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flexible-atomic-code / fac

FAC - Flexible Atomic Code by Ming Feng Gu
GNU General Public License v3.0
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Issue of radial wavefunction #688

Open zhaojingyan3 opened 6 months ago

zhaojingyan3 commented 6 months ago

For the radial wavefunction,how should I set the range and value of the radius?

mfgu commented 6 months ago

not sure what you mean. you normally don't need to set these. the default handling is ok for most cases.

zhaojingyan3 commented 6 months ago

For example,I need radial wavefunction about two bound states and integrate them accordingly. I need them to have the same radius value. I don't know if you understand what I mean.

mfgu commented 6 months ago

all wavefunctions share the common radial grid in a single calculation.

zhaojingyan3 commented 6 months ago

I see.But for different bound states,the range of radial values is different.So when integrating them,I have to abandon the extra values. So I want to make their radial value ranges consistent.

mfgu commented 6 months ago

take the smaller grid of the two. wavefunctions are assumed to be 0 beyond the last radial point.