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https://github.com/LCPQ/quantum_package
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Added Schrwartz screening
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@ -215,6 +215,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
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PROVIDE gauleg_t2 ao_integrals_map all_utils
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PROVIDE ao_bielec_integral_schwartz
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integral = ao_bielec_integral(1,1,1,1)
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real :: map_mb
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@ -62,8 +62,14 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
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real(integral_kind) :: tmp
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PROVIDE ao_bielec_integrals_in_map
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map,idx,tmp)
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if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
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tmp = 0.d0
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else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
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tmp = 0.d0
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else
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map,idx,tmp)
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endif
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get_ao_bielec_integral = tmp
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end
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@ -92,6 +98,8 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
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do i=1,sze
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if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then
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out_val(i) = 0.d0
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else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
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out_val(i)=0.d0
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else
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,hash)
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@ -126,7 +134,12 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
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non_zero_int = 0
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do i=1,sze
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integer, external :: ao_l4
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double precision, external :: ao_bielec_integral
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!DIR$ FORCEINLINE
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if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
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cycle
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endif
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call bielec_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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