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https://github.com/pfloos/quack
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Added quack_integrals
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63
qcaml-tools/quack_integrals.ml
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63
qcaml-tools/quack_integrals.ml
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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 option ref = ref None
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let multiplicity : int option ref = ref None
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let range_separation : float 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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( "-u" , Arg.Float (fun x -> range_separation := Some x),
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"Value of mu, the range separation factor") ;
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]
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let run () =
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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 -x")
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| Some x -> x
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and range_separation = !range_separation
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in
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let nuclei =
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Qcaml.Particles.Nuclei.of_xyz_file nuclei_file
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in
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let operators =
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match range_separation with
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| None -> []
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| Some mu -> [ Qcaml.Operators.Operator.of_range_separation mu ]
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in
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let ao_basis =
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Qcaml.Ao.Basis.of_nuclei_and_basis_filename ~kind:`Gaussian
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~operators ~cartesian:true ~nuclei basis_file
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in
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let overlap = Qcaml.Ao.Basis.overlap ao_basis in
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let eN_ints = Qcaml.Ao.Basis.eN_ints ao_basis in
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let kin_ints = Qcaml.Ao.Basis.kin_ints ao_basis in
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let ee_ints = Qcaml.Ao.Basis.ee_ints ao_basis in
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Qcaml.Gaussian_integrals.Overlap.to_file ~filename:("Ov.dat") overlap;
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Qcaml.Gaussian_integrals.Electron_nucleus.to_file ~filename:("Nuc.dat") eN_ints;
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Qcaml.Gaussian_integrals.Kinetic.to_file ~filename:("Kin.dat") kin_ints;
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Qcaml.Gaussian_integrals.Eri.to_file ~filename:("ERI.dat") ee_ints;
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match range_separation with
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| Some _mu ->
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Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:("ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
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| None -> ()
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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 ()
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