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https://github.com/LCPQ/quantum_package
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Safer thresholds in integrals
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@ -3,8 +3,8 @@ bielec_integrals
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read_mo_integrals False
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write_ao_integrals False
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write_mo_integrals False
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threshold_ao 1.e-12
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threshold_mo 1.e-12
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threshold_ao 1.e-15
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threshold_mo 1.e-15
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direct False
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cis_dressed
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@ -25,7 +25,7 @@ double precision function ao_bielec_integral(i,j,k,l)
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num_l = ao_nucl(l)
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ao_bielec_integral = 0.d0
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double precision :: thresh
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thresh = ao_integrals_threshold
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! thresh = ao_integrals_threshold
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if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
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do p = 1, 3
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@ -80,9 +80,9 @@ double precision function ao_bielec_integral(i,j,k,l)
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P_new,P_center,fact_p,pp,p_inv,iorder_p, &
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
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ao_bielec_integral += coef4 * integral
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if (abs(integral) < thresh) then
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exit
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endif
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! if (abs(integral) < thresh) then
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! exit
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! endif
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do_r = .True.
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do_q = .True.
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do_p = .True.
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@ -123,9 +123,9 @@ double precision function ao_bielec_integral(i,j,k,l)
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I_power(2),J_power(2),K_power(2),L_power(2), &
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I_power(3),J_power(3),K_power(3),L_power(3))
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ao_bielec_integral += coef4 * integral
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if (abs(integral) < thresh) then
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exit
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endif
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! if (abs(integral) < thresh) then
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! exit
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! endif
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do_r = .True.
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do_q = .True.
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do_p = .True.
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@ -55,12 +55,7 @@ END_PROVIDER
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! Energy of the reference bitmask used in Slater rules
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END_DOC
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integer :: occ(N_int*bit_kind_size,2)
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integer :: i,j
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double precision :: ni,nj
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call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
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call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
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ref_bitmask_energy = 0.d0
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