On 24/08/2022 00:16, Phillip Thomas wrote:
So I was wondering if there is a simple piece of code that I can add, perhaps to electrons.f90, which will assemble and print out this information?
short answer: no, there isn't.The energy contributions you are looking for are implicitly computed in routine h_psi, that does exactly what it promises (compute H\psi), but it is not a "simple" piece of code.
Paolo --- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
