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capitalize_ascii

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This commit is contained in:
Anthony Scemama 2017-12-18 14:07:17 +01:00
parent 87b0257dbe
commit 864a2955e1
4 changed files with 7 additions and 7 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 (String.lowercase x)) with match (String.capitalize_ascii (String.lowercase x)) with
| "X" | "Dummy" -> X | "X" | "Dummy" -> X
| "H" | "Hydrogen" -> H | "H" | "Hydrogen" -> H
| "He" | "Helium" -> He | "He" | "Helium" -> He

6
ocaml/qptypes_generator.ml
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@ -249,7 +249,7 @@ let parse_input input=
in in
let typ = String_ext.strip typ let typ = String_ext.strip typ
and name = String_ext.strip name in and name = String_ext.strip name in
let typ_cap = String.capitalize typ in let typ_cap = String.capitalize_ascii typ in
let newstring = Printf.sprintf template name typ typ typ params_val typ typ let newstring = Printf.sprintf template name typ typ typ params_val typ typ
typ typ params ( String_ext.strip text ) typ_cap typ typ params ( String_ext.strip text ) typ_cap
in in
@ -320,8 +320,8 @@ let parse_input_ezfio input=
| _ -> assert false | _ -> assert false
in in
Printf.sprintf ezfio_template Printf.sprintf ezfio_template
name typ typ typ typ typ typ typ typ (String.capitalize typ) name typ typ typ typ typ typ typ typ (String.capitalize_ascii typ)
ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize typ) ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize_ascii typ)
end end
| _ -> failwith "Error in input_ezfio" | _ -> failwith "Error in input_ezfio"
in in

2
src/Determinants/EZFIO.cfg
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@ -122,7 +122,7 @@ default: 90000
[state_average_weight] [state_average_weight]
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,provider interface: ezfio
default: 1. default: 1.
size: (determinants.n_states) size: (determinants.n_states)

4
src/Determinants/density_matrix.irp.f
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@ -369,9 +369,9 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
logical :: exists logical :: exists
state_average_weight = 1.d0 state_average_weight = 1.d0
call ezfio_has_state_average_weight(exists) call ezfio_has_determinants_state_average_weight(exists)
if (exists) then if (exists) then
call ezfio_get_state_average_weight(state_average_weight) call ezfio_get_determinants_state_average_weight(state_average_weight)
endif endif
state_average_weight = state_average_weight+1.d-31 state_average_weight = state_average_weight+1.d-31
state_average_weight = state_average_weight/(sum(state_average_weight)) state_average_weight = state_average_weight/(sum(state_average_weight))