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fixed problem with 2e int mapping

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This commit is contained in:
Kevin Gasperich 2020-01-30 11:25:19 -06:00
parent a632b6af56
commit 240c58c84f
1 changed files with 15 additions and 5 deletions
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20
src/ao_two_e_ints/map_integrals.irp.f
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@ -346,12 +346,22 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
sign=-1.d0
use_map1=.True.
endif
else if (iltk.eqv.ikltjl) then
sign=1.d0
use_map1=.False.
else if (iltk.eqv.jltl) then
if (iltk) then
sign=1.d0
use_map1=.True.
else
sign=-1.d0
use_map1=.True.
endif
else
sign=-1.d0
use_map1=.False.
if (jltl.eqv.ikltjl) then
sign=1.d0
use_map1=.False.
else
sign=-1.d0
use_map1=.False.
endif
endif
endif
end