From c0a53f9ce9e37b5c3c30c614127c89aeea821005 Mon Sep 17 00:00:00 2001 From: Jamal Mustafa Date: Sat, 31 Aug 2024 18:45:29 -0700 Subject: [PATCH] add new parameters since this PR was opened --- docs/docs/parameters/parameters.xml | 25 +++++++++++++++++++ .../w90-disentanglement-parameters.csv | 3 +++ .../docs/parameters/w90-system-parameters.csv | 2 ++ 3 files changed, 30 insertions(+) diff --git a/docs/docs/parameters/parameters.xml b/docs/docs/parameters/parameters.xml index 1e45e2f9..aa456bc6 100644 --- a/docs/docs/parameters/parameters.xml +++ b/docs/docs/parameters/parameters.xml @@ -71,6 +71,16 @@ R The tolerance to control if two kpoint belong to the same shell + + higher_order_n + I + The order of higher-order finite difference to get b-vectors and weights + + + higher_order_nearest_shells + L + Use the b-vectors on the nearest shells + postproc_setup L @@ -187,6 +197,21 @@ P Top of the inner (frozen) energy window + + dis_froz_proj + L + To activate projectability disentanglement + + + dis_proj_min + P + Lower threshold for projectability disentanglement + + + dis_proj_max + P + Upper threshold for projectability disentanglement + dis_num_iter I diff --git a/docs/docs/parameters/w90-disentanglement-parameters.csv b/docs/docs/parameters/w90-disentanglement-parameters.csv index 16584e20..028cef44 100644 --- a/docs/docs/parameters/w90-disentanglement-parameters.csv +++ b/docs/docs/parameters/w90-disentanglement-parameters.csv @@ -3,6 +3,9 @@ dis_win_min,P,"Bottom of the outer energy window" dis_win_max,P,"Top of the outer energy window" dis_froz_min,P,"Bottom of the inner (frozen) energy window" dis_froz_max,P,"Top of the inner (frozen) energy window" +dis_froz_proj,L,"To activate projectability disentanglement" +dis_proj_min,P,"Lower threshold for projectability disentanglement" +dis_proj_max,P,"Upper threshold for projectability disentanglement" dis_num_iter,I,"Number of iterations for the minimisation of $\\Omega_{\\mathrm{I}}$" dis_mix_ratio,R,"Mixing ratio during the minimisation of $\\Omega_{\\mathrm{I}}$" dis_conv_tol,R,"The convergence tolerance for finding $\\Omega_{\\mathrm{I}}$" diff --git a/docs/docs/parameters/w90-system-parameters.csv b/docs/docs/parameters/w90-system-parameters.csv index 1635f81c..032f71c9 100644 --- a/docs/docs/parameters/w90-system-parameters.csv +++ b/docs/docs/parameters/w90-system-parameters.csv @@ -13,3 +13,5 @@ search_shells,I,"The number of shells to search when determining finite differen skip_B1_tests,L,"Check the condition B1 of Ref [@marzari-prb97]" nnkpts,I,"Explicit list of nearest-neighbour k-points" kmesh_tol,R,"The tolerance to control if two kpoint belong to the same shell" +higher_order_n,I,"The order of higher-order finite difference to get b-vectors and weights" +higher_order_nearest_shells,L,"Use the b-vectors on the nearest shells"