From 33cd4de42208756eda6f965b28799ec0b0d2bee0 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert Date: Thu, 16 Jul 2026 12:15:33 +0200 Subject: [PATCH] Add Skala-1.1 --- assets/parameters.toml | 5 ++++- src/dftd3/citation.f90 | 3 +++ src/dftd3/param.f90 | 2 +- 3 files changed, 8 insertions(+), 2 deletions(-) diff --git a/assets/parameters.toml b/assets/parameters.toml index e528c8dbc..f45eb43ea 100644 --- a/assets/parameters.toml +++ b/assets/parameters.toml @@ -629,6 +629,9 @@ d3.zero = {rs6=1.53, doi="10.1038/s43588-022-00371-5"} [parameter."skala-1.0"] d3.bj = {a1=0.3981, s8=1.9889, a2=4.4211, doi="10.48550/arXiv.2506.14665"} +[parameter."skala-1.1"] +d3.bj = {a1=0.3981, s8=1.9889, a2=4.4211, doi="10.48550/arXiv.2506.14665"} + [citation."10.1063/1.3382344"] # DFT-D3(0) title = "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu" author = ["Stefan Grimme", "Jens Antony", "Stephan Ehrlich", "Helge Krieg"] @@ -893,7 +896,7 @@ published = 2022-12-23 [citation."10.48550/arXiv.2506.14665"] # Skala title = "Accurate and scalable exchange-correlation with deep learning" -author = ["Giulia Luise", "Chin-Wei Huang", "Thijs Vogels", "Derk P. Kooi", "Sebastian Ehlert", "Stephanie Lanius", "Klaas J. H. Giesbertz", "Amir Karton", "Deniz Gunceler", "Megan Stanley", "Wessel P. Bruinsma", "Lin Huang", "Xinran Wei", "José Garrido Torres", "Abylay Katbashev", "Rodrigo Chavez Zavaleta", "Bálint Máté", "Sékou-Oumar Kaba", "Roberto Sordillo", "Yingrong Chen", "David B. Williams-Young", "Christopher M. Bishop", "Jan Hermann", "Rianne van den Berg", "Paola Gori-Giorgi"] +author = ["Giulia Luise", "Chin-Wei Huang", "Thijs Vogels", "Derk P. Kooi", "Sebastian Ehlert", "Stephanie Lanius", "Klaas J. H. Giesbertz", "Amir Karton", "Deniz Gunceler", "Stefano Battaglia", "Gregor N. C. Simm", "P. Bernát Szabó", "Megan Stanley", "Wessel P. Bruinsma", "Lin Huang", "Xinran Wei", "José Garrido Torres", "Abylay Katbashev", "Rodrigo Chavez Zavaleta", "Bálint Máté", "Sékou-Oumar Kaba", "Roberto Sordillo", "Yingrong Chen", "David B. Williams-Young", "Christopher M. Bishop", "Jan Hermann", "Rianne van den Berg", "Paola Gori-Giorgi"] journal = "arXiv" volume = "2506.14665" pages = "2506.14665" diff --git a/src/dftd3/citation.f90 b/src/dftd3/citation.f90 index 8c888dbbb..7fe5fe0ae 100644 --- a/src/dftd3/citation.f90 +++ b/src/dftd3/citation.f90 @@ -684,6 +684,9 @@ pure function get_citation(doi) result(citation) & author_name("Klaas J. H. Giesbertz"), & & author_name("Amir Karton"), & & author_name("Deniz Gunceler"), & + & author_name("Stefano Battaglia"), & + & author_name("Gregor N. C. Simm"), & + & author_name("P. Bern{\'a}t Szab{\'o}"), & & author_name("Megan Stanley"), & & author_name("Wessel P. Bruinsma"), & & author_name("Lin Huang"), & diff --git a/src/dftd3/param.f90 b/src/dftd3/param.f90 index b4a9932e3..38a1d62ba 100644 --- a/src/dftd3/param.f90 +++ b/src/dftd3/param.f90 @@ -280,7 +280,7 @@ function get_method_id(method) result(id) case("rscan"); id = p_rscan_df case("scan"); id = p_scan_df case("scsdrpa75"); id = p_scs_drpa75_df - case("skala1.0"); id = p_skala_df + case("skala1.0", "skala1.1"); id = p_skala_df case("slaterdiracexchange"); id = p_slaterdiracexchange_df case("sogga11x"); id = p_sogga11x_df case("ssb"); id = p_ssb_df