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Accelerated Hartree-Fock
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@ -118,10 +118,12 @@ END_PROVIDER
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!$OMP HF_density_matrix_ao_beta)
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allocate(ao_ints_idx(ao_num_align),ao_ints_val(ao_num_align))
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!$OMP DO
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do j=1,ao_num
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do i=1,ao_num
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do i=1,ao_num
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do j=1,ao_num
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Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j)
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Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j)
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enddo
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do j=1,ao_num
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do l=1,ao_num
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call get_ao_bielec_integrals_non_zero(i,l,j,ao_num,ao_ints_val,ao_ints_idx,kmax)
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do k1=1,kmax
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@ -129,13 +131,9 @@ END_PROVIDER
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integral = ao_ints_val(k1)+ao_ints_val(k1)
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Fock_matrix_alpha_ao(i,j) += HF_density_matrix_ao_alpha(k,l) * integral
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Fock_matrix_beta_ao (i,j) += HF_density_matrix_ao_beta (k,l) * integral
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enddo
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call get_ao_bielec_integrals_non_zero(i,j,l,ao_num,ao_ints_val,ao_ints_idx,kmax)
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do k1=1,kmax
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k = ao_ints_idx(k1)
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integral = -ao_ints_val(k1)
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Fock_matrix_alpha_ao(i,j) += HF_density_matrix_ao_alpha(k,l) * integral
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Fock_matrix_beta_ao (i,j) += HF_density_matrix_ao_beta (k,l) * integral
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Fock_matrix_alpha_ao(i,l) += HF_density_matrix_ao_alpha(k,j) * integral
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Fock_matrix_beta_ao (i,l) += HF_density_matrix_ao_beta (k,j) * integral
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enddo
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enddo
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enddo
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