diff --git a/ocaml/Element.ml b/ocaml/Element.ml index 827e7e41..fd08b8da 100644 --- a/ocaml/Element.ml +++ b/ocaml/Element.ml @@ -14,7 +14,7 @@ type t = [@@deriving sexp] let of_string x = - match (String.capitalize_ascii (String.lowercase x)) with + match (String.capitalize (String.lowercase x)) with | "X" | "Dummy" -> X | "H" | "Hydrogen" -> H | "He" | "Helium" -> He diff --git a/plugins/All_singles/H_apply.irp.f b/plugins/All_singles/H_apply.irp.f index b30fb6d5..04eb1804 100644 --- a/plugins/All_singles/H_apply.irp.f +++ b/plugins/All_singles/H_apply.irp.f @@ -4,21 +4,18 @@ from generate_h_apply import * s = H_apply("just_1h_1p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_1h1p() print s s = H_apply("just_2p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_2p() print s s = H_apply("just_1p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_1p() print s @@ -26,14 +23,12 @@ print s s = H_apply("just_1h_1p_singles",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() s.filter_only_1h1p() print s s = H_apply("just_mono",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() print s END_SHELL diff --git a/plugins/Symmetry/find_sym.irp.f b/plugins/Symmetry/find_sym.irp.f index c23146c5..80e2fccd 100644 --- a/plugins/Symmetry/find_sym.irp.f +++ b/plugins/Symmetry/find_sym.irp.f @@ -233,8 +233,9 @@ BEGIN_PROVIDER [ character*16, point_group ] ! Point group of the molecule END_DOC - character*2, save :: i_to_a(24) = (/ '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12',& - '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24' /) + character*2, save :: i_to_a(24) = (/ ' 1', ' 2', ' 3', ' 4', ' 5', ' 6', ' 7', ' 8', ' 9', & + '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', & + '21', '22', '23', '24' /) point_group = 'C1' if (molecule_is_linear) then if (molecule_has_center_of_inversion) then diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index 9bf08b14..c86f831d 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -123,6 +123,5 @@ default: 90000 type: double precision doc: Weight of the states in state-average calculations. interface: ezfio -default: 1. size: (determinants.n_states)