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  • Committer: Alberto Garcia
  • Date: 2016-10-13 12:49:05 UTC
  • Revision ID: albertog@icmab.es-20161013124905-i8mcs29ht08lvsie
Fix bug 1625725 in 'nodes' basis-generation option

A bug was introduced in revno 436: the number of nodes and the
principal quantum number was off by one.  It has now been fixed.

Note however that the preferred way to generate basis sets in Siesta
is the default 'split' scheme.

(Thanks to Seungchul Kim for reporting the issue)




        

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C Generate PAO orbitals with increasing number of nodes
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C for the different shells
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                nnodes=izeta+nsm
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                nprin=l+izeta+nsm
 
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                nnodes=izeta+nsm-1
 
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                nprin=l+izeta+nsm-1
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                eorb=0.0d0 
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                call schro_eq(Zval,rofi,vps(1,l),vePAO,s,drdi,
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     .                        nrc,l,a,b,nnodes,nprin,eorb,g)