mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 06:33:39 +01:00
59 lines
1.9 KiB
OCaml
59 lines
1.9 KiB
OCaml
let out_file : string option ref = ref None
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let basis_file : string option ref = ref None
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let nuclei_file : string option ref = ref None
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let speclist = [
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( "-b" , Arg.String (fun x -> basis_file := Some x),
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"File containing the atomic basis set") ;
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( "-x" , Arg.String (fun x -> nuclei_file := Some x),
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"File containing the nuclear coordinates") ;
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( "-o" , Arg.String (fun x -> out_file := Some x) ,
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"Output file") ;
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]
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let run ~out =
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let out_file =
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match out with
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| None -> raise (Invalid_argument "Output file should be specified with -o")
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| Some x -> x
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and basis_file =
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match !basis_file with
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| None -> raise (Invalid_argument "Basis set file should be specified with -b")
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| Some x -> x
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and nuclei_file =
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match !nuclei_file with
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| None -> raise (Invalid_argument "Coordinate file should be specified with -x")
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| Some x -> x
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in
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let f12 = F12.gaussian_geminal 1.0 in
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let s =
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Simulation.of_filenames ~nuclei:nuclei_file ~f12 basis_file
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in
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print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
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print_endline "Nuclear repulsion : ";
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print_float @@ Simulation.nuclear_repulsion s; print_newline ();
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print_endline @@ Basis.to_string @@ Simulation.basis s;
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let ao_basis = Simulation.ao_basis s in
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let overlap = AOBasis.overlap ao_basis in
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let eN_ints = AOBasis.eN_ints ao_basis in
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let kin_ints = AOBasis.kin_ints ao_basis in
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let ee_ints = AOBasis.ee_ints ao_basis in
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Overlap.to_file ~filename:(out_file^".overlap") overlap;
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NucInt.to_file ~filename:(out_file^".nuc") eN_ints;
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KinInt.to_file ~filename:(out_file^".kin") kin_ints;
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ERI.to_file ~filename:(out_file^".eri") ee_ints;
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let f12_ints = AOBasis.f12_ints ao_basis in
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F12.to_file ~filename:(out_file^".f12") f12_ints;
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()
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let () =
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let usage_msg = "Available options:" in
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Arg.parse speclist (fun _ -> ()) usage_msg;
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run ~out:!out_file
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