Nexus: extend angular channels up to l_max=21 #4148
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prckent
approved these changes
Aug 4, 2022
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Test this please |
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Proposed changes
Previously the maximum angular channels known for pseudpotentials were: s,p,d,f,g,h,i
Extend this to the full set of 21 conventional single-lettered azimuthal quantum numbers: s,p,d,f,g,h,i,k,l,m,n,o,q,r,t,u,v,w,x,y,z
This avoids array bounds errors for potentials with a very large number of channels.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Workstation
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