open Lacaml.D let () = let open Command_line in begin set_header_doc (Sys.argv.(0) ^ " - QCaml command"); set_description_doc "Runs a Hartree-Fock calculation"; set_specs [ { short='b' ; long="basis" ; opt=Mandatory; arg=With_arg ""; doc="Name of the file containing the basis set"; } ; { short='x' ; long="xyz" ; opt=Mandatory; arg=With_arg ""; doc="Name of the file containing the nuclear coordinates in xyz format"; } ; { short='m' ; long="multiplicity" ; opt=Optional; arg=With_arg ""; doc="Spin multiplicity (2S+1). Default is singlet"; } ; { short='c' ; long="charge" ; opt=Optional; arg=With_arg ""; doc="Total charge of the molecule. Default is 0"; } ; { short='g' ; long="guess" ; opt=Optional; arg=With_arg ""; doc="Guess with another basis set."; } ; ] end; let ppf = if Parallel.master then Format.std_formatter else Printing.ppf_dev_null in let basis_file = Util.of_some @@ Command_line.get "basis" in let nuclei_file = Util.of_some @@ Command_line.get "xyz" in let charge = match Command_line.get "charge" with | Some x -> int_of_string x | None -> 0 in let multiplicity = match Command_line.get "multiplicity" with | Some x -> int_of_string x | None -> 1 in let s = Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file in let guess = match Command_line.get "guess" with | None -> `Huckel | Some filename -> let s_guess = Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file filename in let hf = HartreeFock.make s_guess in Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf; let guess_mos = MOBasis.of_hartree_fock hf |> MOBasis.of_mo_basis s in `Matrix (MOBasis.mo_coef guess_mos) in let hf = HartreeFock.make ~guess s in Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf; let e_hf = HartreeFock.energy hf in let mp2 = MP2.make ~frozen_core:true hf in Format.fprintf ppf "@[MP2 = %15.10f@]@." mp2; Format.fprintf ppf "@[E+MP2 = %15.10f@]@." (mp2 +. e_hf)