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QCaml/run_integrals.ml

71 lines
2.5 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 option ref = ref None
let multiplicity : int option ref = ref None
let range_separation : float option ref = ref None
let speclist = [
( "-b" , Arg.String (fun x -> basis_file := Some x),
"File containing the atomic basis set") ;
( "-c" , Arg.Int (fun x -> charge := Some x),
"Total charge of the system") ;
( "-m" , Arg.Int (fun x -> multiplicity := Some x),
"Multiplicity of the system") ;
( "-x" , Arg.String (fun x -> nuclei_file := Some x),
"File containing the nuclear coordinates") ;
( "-u" , Arg.Float (fun x -> range_separation := Some x),
"Value of mu, the range separation factor") ;
]
let run () =
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 -x")
| Some x -> x
and range_separation = !range_separation
and charge = !charge
and multiplicity = !multiplicity
in
let s =
Simulation.of_filenames ?range_separation ?charge ?multiplicity
~nuclei:nuclei_file basis_file
in
print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
print_endline "Nuclear repulsion : ";
print_float @@ Simulation.nuclear_repulsion s; print_newline ();
print_endline @@ Basis.to_string @@ Simulation.basis s;
let ao_basis = Simulation.ao_basis s in
let overlap = AOBasis.overlap ao_basis in
let eN_ints = AOBasis.eN_ints ao_basis in
let kin_ints = AOBasis.kin_ints ao_basis in
let ee_ints = AOBasis.ee_ints ao_basis in
let multipole = AOBasis.multipole ao_basis in
Overlap.to_file ~filename:("Ov.dat") overlap;
NucInt.to_file ~filename:("Nuc.dat") eN_ints;
KinInt.to_file ~filename:("Kin.dat") kin_ints;
ERI.to_file ~filename:("ERI.dat") ee_ints;
Multipole.to_file ~filename:("x.dat") (Multipole.matrix_x multipole);
Multipole.to_file ~filename:("y.dat") (Multipole.matrix_y multipole);
Multipole.to_file ~filename:("z.dat") (Multipole.matrix_z multipole);
match range_separation with
| Some _mu ->
ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
| None -> ()
let () =
let usage_msg = "Available options:" in
Arg.parse speclist (fun _ -> ()) usage_msg;
run ()