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 <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Matteo Cococcioni Department of Physics University of Pavia Via Bassi 6, I-27100 Pavia, Italy tel +39-0382-987485 e-mail [email protected] <[email protected]>
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