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https://github.com/LCPQ/quantum_package
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Updated FCI for S2 eig
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commit
b0497c6594
@ -93,8 +93,8 @@ program full_ci
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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@ -8,15 +8,3 @@ type: double precision
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doc: Calculated FCI energy + PT2
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interface: ezfio
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[threshold_generators_pt2]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 0.999
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[threshold_selectors_pt2]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 1.
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@ -48,14 +48,14 @@ program fci_zmq
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call diagonalize_CI
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call save_wavefunction
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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endif
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! if (N_det > N_det_max) then
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! psi_det = psi_det_sorted
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! psi_coef = psi_coef_sorted
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! N_det = N_det_max
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! soft_touch N_det psi_det psi_coef
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! call diagonalize_CI
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! call save_wavefunction
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! endif
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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@ -84,8 +84,8 @@ program fci_zmq
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = threshold_selectors_pt2
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threshold_generators = threshold_generators_pt2
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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TOUCH threshold_selectors threshold_generators
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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@ -18,3 +18,15 @@ doc: The selection process stops when the energy ratio variational/(variational+
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interface: ezfio,provider,ocaml
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default: 0.75
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[threshold_generators_pt2]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 0.999
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[threshold_selectors_pt2]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 1.
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@ -10,11 +10,12 @@ subroutine run(N_st,energy)
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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double precision :: E_past(4), lambda
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double precision :: E_past(4)
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integer :: n_it_mrcc_max
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double precision :: thresh_mrcc
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double precision, allocatable :: lambda(:)
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allocate (lambda(N_states))
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thresh_mrcc = thresh_dressed_ci
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@ -139,8 +140,8 @@ subroutine run_pt2_old(N_st,energy)
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print * ,'Computing the remaining contribution'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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N_det_generators = N_det_non_ref + N_det_ref
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N_det_selectors = N_det_non_ref + N_det_ref
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