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https://github.com/LCPQ/quantum_package
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Minor fix
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446774df08
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@ -19,14 +19,14 @@ subroutine run
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double precision :: E_CI_before, relative_error, absolute_error, eqt
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double precision :: E_CI_before, relative_error, absolute_error, eqt
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allocate (pt2(N_states))
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allocate (pt2(N_states))
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call diagonalize_CI()
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! call diagonalize_CI()
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pt2 = 0.d0
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pt2(:) = 0.d0
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E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
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E_CI_before = psi_energy(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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threshold_generators = 1.d0
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relative_error = 1.d-9
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relative_error = 1.d-3
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absolute_error = 1.d-9
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absolute_error = 1.d-5
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call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
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call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
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print *, 'Final step'
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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@ -101,8 +101,8 @@ subroutine map_load_from_disk(filename,map)
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k = map % consolidated_idx (i+2_8)
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k = map % consolidated_idx (i+2_8)
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l = map % consolidated_idx (i+1_8)
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l = map % consolidated_idx (i+1_8)
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n_elements = int(k - l, 4)
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n_elements = int(k - l, 4)
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key_p => map % consolidated_key (l:l+n_elements)
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key_p => map % consolidated_key (l:l+n_elements-1)
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value_p => map % consolidated_value ( l:l+n_elements )
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value_p => map % consolidated_value ( l:l+n_elements-1 )
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map % map(i) % key => key_p
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map % map(i) % key => key_p
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map % map(i) % value => value_p
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map % map(i) % value => value_p
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map % map(i) % sorted = .True.
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map % map(i) % sorted = .True.
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