[QE-users] What is the difference between ILDOS and |psi|^2?

toshi1higu at docomo.ne.jp toshi1higu at docomo.ne.jp
Wed Dec 18 03:55:33 CET 2024


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



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