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QCaml/run_cis.ml

54 lines
1.5 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 "Coordinate 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
let hf = HartreeFock.make s in
let mos =
MOBasis.of_hartree_fock hf
in
let ee_ints = MOBasis.ee_ints mos in
ERI.to_file ~filename:("mo.eri") ee_ints
let () =
let usage_msg = "Available options:" in
Arg.parse speclist (fun _ -> ()) usage_msg;
run ~out:!out_file