Gustavo Aroeira
Gustavo Aroeira
Currently, integrals are obtained from an integral helper object by using a dictionary-like call ``` ints["S"] ``` which involves the `getindex` function. I don't love the current system because it...
According to Julia documentation, it is best to [avoid fields with abstract containers.](https://docs.julialang.org/en/v1/manual/performance-tips/#Type-declarations) This is exactly what we do with our orbital structures: ``` struct RHFOrbitals
We have the feature of allowing the usage of an old `RHF` object as an initial guess to another `RHF` (e.g. small basis to larger basis or different geometries). It...
It is pointless since a `BasisSet` is mandatory and it contains `molecule` already. Moreover, it can be a source of bugs. Currently (v0.3.0). Fermi will ignore molecule inputs given directly...
Highly desired features that we must implement asap. This would be the easiest type of gradients since it is independent on the method. - Serial - Parallel For the serial...
Adding spin contamination metric (perhaps even as field of `UHF`) would be great. We might want that to always be displayed at the end.
The major change since 0.4.0 includes dropping `TBLIS` as a dependency.
Is there a way to control the number of threads? If not, could we add something like ``` function set_num_threads(n) tblis_set_num_threads = dlsym(BliContractor.dll_obj, :tblis_set_num_threads) ccall(tblis_set_num_threads, Cvoid, (Cuint,), n) end ```