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Merge branch 'master' of https://gitlab.com/zetalpha321/QCaml
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commit
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@ -54,7 +54,7 @@ let () =
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let guess =
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let guess =
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match Command_line.get "guess" with
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match Command_line.get "guess" with
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| None -> `Hcore
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| None -> `Huckel
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| Some filename ->
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| Some filename ->
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let s_guess = Simulation.of_filenames
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let s_guess = Simulation.of_filenames
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~charge ~multiplicity ~nuclei:nuclei_file filename in
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~charge ~multiplicity ~nuclei:nuclei_file filename in
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@ -1,16 +1,22 @@
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let out_file : string option ref = ref None
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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 basis_file : string option ref = ref None
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let nuclei_file : string option ref = ref None
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let nuclei_file : string option ref = ref None
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let range_separation : float 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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let speclist = [
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( "-b" , Arg.String (fun x -> basis_file := Some x),
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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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"File containing the atomic basis set") ;
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( "-c" , Arg.Int (fun x -> charge := Some x),
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"Total charge of the system") ;
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( "-m" , Arg.Int (fun x -> multiplicity := Some x),
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"Multiplicity of the system") ;
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( "-x" , Arg.String (fun x -> nuclei_file := Some x),
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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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"File containing the nuclear coordinates") ;
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( "-m" , Arg.Float (fun x -> range_separation := Some x),
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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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"Value of mu, the range separation factor") ;
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]
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]
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let run () =
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let run () =
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@ -23,10 +29,13 @@ let run () =
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| None -> raise (Invalid_argument "Coordinate file should be specified with -x")
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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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| Some x -> x
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and range_separation = !range_separation
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and range_separation = !range_separation
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and charge = !charge
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and multiplicity = !multiplicity
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in
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in
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let s =
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let s =
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Simulation.of_filenames ?range_separation ~nuclei:nuclei_file basis_file
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Simulation.of_filenames ?range_separation ?charge ?multiplicity
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~nuclei:nuclei_file basis_file
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in
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in
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print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
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print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
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2309
run_test_f12.ml
Normal file
2309
run_test_f12.ml
Normal file
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