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Merge pull request merzlab#322 from Madu86/aoint-fix
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Fix for compile time error that occurs with intel compiler tool chain
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agoetz authored Mar 12, 2024
2 parents b1e4bf8 + 3bb3863 commit 3ef87c8
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion src/modules/include/eri.fh
Original file line number Diff line number Diff line change
Expand Up @@ -574,6 +574,7 @@ subroutine iclass_cshell(I,J,K,L,NNA,NNC,NNAB,NNCD)
LLL2=quick_basis%ksumtype(LL)+NBL2

if (quick_method%nodirect) then
#ifdef COMPILE_AOINT
INTNUM = 0
do III=III1,III2
do JJJ=max(III,JJJ1),JJJ2
Expand Down Expand Up @@ -606,7 +607,6 @@ subroutine iclass_cshell(I,J,K,L,NNA,NNC,NNAB,NNCD)
bufferInt = 0
endif
endif

else if((III.LT.KKK).OR.(JJJ.LE.LLL))then
call hrrwhole
if (abs(Y).gt.quick_method%maxintegralCutoff) then
Expand Down Expand Up @@ -644,6 +644,7 @@ subroutine iclass_cshell(I,J,K,L,NNA,NNC,NNAB,NNCD)
enddo

intindex = intindex + INTNUM
#endif
else
if(II.lt.JJ.and.II.lt.KK.and.KK.lt.LL)then
do III=III1,III2
Expand Down Expand Up @@ -1082,6 +1083,7 @@ end subroutine get_cshell_eri_energy
#endif


#ifdef COMPILE_AOINT
! Drivers to dump integrals into files. Currently not working.
subroutine writeInt(iIntFile, intDim, a, b, int)
Implicit none
Expand Down Expand Up @@ -1450,6 +1452,7 @@ subroutine addInt
100 continue

end subroutine addInt
#endif

#ifdef OSHELL
end module quick_oshell_eri_module
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