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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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12
src/ao_two_e_ints/map_integrals.irp.f
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@ -346,7 +346,16 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
sign=-1.d0 sign=-1.d0
use_map1=.True. use_map1=.True.
endif endif
else if (iltk.eqv.ikltjl) then else if (iltk.eqv.jltl) then
if (iltk) then
sign=1.d0
use_map1=.True.
else
sign=-1.d0
use_map1=.True.
endif
else
if (jltl.eqv.ikltjl) then
sign=1.d0 sign=1.d0
use_map1=.False. use_map1=.False.
else else
@ -354,6 +363,7 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
use_map1=.False. use_map1=.False.
endif endif
endif endif
endif
end end
complex*16 function get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2) result(result) complex*16 function get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2) result(result)