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https://github.com/LCPQ/quantum_package
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Accelerated selection
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@ -6,11 +6,15 @@ program fci_zmq
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double precision, allocatable :: pt2(:)
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double precision, allocatable :: pt2(:)
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integer :: degree
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integer :: degree
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integer :: n_det_before, to_select
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integer :: n_det_before, to_select
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double precision :: threshold_davidson_in
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allocate (pt2(N_states))
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allocate (pt2(N_states))
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pt2 = 1.d0
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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diag_algorithm = "Lapack"
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threshold_davidson_in = threshold_davidson
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SOFT_TOUCH threshold_davidson
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threshold_davidson = 1.d-4
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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call diagonalize_CI
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call diagonalize_CI
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@ -40,7 +44,8 @@ program fci_zmq
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do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
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do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
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n_det_before = N_det
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n_det_before = N_det
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to_select = max(1024-N_det, N_det)
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to_select = 3*N_det
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to_select = max(1024-to_select, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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call ZMQ_selection(to_select, pt2)
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@ -48,6 +53,10 @@ program fci_zmq
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PROVIDE psi_det
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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PROVIDE psi_det_sorted
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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SOFT_TOUCH threshold_davidson
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endif
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call diagonalize_CI
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call diagonalize_CI
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call save_wavefunction
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call save_wavefunction
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