mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
64 lines
2.1 KiB
OCaml
64 lines
2.1 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") ;
|
|
( "-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
|
|
in
|
|
|
|
let nuclei =
|
|
Qcaml.Particles.Nuclei.of_xyz_file nuclei_file
|
|
in
|
|
|
|
let operators =
|
|
match range_separation with
|
|
| None -> []
|
|
| Some mu -> [ Qcaml.Operators.Operator.of_range_separation mu ]
|
|
in
|
|
|
|
let ao_basis =
|
|
Qcaml.Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
|
|
~operators ~cartesian:true ~nuclei basis_file
|
|
in
|
|
|
|
let overlap = Qcaml.Ao.Basis.overlap ao_basis in
|
|
let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in
|
|
let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in
|
|
let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
|
|
Qcaml.Gaussian_integrals.Overlap.to_file ~filename:("Ov.dat") overlap;
|
|
Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:("Nuc.dat") eN_ints;
|
|
Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:("Kin.dat") kin_ints;
|
|
Qcaml.Gaussian_integrals.Eri.to_file ~filename:("ERI.dat") ee_ints;
|
|
match range_separation with
|
|
| Some _mu ->
|
|
Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:("ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
|
|
| None -> ()
|
|
|
|
|
|
let () =
|
|
let usage_msg = "Available options:" in
|
|
Arg.parse speclist (fun _ -> ()) usage_msg;
|
|
run ()
|
|
|