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This commit is contained in:
Anthony Scemama 2017-12-18 14:31:45 +01:00
parent 864a2955e1
commit e837d7d2ad
4 changed files with 4 additions and 9 deletions
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2
ocaml/Element.ml
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@ -14,7 +14,7 @@ type t =
[@@deriving sexp] [@@deriving sexp]
let of_string x = let of_string x =
match (String.capitalize_ascii (String.lowercase x)) with match (String.capitalize (String.lowercase x)) with
| "X" | "Dummy" -> X | "X" | "Dummy" -> X
| "H" | "Hydrogen" -> H | "H" | "Hydrogen" -> H
| "He" | "Helium" -> He | "He" | "Helium" -> He

5
plugins/All_singles/H_apply.irp.f
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@ -4,21 +4,18 @@ from generate_h_apply import *
s = H_apply("just_1h_1p") s = H_apply("just_1h_1p")
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_1h1p() s.filter_only_1h1p()
print s print s
s = H_apply("just_2p") s = H_apply("just_2p")
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_2p() s.filter_only_2p()
print s print s
s = H_apply("just_1p") s = H_apply("just_1p")
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_1p() s.filter_only_1p()
print s print s
@ -26,14 +23,12 @@ print s
s = H_apply("just_1h_1p_singles",do_double_exc=False) s = H_apply("just_1h_1p_singles",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_1h1p() s.filter_only_1h1p()
print s print s
s = H_apply("just_mono",do_double_exc=False) s = H_apply("just_mono",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
print s print s
END_SHELL END_SHELL

5
plugins/Symmetry/find_sym.irp.f
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@ -233,8 +233,9 @@ BEGIN_PROVIDER [ character*16, point_group ]
! Point group of the molecule ! Point group of the molecule
END_DOC END_DOC
character*2, save :: i_to_a(24) = (/ '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12',& character*2, save :: i_to_a(24) = (/ ' 1', ' 2', ' 3', ' 4', ' 5', ' 6', ' 7', ' 8', ' 9', &
'13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24' /) '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', &
'21', '22', '23', '24' /)
point_group = 'C1' point_group = 'C1'
if (molecule_is_linear) then if (molecule_is_linear) then
if (molecule_has_center_of_inversion) then if (molecule_has_center_of_inversion) then

1
src/Determinants/EZFIO.cfg
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@ -123,6 +123,5 @@ default: 90000
type: double precision type: double precision
doc: Weight of the states in state-average calculations. doc: Weight of the states in state-average calculations.
interface: ezfio interface: ezfio
default: 1.
size: (determinants.n_states) size: (determinants.n_states)