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124 lines
3.4 KiB
OCaml
124 lines
3.4 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 F12-Full 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='a' ; long="aux_basis" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the auxiliary 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='f' ; long="frozen-core" ; opt=Optional;
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arg=Without_arg ;
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doc="Freeze core MOs. Default is false."; } ;
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{ short='e' ; long="expo" ; opt=Optional;
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arg=With_arg "<float>";
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doc="Exponent of the Gaussian geminal"; } ;
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{ short='s' ; long="state" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Requested state. Default is 1."; } ;
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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 aux_basis_filename = Util.of_some @@ Command_line.get "aux_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 -> ( if x.[0] = 'm' then
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~- (int_of_string (String.sub x 1 (String.length x - 1)))
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else
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int_of_string x )
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| None -> 0
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in
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let expo =
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match Command_line.get "expo" with
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| Some x -> float_of_string x
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| None -> 1.0
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in
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let state =
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match Command_line.get "state" 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 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 f12 =
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F12factor.gaussian_geminal expo
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in
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let simulation =
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Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file
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in
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let hf = HartreeFock.make ~guess:`Hcore simulation in
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if Parallel.master then
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
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let mo_basis =
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MOBasis.of_hartree_fock hf
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in
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let frozen_core =
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Command_line.get_bool "frozen-core"
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in
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let fcif12 =
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F12CI.make ~simulation ~frozen_core ~mo_basis ~aux_basis_filename ~state ()
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in
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let ci = F12CI.ci fcif12 in
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if Parallel.master then
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Format.fprintf ppf "FCI energy : ";
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Vec.iteri (fun i x -> if i <= state then
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Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
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(CI.eigenvalues ci);
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Format.fprintf ppf "@.";
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let _, e_cif12 = F12CI.eigensystem fcif12 in
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if Parallel.master then
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Format.fprintf ppf "FCI-F12 energy : ";
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Vec.iteri (fun i x -> if i <= state then
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Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
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e_cif12;
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Format.fprintf ppf "@."
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