CamCASP/ToDo/Memory

CamCASP => ToDo => Memory

Memory

What are the large objects in the code and what do we do about them?

1. Non-DF Hessians: o^2 v^2
2. TAO, TMO, D: M N(N+1)/2

I used to think that it was the Hessians that limited us, but this is not true. The objects of size M N(N+1)/2 are larger for large problems.

For pyridine daTZ basis:

1. Hessians (size of each of the 10): 878 MB
2. TAO, TMO, D (each of these): 1833 MB

See the problem? With density-fitting, the Hessians become about 22 MB in size. This is negligible. But, the TAO, TMO, and D objects remain as large. Something must be done! And quickly!!!