gkc1000
gkc1000
Core potentials as well?
Bing: can you put this on pyscf/pyscf? I'd like to open assign this as feature request.
For computational efficiency the code uses the singlet embedding strategy to treat nonsinglet states with SU2 as described in Sharma and Chan. Additional fictitious spins are added so that the...
The DMRG code is (by default) spin adapted. To do the triplet state, you can take the restricted integrals and set the spin=1 in the Block input. On Fri, Dec...
@sivkov are you running Block via pyscf? [as per the last reply] On Thu, Dec 10, 2020 at 7:01 PM hczhai wrote: > (1) It looks like to run Block...
Re: contract. In our discussion the other day, my understanding is that TensorBase refers to a general slice (previously a TensorView, and not necessarily contiguous) and Tensor is derived from...
Yes, slices can be contiguous. This is why I suggest that slices (i.e. TensorBases?) should have a runtime function/property that detects contiguousness. This adds overhead during construction but is probably...
I think TensorExpressions should be something outside of our "standard". In the case of complex conjugation, passing as an argument seems fine. One can always build a more expressive layer...
It looks like it is building a Hamiltonian with a general 8 fermion interaction (but here defined only with one non zero element). Sent from Gmail Mobile On Sun, Nov...