intermediate matrices of the calculation like the density matrix, overlap matrix, etc.? Thanks.
Beta Was this translation helpful? Give feedback.
All reactions