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qcscine / qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
BSD 3-Clause "New" or "Revised" License
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Empty transition 1 particle density matrix #24

Open i-gianni opened 4 months ago

i-gianni commented 4 months ago

Hello,

I am trying to evaluate transition_oneptdm between a totalsymmetric ground state and an excited state of different symmetry, but dmrg_meas outputs a matrix full of zeros. If the excited state is totalsymmetric then then matrix is filled.

The excited states were obtained using the ortho_states keyword, aside for the lowest ones of each irreducible representation (should be naturally orthogonal, are they?)

Do you suggest that this is this related to a problem in my input or this is just not supported by the current release?

Thank you in advance for your answer,

I.gianni

weymutht commented 4 months ago

I'm not entirely sure, but I think this is not supported by the current release.