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AWG - fix reading heavy elements
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Support reading as many elements as are defined in
quick_constants_module. These are 92 elements. We do
not have ECPs so there are not really any basis sets
that we can use beyond Kr. However, at least be
consistent for the future.
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Andreas Goetz committed Mar 26, 2024
1 parent 3188d58 commit fb91574
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/modules/quick_molspec_module.f90
Original file line number Diff line number Diff line change
Expand Up @@ -343,7 +343,7 @@ subroutine read_quick_molspec(self,input,isTemplate, hasKeywd, apiKeywd,ierr)
call rdword(keywd,i,j)
if (is_blank(keywd,1,80)) exit

do k=0,71
do k=0,92
if (keywd(i:j) == symbol(k)) then
natom=natom+1
! check if atom type has been shown before
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