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Because Redfield tensor HAS TO be calculated in the excitonic basis, and the Hamiltonian HAS TO be submitted in the local basis, we end up with unnecessary transformations of the whole tensor right after its creation. This has to be circumvented! Suggestion is to implement basis management context managers which KNOW about excitonic and diabatic basis and avoid unnecessary transformation enforce by the fact that current basis context managers blindly transform when basis is changed.
The text was updated successfully, but these errors were encountered:
Method unprotect_basis() is present, but does not work.
tmancal74
changed the title
Basis control on Relaxation tensor requires some more elaboration. Currently, there are two many basis changes enforced!
Basis control on Relaxation tensor requires some more elaboration. Currently, there are too many basis changes enforced!
Oct 13, 2016
Because Redfield tensor HAS TO be calculated in the excitonic basis, and the Hamiltonian HAS TO be submitted in the local basis, we end up with unnecessary transformations of the whole tensor right after its creation. This has to be circumvented! Suggestion is to implement basis management context managers which KNOW about excitonic and diabatic basis and avoid unnecessary transformation enforce by the fact that current basis context managers blindly transform when basis is changed.
The text was updated successfully, but these errors were encountered: