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added get integral ao with two index only
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@ -279,6 +279,53 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
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end
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subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All non-zero i are retrieved for j,k,l fixed.
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END_DOC
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double precision, intent(in) :: thresh
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integer, intent(in) :: j,l, sze,sze_max
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real(integral_kind), intent(out) :: out_val(sze_max)
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integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
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integer :: i,k
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integer(key_kind) :: hash
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double precision :: tmp
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PROVIDE ao_two_e_integrals_in_map
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non_zero_int = 0
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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non_zero_int = 0
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do k = 1, sze
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do i = 1, sze
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integer, external :: ao_l4
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double precision, external :: ao_two_e_integral
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!DIR$ FORCEINLINE
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if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
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cycle
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endif
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call two_e_integrals_index(i,j,k,l,hash)
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call map_get(ao_integrals_map, hash,tmp)
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if (dabs(tmp) < thresh ) cycle
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non_zero_int = non_zero_int+1
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out_val_index(1,non_zero_int) = i
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out_val_index(2,non_zero_int) = k
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out_val(non_zero_int) = tmp
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enddo
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enddo
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end
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function get_ao_map_size()
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implicit none
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integer (map_size_kind) :: get_ao_map_size
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