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100 lines
2.9 KiB
OCaml
100 lines
2.9 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 CAS-CI 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='n' ; long="n_elec" ; opt=Mandatory;
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arg=With_arg "<int>";
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doc="Number of electrons in the active space."; } ;
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{ short='o' ; long="n_orb" ; opt=Mandatory;
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arg=With_arg "<int>";
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doc="Number of MOs in the active space."; } ;
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]
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end;
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(* Handle options *)
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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 n = Util.of_some @@ Command_line.get "n_elec" |> int_of_string in
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let m = Util.of_some @@ Command_line.get "n_orb" |> int_of_string 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 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 s =
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Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
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in
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let hf = HartreeFock.make s in
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
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let mos =
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MOBasis.of_hartree_fock hf
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in
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let space =
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DeterminantSpace.cas_of_mo_basis mos ~frozen_core:true n m
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in
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let ci = CI.make space in
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Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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(*
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let pt2 = CI.pt2_mp ci in
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Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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*)
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(*
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let pt2 = CI.pt2_en ci in
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Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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let pt2 = CI.pt2_en_reference ci in
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Format.fprintf ppf "CAS-EN2 energy (reference) : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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*)
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(*
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let variance = CI.variance ci in
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Format.fprintf ppf "CAS variance : %20.16f@." variance
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*)
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(*
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let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
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Util.list_range 1 (DeterminantSpace.size space)
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|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
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*)
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