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Allow negative charges in qp_create_ezfio

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This commit is contained in:
Anthony Scemama 2019-11-26 14:27:48 +01:00
parent 9a149e4cfb
commit 4dde03bf38
1 changed files with 5 additions and 2 deletions
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7
ocaml/qp_create_ezfio.ml
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@ -644,7 +644,7 @@ If a file with the same name as the basis set exists, this file will be read. O
{ opt=Optional ; short='c'; long="charge";
arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0."} ;
doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
{ opt=Optional ; short='d'; long="dummy";
arg=With_arg "<float>";
@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read. O
let charge =
match Command_line.get "charge" with
| None -> 0
| Some x -> int_of_string x
| Some x -> ( if x.[0] = 'm' then
~- (int_of_string (String.sub x 1 (String.length x - 1)))
else
int_of_string x )
in
let dummy =