From 74d56370e8c6e8758fc22b50f02618d7bbb17d7a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Feb 2025 12:02:04 +0100 Subject: [PATCH 1/2] Added 1 to unsigned shift to avoid zero index --- external/ezfio | 2 +- src/determinants/spindeterminants.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/external/ezfio b/external/ezfio index dba01c4f..d02132ea 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3 +Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091 diff --git a/src/determinants/spindeterminants.irp.f b/src/determinants/spindeterminants.irp.f index 87c5d360..01979c02 100644 --- a/src/determinants/spindeterminants.irp.f +++ b/src/determinants/spindeterminants.irp.f @@ -14,7 +14,7 @@ integer*8 function spin_det_search_key(det,Nint) END_DOC integer, intent(in) :: Nint integer(bit_kind), intent(in) :: det(Nint) - integer(bit_kind), parameter :: unsigned_shift = -huge(1_bit_kind) ! 100...00 + integer(bit_kind), parameter :: unsigned_shift = 1_bit_kind-huge(1_bit_kind) ! 100...00 integer :: i spin_det_search_key = det(1) do i=2,Nint From 4a8551be153a7ef1937ed887a33dfb0b870be196 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Feb 2025 13:26:36 +0100 Subject: [PATCH 2/2] Fixing previous commit --- ocaml/Angmom.ml | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/ocaml/Angmom.ml b/ocaml/Angmom.ml index 4e315a95..0f1658f0 100644 --- a/ocaml/Angmom.ml +++ b/ocaml/Angmom.ml @@ -2,6 +2,7 @@ open Qptypes open Sexplib.Std type t = S|P|D|F|G|H|I|J|K|L [@@deriving sexp] +type st = t [@@deriving sexp] let to_string = function | S -> "S" @@ -70,9 +71,6 @@ let of_l i = | x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L")) -type st = t - - module Xyz = struct type t = { x: Positive_int.t ; y: Positive_int.t ;