You can find an example of how H|psi> is done (and the subroutines you
have to call before to be sure that everything is in place) in
PP/src/pw2wannier90.f90
I would recommend you compute just <psi_j|H|psi_i> to begin with, and
verify that it is \epsilon_i \delta_ij
On 07/10/2020 09:15, Matteo Cococcioni wrote:
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
<andrewacco...@gmail.com <mailto:andrewacco...@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.cococci...@unipv.it <mailto:lucio.andre...@unipv.it>
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Lorenzo Paulatto - Paris
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