From a6fa888eb79c5fc561269da73085fa02df37412a Mon Sep 17 00:00:00 2001 From: kfgarrity Date: Wed, 20 Mar 2024 10:16:09 -0400 Subject: [PATCH] quick update lappy --- src/FitTB_laguerre.jl | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/FitTB_laguerre.jl b/src/FitTB_laguerre.jl index c4350533..c4effc6c 100644 --- a/src/FitTB_laguerre.jl +++ b/src/FitTB_laguerre.jl @@ -1490,6 +1490,7 @@ end """ function do_fitting_recursive(list_of_tbcs ; weights_list = missing, dft_list=missing, kpoints = [0 0 0; 0 0 0.5; 0 0.5 0.5; 0.5 0.5 0.5; 0 0 0.25; 0 0.25 0; 0.25 0 0 ; 0.25 0.25 0.25; 0.25 0 0.25], starting_database = missing, update_all = false, fit_threebody=true, fit_threebody_onsite=true, fit_eam=false, do_plot = false, energy_weight = missing, rs_weight=missing,ks_weight=missing, niters=50, lambda=0.0, leave_one_out=false, prepare_data = missing, RW_PARAM=0.0, NLIM = 100, refit_database = missing, start_small = false, fit_to_dft_eigs=false) + println("hi") if !ismissing(dft_list) println("top") KPOINTS, KWEIGHTS, nk_max = get_k(dft_list, length(dft_list), list_of_tbcs, NLIM=NLIM) @@ -1511,7 +1512,7 @@ function do_fitting_recursive(list_of_tbcs ; weights_list = missing, dft_list=mi starting_database_t = starting_database end - pd = do_fitting_linear(list_of_tbcs; kpoints = KPOINTS, mode=:kspace, dft_list = dft_list, fit_threebody=fit_threebody, fit_threebody_onsite=fit_threebody_onsite, fit_eam=fit_eamdo_plot = false, starting_database=starting_database_t, return_database=false, NLIM=NLIM, refit_database=refit_database) + pd = do_fitting_linear(list_of_tbcs; kpoints = KPOINTS, mode=:kspace, dft_list = dft_list, fit_threebody=fit_threebody, fit_threebody_onsite=fit_threebody_onsite, fit_eam=fit_eam, do_plot = false, starting_database=starting_database_t, return_database=false, NLIM=NLIM, refit_database=refit_database) else println("SKIP LINEAR MISSING") pd = prepare_data