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79 lines
2.2 KiB
OCaml
79 lines
2.2 KiB
OCaml
open Lacaml.D
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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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{ short='g' ; long="guess" ; opt=Optional;
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arg=With_arg "<string>";
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doc="Guess with another basis set."; } ;
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]
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end;
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let ppf =
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if Parallel.master then Format.std_formatter
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else Printing.ppf_dev_null
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in
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let basis_file = Util.of_some @@ Command_line.get "basis" in
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let nuclei_file = Util.of_some @@ Command_line.get "xyz" 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 = Simulation.of_filenames
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~charge ~multiplicity ~nuclei:nuclei_file basis_file in
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let guess =
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match Command_line.get "guess" with
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| None -> `Huckel
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| Some filename ->
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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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let hf = HartreeFock.make s_guess in
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf;
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let guess_mos =
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MOBasis.of_hartree_fock hf
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|> MOBasis.of_mo_basis s
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in
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`Matrix (MOBasis.mo_coef guess_mos)
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in
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let hf = HartreeFock.make ~guess s in
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf
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(*
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let mos = MOBasis.of_hartree_fock hf in
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Format.fprintf ppf "@[%a@]@." (fun ppf x -> MOBasis.pp_mo ppf x) mos
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*)
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