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59 lines
1.4 KiB
OCaml
59 lines
1.4 KiB
OCaml
let () =
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - QCaml command");
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set_description_doc "Runs a Hartree-Fock calculation";
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set_specs
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[ { short='b' ; long="basis" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the basis set"; } ;
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{ short='x' ; long="xyz" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
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{ short='m' ; long="multiplicity" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Spin multiplicity (2S+1). Default is singlet"; } ;
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{ short='c' ; long="charge" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0"; } ;
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]
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end;
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(* Handle options *)
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let basis_file =
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match Command_line.get "basis" with
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| Some x -> x
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| None -> assert false
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in
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let nuclei_file =
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match Command_line.get "xyz" with
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| Some x -> x
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| None -> assert false
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in
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let charge =
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match Command_line.get "charge" with
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| Some x -> int_of_string x
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| None -> 0
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in
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let multiplicity =
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match Command_line.get "multiplicity" with
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| Some x -> int_of_string x
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| None -> 1
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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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HartreeFock.make s
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|> HartreeFock.to_string
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|> print_endline
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