[QE-users] Computing inner products involving orbitals

[Matteo Cococcioni]

Dear Andrew,

I would first compute | \psi'_l > = U_lm | \psi_m> using some linear
algebra routine (as done in the code in many places by summing over plane
waves), then compute
H |\psi'_l > (e.g., using h_psi.f90), finally the product with < \psi'_n |.
HTH

Matteo


Il giorno mer 7 ott 2020 alle ore 04:27 Andrew Xu <andrewaccount at gmail.com>
ha scritto:

> 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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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
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