diff --git a/EC.jl b/EC.jl index efd1e12..b129bf7 100644 --- a/EC.jl +++ b/EC.jl @@ -95,7 +95,7 @@ If a list is provided for ref_eval, they are used as reference values for pickin If a single number is provided for ref_eval, it is used as a reference for the first point, and the previous eigenvalue is used as the reference for each successive point. If precalculated_exact_E is provided, ref_eval is ignored. If pseudo_inv_tol > 0, the GEVP is avoided using Moore-Penrose psuedoinverse, using this value as the relative tolerance for dropping redundant vectors." -function extrapolate!(EC::affine_EC, c_vals; ref_eval=EC.training_E[end], pseudo_inv_tol=1e-6, verbose=true, tol=1e-5, precalculated_exact_E=nothing) +function extrapolate!(EC::affine_EC, c_vals; ref_eval=EC.training_E[end], pseudo_inv_tol=0, verbose=true, tol=1e-5, precalculated_exact_E=nothing) @assert EC.trained "EC model must be trained using train() before extrapolation" for c in c_vals diff --git a/calculations/3body_Berggren_B2R_EC.jl b/calculations/3body_Berggren_B2R_EC.jl index 9bae6cc..8e1175f 100644 --- a/calculations/3body_Berggren_B2R_EC.jl +++ b/calculations/3body_Berggren_B2R_EC.jl @@ -32,7 +32,7 @@ extrapolating_ref = [4.076662025307587-0.012709842443350328im, 1.7164583929199813-0.0005455212208182736im, 1.233088227541505-0.0003070320106485624im] -EC = affine_EC(H0, Vp, weights; ensemble_size=32) +EC = affine_EC(H0, Vp, weights) train!(EC, training_c; ref_eval=training_ref, CAEC=true) extrapolate!(EC, extrapolating_c; ref_eval=extrapolating_ref) diff --git a/calculations/3body_CSM_B2R_EC.jl b/calculations/3body_CSM_B2R_EC.jl index 51e28ee..5de6106 100644 --- a/calculations/3body_CSM_B2R_EC.jl +++ b/calculations/3body_CSM_B2R_EC.jl @@ -32,7 +32,7 @@ exact_E = [4.076662025307587-0.012709842443350328im, 1.7164583929199813-0.0005455212208182736im, 1.233088227541505-0.0003070320106485624im] -EC = affine_EC(H0, Vp, weights; ensemble_size=32) +EC = affine_EC(H0, Vp, weights) train!(EC, training_c; ref_eval=training_ref, CAEC=true) extrapolate!(EC, extrapolating_c; precalculated_exact_E=exact_E) diff --git a/calculations/3body_HO_B2R_EC.jl b/calculations/3body_HO_B2R_EC.jl index aaf053f..3998317 100644 --- a/calculations/3body_HO_B2R_EC.jl +++ b/calculations/3body_HO_B2R_EC.jl @@ -28,7 +28,7 @@ extrapolating_ref = [4.076662025307587-0.012709842443350328im, training_c = [2.6, 2.4, 2.2, 2.0, 1.8] extrapolating_c = 0.0 : 0.2 : 1.2 -EC = affine_EC(H0, Vp; ensemble_size=32) +EC = affine_EC(H0, Vp) train!(EC, training_c; ref_eval=training_ref, CAEC=true) extrapolate!(EC, extrapolating_c; ref_eval=extrapolating_ref)