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https://github.com/LCPQ/quantum_package
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Added lambda_type=2
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@ -712,7 +712,7 @@ END_PROVIDER
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resold = huge(1.d0)
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do k=0,100000
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!$OMP PARALLEL default(shared) private(cx, dx, i, j, a_col, a_coll)
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!$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll)
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!$OMP DO
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do i=1,N_det_non_ref
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@ -966,9 +966,16 @@ double precision function get_dij_index(II, i, s, Nint)
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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get_dij_index = get_dij_index * rho_mrcc(i,s)
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else
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else if(lambda_type == 1) then
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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get_dij_index = get_dij_index * rho_mrcc(i,s)
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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get_dij_index = HIi * lambda_mrcc(s, i)
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else if(lambda_type == 2) then
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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get_dij_index = get_dij_index
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end if
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end function
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@ -23,7 +23,7 @@ interface: ezfio
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type: Threshold
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doc: Threshold on the convergence of the dressed CI energy
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interface: ezfio,provider,ocaml
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default: 5.e-5
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default: 1.e-5
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[n_it_max_dressed_ci]
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type: Strictly_positive_int
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