[QE-users] Computing inner products involving orbitals

[Andrew Xu]

Hi users,

I would like to compute < \psi_n | U^\dagger H U | \psi_m>, where H is the
KS Hamiltonian, \psi_n, \psi_m are the KS orbitals, and U is some unitary
operator, by modifying the source code (not done separately through a
separate Python script, for example), and wanted to ask for some advice. I
think I can get the \psi_n, \psi_m in reciprocal space, but am not sure how
to get the bra-ket.

Best regards,
Andrew
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