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QCaml/run_fci_f12.ml

87 lines
2.5 KiB
OCaml

let () =
let open Command_line in
begin
set_header_doc (Sys.argv.(0) ^ " - QCaml command");
set_description_doc "Runs a F12-Full CI calculation";
set_specs
[ { short='b' ; long="basis" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the basis set"; } ;
{ short='a' ; long="aux_basis" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the auxiliary basis set"; } ;
{ short='x' ; long="xyz" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
{ short='m' ; long="multiplicity" ; opt=Optional;
arg=With_arg "<int>";
doc="Spin multiplicity (2S+1). Default is singlet"; } ;
{ short='c' ; long="charge" ; opt=Optional;
arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0"; } ;
{ short='e' ; long="expo" ; opt=Optional;
arg=With_arg "<float>";
doc="Exponent of the Gaussian geminal"; } ;
]
end;
(* Handle options *)
let basis_file = Util.of_some @@ Command_line.get "basis" in
let aux_basis_filename = Util.of_some @@ Command_line.get "aux_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 expo =
match Command_line.get "expo" with
| Some x -> float_of_string x
| None -> 1.0
in
let multiplicity =
match Command_line.get "multiplicity" with
| Some x -> int_of_string x
| None -> 1
in
let ppf =
if Parallel.master then Format.std_formatter
else Printing.ppf_dev_null
in
let f12 =
F12.gaussian_geminal expo
in
let simulation =
Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file
in
let hf = HartreeFock.make simulation in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf;
let mo_basis =
MOBasis.of_hartree_fock hf
in
let fcif12 =
F12CI.make ~simulation ~frozen_core:false ~mo_basis ~aux_basis_filename ()
in
let ci = F12CI.ci fcif12 in
Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion simulation);
let _, e_cif12 = F12CI.eigensystem fcif12 in
Format.fprintf ppf "FCI-F12 energy : %20.16f@." (e_cif12.{1} +. Simulation.nuclear_repulsion simulation);