-lmo prints now list of basic atoms #831
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Albkat
reviewed
Jul 20, 2023
src/local.f90
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| @@ -321,10 +321,18 @@ subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,r | |||
| call lmotype(nat,at,xyz,ecent(i,1),ecent(i,2),ecent(i,3), & | |||
| & imem(1),imem(2),xcen(i),.true.,pithr,jdum) | |||
| endif | |||
| if(set%pr_local) write(*,'(i5,1x,a5,2f7.2,3f10.5,12(i5,a2,'':'',f6.2))') & | |||
| if(set%pr_local) then | |||
| write(*,'(i5,1x,a5,2f7.2,3f10.5,12(i5,a2,'':'',f6.2))') & | |||
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As I understood, your main concern was that xtb-output is hard for parsing.
what if add some spacing between corresponding characters?
Suggested change
| write(*,'(i5,1x,a5,2f7.2,3f10.5,12(i5,a2,'':'',f6.2))') & | |
| write(*,'(i5,1x,a5,2f7.2,3f10.5,12(i5,2x,a2,'':'',f6.2))') & |
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Good suggestion, I have changed the output and removed the extra file.
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: gorges <58849467+gorges97@users.noreply.github.com> Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
changed formatting of -lmo calculation output for better parsing
MtoLStoN
approved these changes
Aug 1, 2023
marcelmbn
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to marcelmbn/xtb
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this pull request
Aug 15, 2023
* changed formatting of -lmo calculation output for better parsing Signed-off-by: gorges <58849467+gorges97@users.noreply.github.com> Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: gorges <58849467+gorges97@users.noreply.github.com> Co-authored-by: albert <92109627+Albkat@users.noreply.github.com>
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The "basicatoms" list can be better parsed than the default printout and can be used in workflows, where basic reaction sides are important.