Long-range quantum computing (WF) in short-range DFT embedding#2924
Long-range quantum computing (WF) in short-range DFT embedding#2924juerghutter merged 2 commits intocp2k:masterfrom
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It would be great to have an integration test for qiskit-nature. Maybe you could draft something akin to test_i-pi.sh or share an example input? |
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This PR introduced a compilation issue. The moduel hdf5_wrapper has to check for |
Yes, I can do that. I have another repo with many test examples and I can easily pull one or a few of them out. |
You are right, I somehow completely forgot about hdf5_wrapper |
Actually, I first have to discuss with @mrossinek on how to do this, so it might take a few days before we have something similar in place. |
This PR revamps the active space module and implements an embedding approach based on range-separated DFT.
An active space Hamiltonian describing a few electrons in a few orbitals embedded in the field of all remaining electrons is solved iteratively with external software.
The current implementation is interfaced to qiskit-nature, which enables the solution of the active space problem on classical and quantum hardware alike.