Dear Toshiharu: The ILDOS sums the squared moduli of all the molecular orbitals in a given energy range. px, py, and pz are degenerate, and their square modulus spherically symmetric (can you see why?) … Can you now draw the conclusions yourself? Stefano
___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 18 Dec 2024, at 03:56, Toshiharu Higuchi via users > <[email protected]> wrote: > > Dear QE Users > I have a question about the difference between ILDOS and |psi|^2. > When I calculated the ILDOS (plot_num=10) and |psi|^2 (plot_num =7) of a > hydrogen atom, the patterns were different. > In the case of |psi|^2, 1s orbital → spherical, 2p orbital → 2-lobes, and > 3d orbital → 4-lobes were obtained. > However, in the case of ILDOS, all patterns were spherical. > According to the literature, ILDOS can be calculated from |psi|^2 and > Dirac's delta function. > Even if |psi|^2 is a pattern other than spherical, ILDOS will be spherical. > I don't understand the reason for this. > Please tell me, > (1) In Quantum-ESPRESSO, are ILDOS and |psi|^2 calculated in separate > processes? Or is |psi|^2 calculated first and then ILDOS is calculated using > this value? > (2) Does Dirac's delta function have any effect? > > Best regards, > Toshiharu Higuchi > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
