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mfgu avatar mfgu commented on August 10, 2024

the doc does need a major rework. unfortunately it might take a while.
just in case you need this specific piece, the 10 columns for a bound orbital in the WaveFuncTable output:
idx, r, vr, ur, p, q, pr, qr, ph, qh

idx, radial grid index
r, radius
v+u is the potential used to generate the one-electron radial wave functions.
p, q, the large and small components of the radial wave function.
pr, qr, the large and small components of the radial wavefunction, for a potential excluding the vaccum polarization terms.
ph, qh, the large and small components of the radial wave function for the hydrogen-like ion with finite nucleus size.
pr/qr, ph/qh are used for screened self energy estimation.

from fac.

jazspid avatar jazspid commented on August 10, 2024

The radius is in atomic unit, is that true?

from fac.

mfgu avatar mfgu commented on August 10, 2024

from fac.

Kneec-Ap avatar Kneec-Ap commented on August 10, 2024

Hello,

I have a question regarding the bound and continuum wavefunctions.
Are these wavefunctions calculated for a particular fac.Config(' ') states?
In brief, will these wavefunctions depends from the electronic configuration?

Thanks.

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