From c2d4c138358ee870dfb2bda9464be67dc9257765 Mon Sep 17 00:00:00 2001 From: RemiPasquier Date: Sat, 6 Dec 2025 16:31:21 +0100 Subject: [PATCH] Add reference Graml2024 for the large cell GW code and Pasquier2025 for the small cell GW code --- src/common/bibliography.F | 10 +++++++++- src/gw_large_cell_gamma.F | 4 ++++ src/gw_small_cell_full_kp.F | 4 ++++ 3 files changed, 17 insertions(+), 1 deletion(-) diff --git a/src/common/bibliography.F b/src/common/bibliography.F index 76e74df3df..b5e3c240ea 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -90,7 +90,7 @@ MODULE bibliography Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, & Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, & Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, & - VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024 + VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025 CONTAINS @@ -1994,6 +1994,14 @@ CONTAINS source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", & year=2025, doi="10.1021/acs.jctc.5c01246") + CALL add_reference(key=Pasquier2025, & + authors=s2a("R. Pasquier", "M. Camarasa-Gómez", & + "A. Hehn", "D. Hernangómez-Pérez", "J. Wilhelm"), & + title="Efficient GW band structure calculations using Gaussian basis functions and application "// & + "to atomically thin transition-metal dichalcogenides", & + source="Phys. Rev. B", volume="112", pages="205130", & + year=2025, doi="10.1103/v4zv-1pf9") + END SUBROUTINE add_all_references END MODULE bibliography diff --git a/src/gw_large_cell_gamma.F b/src/gw_large_cell_gamma.F index 0c656e5d0d..1bffd3c836 100644 --- a/src/gw_large_cell_gamma.F +++ b/src/gw_large_cell_gamma.F @@ -12,6 +12,8 @@ ! ************************************************************************************************** MODULE gw_large_cell_gamma USE atomic_kind_types, ONLY: atomic_kind_type + USE bibliography, ONLY: Graml2024,& + cite_reference USE cell_types, ONLY: cell_type,& get_cell,& pbc @@ -115,6 +117,8 @@ CONTAINS CALL timeset(routineN, handle) + CALL cite_reference(Graml2024) + ! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) ! χ_PQ(iτ,k=0) = sum_λν [sum_µ (µν|P) G^occ_µλ(i|τ|)] [sum_σ (σλ|Q) G^vir_σν(i|τ|)] diff --git a/src/gw_small_cell_full_kp.F b/src/gw_small_cell_full_kp.F index e49a81dfc4..70bd465450 100644 --- a/src/gw_small_cell_full_kp.F +++ b/src/gw_small_cell_full_kp.F @@ -11,6 +11,8 @@ !> \date 05.2024 ! ************************************************************************************************** MODULE gw_small_cell_full_kp + USE bibliography, ONLY: Pasquier2025,& + cite_reference USE cp_cfm_types, ONLY: cp_cfm_create,& cp_cfm_get_info,& cp_cfm_release,& @@ -83,6 +85,8 @@ CONTAINS CALL timeset(routineN, handle) + CALL cite_reference(Pasquier2025) + ! G^occ_µλ(i|τ|,k) = sum_n^occ C_µn(k)^* e^(-|(ϵ_nk-ϵ_F)τ|) C_λn(k) ! G^vir_µλ(i|τ|,k) = sum_n^vir C_µn(k)^* e^(-|(ϵ_nk-ϵ_F)τ|) C_λn(k) ! k-point k -> cell S: G^occ/vir_µλ^S(i|τ|) = sum_k w_k G^occ/vir_µλ(i|τ|,k) e^(ikS)