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Moved threshold_perturbation_pt2
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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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@ -907,7 +907,7 @@ END_PROVIDER
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! Avoid numerical instabilities
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f = min(f,2.d0)
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f = max(f,-2.d0)
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f = 1.d0
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! f = 1.d0
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norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
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rho_mrcc(i,s) = f
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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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