Toru Shiozaki
Toru Shiozaki
Agreed, I will provide the draft on the diagonal and diagonal coulomb shortly for the former.
Let me cc @klgunst and @awhite862
It is a SSO hamiltonian. The dimensions of the arrays have to be (norb\*2, norb\*2) and (norb\*2, norb\*2, norb\*2, norb\*2). I believe that h1a and h1b should be (:norb, :norb)...
I believe that fqe.get_restricted_hamiltonian assumes that the input tensors are spin-free form (i.e., spatial -- in this case (2,2) and (2,2,2,2) size). It appears that you are passing (4,4) and...
Regarding the first point, I will include the docstring update in the next commit to clarify that what's expected is a Hamiltonian tensor in a spin-free form. Regarding the second,...
Thank you, this example is helpful! To summarize the situation for others: there seems some inconsistency in the conversion process of numpy.ndarray->InteractionOperator->FermionOperator->SparseHamiltonian, and I have observed in the initial reply...
It's not clear to me if this function should return make_tensor or make_rwtensor. Maybe better to remove it.
See above. I will measure the timing more accurately.
the BTAS code I am talking about is the following, which does not seem to be written for efficiency. The timing follows (takes a lot as it needs to recompile...
Code in BAGEL - I am talking about the loop in the middle (again, timing follows) ``` for (int n = 0; n != nloop; ++n) { // take care...