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<div class="">Dear Developers,</div>
<div class=""><br class="">
</div>
<div class="">The recent update to Spectra permitting the calculation of L edges has reintroduced an old character read bug, at least when using the gfortran compiler. The reintroduction has occurred because mygetK.f90 functionality has been replaced by the
rough equivalent in gaunt_mod.f90. The latter is much less cautious about string comparison, and therefore one gets the good old "Could not find the element X in the table of edge energies!” error. This is easily fixed using the legacy solution in mygetK,
as diff’d below. </div>
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<div class="">This has been tested on a 4-core darwin i5 (gfortran 5.2), and a 35000-odd core Cray XC40 with PrgEnv-gnu. I can’t check whether this is a problem for ifort because XSpectra doesn’t run properly when compiled with ifort on our Cray (a separate
issue!).</div>
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<div class="">As an aside, if it was up to me I’d completely cut the edge-energy code. Speaking as someone who does both experiments and theory in this area, the database transitions are essentially useless. Users really should be computing transition energies
directly to take into account relevant chemical shifts between inequivalent absorber sites.</div>
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<div class="">Best regards,</div>
<div class=""><br class="">
</div>
<div class="">Kane</div>
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</div>
<div class="">
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<p class="MsoNormal" style="orphans: 2; widows: 2;"><span lang="EN-US" class=""><font face="Arial" class=""><b class="">Kane O'Donnell</b></font></span><font face="Arial" class=""><span lang="EN-US" class="" style="font-size: 8pt;"><br class="">
</span><span lang="EN-US" class="" style="color: rgb(172, 132, 4);"><span class="" style="font-size: 9px;"><b class="">Postdoctoral Research Fellow | Department of Physics, Astronomy and Medical Radiation Science</b></span><br class="">
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</span><span class="" style="font-size: 9px;"><span lang="EN-US" class=""><b class="">Curtin University</b><br class="">
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--- gaunt_mod_old.f90<span class="Apple-tab-span" style="white-space:pre"> </span>
2015-10-14 21:07:34.000000000 +0800<br class="">
+++ gaunt_mod.f90<span class="Apple-tab-span" style="white-space:pre"> </span>2015-10-14 21:09:42.000000000 +0800<br class="">
@@ -612,19 +612,22 @@<br class="">
seuil('Pa', 16733.0),&<br class="">
seuil('U' , 17166.0) /)<br class="">
<br class="">
+ <span class="Apple-tab-span" style="white-space:pre"> </span>character (len=2) :: sym1<br class="">
integer :: i<br class="">
+ <br class="">
+ sym1 = trim(adjustl(symbol))<br class="">
<br class="">
do i = 1, Size_tab<br class="">
- if (symbol.eq.seuilK1_tab(i)%name .and. edge.eq.'K1' ) then<br class="">
+ if (sym1.eq.trim(adjustl(seuilK1_tab(i)%name)) .and. edge.eq.'K1' ) then<br class="">
getE = seuilK1_tab(i)%seuil_en<br class="">
return<br class="">
- else if (symbol.eq.seuilL1_tab(i)%name .and. edge.eq.'L1' ) then<br class="">
+ else if (sym1.eq.trim(adjustl(seuilL1_tab(i)%name)) .and. edge.eq.'L1' ) then<br class="">
getE = seuilL1_tab(i)%seuil_en<br class="">
return <br class="">
- else if (symbol.eq.seuilL2_tab(i)%name .and. edge.eq.'L2' ) then<br class="">
+ else if (sym1.eq.trim(adjustl(seuilL2_tab(i)%name)) .and. edge.eq.'L2' ) then<br class="">
getE = seuilL2_tab(i)%seuil_en<br class="">
return <br class="">
- else if (symbol.eq.seuilL3_tab(i)%name .and. edge.eq.'L3' ) then<br class="">
+ else if (sym1.eq.trim(adjustl(seuilL3_tab(i)%name)) .and. edge.eq.'L3' ) then<br class="">
getE = seuilL3_tab(i)%seuil_en<br class="">
return <br class="">
end if<br class="">
<br class="">
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