mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-30 16:23:41 +02:00
52 lines
1.4 KiB
OCaml
52 lines
1.4 KiB
OCaml
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 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") ;
|
|
]
|
|
|
|
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")
|
|
| Some x -> x
|
|
and nuclei_file =
|
|
match !nuclei_file with
|
|
| None -> raise (Invalid_argument "Basis set file should be specified with -c")
|
|
| Some x -> x
|
|
and charge = !charge
|
|
and multiplicity = !multiplicity
|
|
in
|
|
|
|
let s =
|
|
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
|
|
in
|
|
|
|
HartreeFock.make s
|
|
|> HartreeFock.to_string
|
|
|> print_endline
|
|
|
|
|
|
let () =
|
|
let usage_msg = "Available options:" in
|
|
Arg.parse speclist (fun _ -> ()) usage_msg;
|
|
run ~out:!out_file
|
|
|