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Nexus: extend angular channels up to l_max=21 #4148

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merged 2 commits into from
Aug 5, 2022

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jtkrogel
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@jtkrogel jtkrogel commented Aug 3, 2022

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?

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Workstation

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

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@prckent prckent left a comment

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LGTM

Will need non ORNL approval to merge.

@ye-luo
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ye-luo commented Aug 4, 2022

Test this please

@ye-luo ye-luo enabled auto-merge August 4, 2022 22:09
@ye-luo ye-luo merged commit d029f1f into QMCPACK:develop Aug 5, 2022
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3 participants