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fix for oniom
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edoapra committed Nov 12, 2024
1 parent fb823f1 commit c46b8a5
Showing 1 changed file with 23 additions and 1 deletion.
24 changes: 23 additions & 1 deletion src/basis/basis.F
Original file line number Diff line number Diff line change
Expand Up @@ -4484,6 +4484,8 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
character*16 bs_tag_i,gstring_lcase
integer b_atn ! basis set tag -> atomic number
logical debug ! true for extra output
logical bas_cmplcase
external bas_cmplcase
c
integer na2z
parameter (na2z = 26)
Expand Down Expand Up @@ -4572,7 +4574,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
lgstring = inp_strlen(gstring)
if (lgstring_old.gt.lgstring) then
do i = 1, nbtgs
if (gstring.eq.bs_tags(i,basis)) then
if (bas_cmplcase(gstring,bs_tags(i,basis))) then
bas_match_tags = .true.
btag = i
bsmatch = bs_tags(i,basis)
Expand Down Expand Up @@ -5767,4 +5769,24 @@ logical function bas_do_tags_match(tag_one,tag_two)
10000 format('bas_do_tags_match:debug: tag ',a16,
& ' matched this tag ',a16)
end
logical function bas_cmplcase(a,b)
implicit none
character*(*) a,b
#include "inp.fh"
character*256 a_lcase,b_lcase
integer ipos
c check for oniom sub string
if(inp_contains(.false.,'oniom',a,ipos)) then
a_lcase=a(1:ipos-1)
else
a_lcase=a
endif
call inp_lcase(a_lcase)
b_lcase=b
call inp_lcase(b_lcase)
bas_cmplcase=
A a_lcase(1:inp_strlen(a)).eq.
B b_lcase(1:inp_strlen(b))
return
end
C> @}

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