mirror of https://gitlab.com/scemama/QCaml.git
54 lines
1.5 KiB
OCaml
54 lines
1.5 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 charge : int ref = ref 0
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let multiplicity: int ref = ref 1
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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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( "-c" , 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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( "-charge" , Arg.Int (fun x -> charge := x),
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"Charge of the system") ;
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( "-mult" , Arg.Int (fun x -> multiplicity := x),
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"Spin multiplicity of the system") ;
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]
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let run ~out =
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(*
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let gc = Gc.get () in
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Gc.set { gc with minor_heap_size=(262144 / 16) };
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*)
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let 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 -c")
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| Some x -> x
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and charge = !charge
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and multiplicity = !multiplicity
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in
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let s =
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Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
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in
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let hf = HartreeFock.make s in
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let mos =
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MOBasis.of_hartree_fock hf
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in
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let ee_ints = MOBasis.ee_ints mos in
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ERI.to_file ~filename:("mo.eri") ee_ints
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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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