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Added Command_line module

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This commit is contained in:
Anthony Scemama 2019-02-25 14:36:59 +01:00
parent ecf61058f9
commit 61c380f31e
2 changed files with 43 additions and 36 deletions
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2
_tags
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@ -1,4 +1,4 @@
true: package(str,unix,bigarray,lacaml,alcotest,zarith)
true: package(str,unix,bigarray,lacaml,alcotest,zarith,getopt)
<*.byte> : linkdep(Utils/math_functions.o), custom
<*.native>: linkdep(Utils/math_functions.o)
<odoc-ltxhtml>: not_hygienic

77
run_hartree_fock.ml
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@ -1,38 +1,50 @@
let out_file : string option ref = ref None
let basis_file : string option ref = ref None
let nuclei_file : string option ref = ref None
let charge : int ref = ref 0
let multiplicity: int ref = ref 1
let () =
let open Command_line in
begin
set_header_doc (Sys.argv.(0) ^ " - QCaml command");
set_description_doc "Runs a Hartree-Fock calculation";
set_specs
[ { short='b' ; long="basis" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the basis set"; } ;
{ short='x' ; long="xyz" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
let speclist = [
( "-b" , Arg.String (fun x -> basis_file := Some x),
"File containing the atomic basis set") ;
( "-c" , Arg.String (fun x -> nuclei_file := Some x),
"File containing the nuclear coordinates") ;
( "-o" , Arg.String (fun x -> out_file := Some x) ,
"Output file") ;
( "-charge" , Arg.Int (fun x -> charge := x),
"Charge of the system") ;
( "-mult" , Arg.Int (fun x -> multiplicity := x),
"Spin multiplicity of the system") ;
]
{ short='m' ; long="multiplicity" ; opt=Optional;
arg=With_arg "<int>";
doc="Spin multiplicity (2S+1). Default is singlet"; } ;
let run ~out =
(*
let gc = Gc.get () in
Gc.set { gc with minor_heap_size=(262144 / 16) };
*)
let basis_file =
match !basis_file with
| None -> raise (Invalid_argument "Basis set file should be specified with -b")
{ short='c' ; long="charge" ; opt=Optional;
arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0"; } ;
]
end;
(* Handle options *)
let basis_file =
match Command_line.get "basis" with
| Some x -> x
and nuclei_file =
match !nuclei_file with
| None -> raise (Invalid_argument "Coordinate file should be specified with -c")
| None -> assert false
in
let nuclei_file =
match Command_line.get "xyz" with
| Some x -> x
and charge = !charge
and multiplicity = !multiplicity
| None -> assert false
in
let charge =
match Command_line.get "charge" with
| Some x -> int_of_string x
| None -> 0
in
let multiplicity =
match Command_line.get "multiplicity" with
| Some x -> int_of_string x
| None -> 1
in
let s =
@ -44,8 +56,3 @@ let run ~out =
|> print_endline
let () =
let usage_msg = "Available options:" in
Arg.parse speclist (fun _ -> ()) usage_msg;
run ~out:!out_file