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fixed range error

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This commit is contained in:
Kevin Gasperich 2020-03-12 18:05:36 -05:00
parent 508fb9526d
commit 25181963f8
1 changed files with 8 additions and 4 deletions
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4
src/mo_two_e_ints/map_integrals_cplx.irp.f
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@ -437,8 +437,10 @@ subroutine get_mo_two_e_integrals_exch_ii_complex(k,l,sze,out_val,map,map2)
call map_get_many(map2, hash_im(1:klmin-1), out_im(1:klmin-1), klmin-1) call map_get_many(map2, hash_im(1:klmin-1), out_im(1:klmin-1), klmin-1)
call map_get_many(map, hash_re(klmin:klmax), out_re(klmin:klmax), klmax-klmin+1) call map_get_many(map, hash_re(klmin:klmax), out_re(klmin:klmax), klmax-klmin+1)
call map_get_many(map, hash_im(klmin:klmax), out_im(klmin:klmax), klmax-klmin+1) call map_get_many(map, hash_im(klmin:klmax), out_im(klmin:klmax), klmax-klmin+1)
if (klmax.lt.size) then
call map_get_many(map2, hash_re(klmax+1:sze), out_re(klmax+1:sze), sze-klmax) call map_get_many(map2, hash_re(klmax+1:sze), out_re(klmax+1:sze), sze-klmax)
call map_get_many(map2, hash_im(klmax+1:sze), out_im(klmax+1:sze), sze-klmax) call map_get_many(map2, hash_im(klmax+1:sze), out_im(klmax+1:sze), sze-klmax)
endif
do i=1,sze do i=1,sze
out_val(i) = dcmplx(out_re(i),sign*sign2(i)*out_im(i)) out_val(i) = dcmplx(out_re(i),sign*sign2(i)*out_im(i))
enddo enddo
@ -447,8 +449,10 @@ subroutine get_mo_two_e_integrals_exch_ii_complex(k,l,sze,out_val,map,map2)
call map_get_many(map2, hash_im(1:klmin-1), tmp_im(1:klmin-1), klmin-1) call map_get_many(map2, hash_im(1:klmin-1), tmp_im(1:klmin-1), klmin-1)
call map_get_many(map, hash_re(klmin:klmax), tmp_re(klmin:klmax), klmax-klmin+1) call map_get_many(map, hash_re(klmin:klmax), tmp_re(klmin:klmax), klmax-klmin+1)
call map_get_many(map, hash_im(klmin:klmax), tmp_im(klmin:klmax), klmax-klmin+1) call map_get_many(map, hash_im(klmin:klmax), tmp_im(klmin:klmax), klmax-klmin+1)
if (klmax.lt.size) then
call map_get_many(map2, hash_re(klmax+1:sze), tmp_re(klmax+1:sze), sze-klmax) call map_get_many(map2, hash_re(klmax+1:sze), tmp_re(klmax+1:sze), sze-klmax)
call map_get_many(map2, hash_im(klmax+1:sze), tmp_im(klmax+1:sze), sze-klmax) call map_get_many(map2, hash_im(klmax+1:sze), tmp_im(klmax+1:sze), sze-klmax)
endif
! Conversion to double complex ! Conversion to double complex
do i=1,sze do i=1,sze
out_val(i) = dcmplx(tmp_re(i),sign*sign2(i)*tmp_im(i)) out_val(i) = dcmplx(tmp_re(i),sign*sign2(i)*tmp_im(i))