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QCaml basis set OK

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This commit is contained in:
Anthony Scemama 2020-10-10 11:30:40 +02:00
parent 85fd543d1b
commit 530f85c7a8
1 changed files with 30 additions and 29 deletions
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59
qcaml-tools/quack_input.ml
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@ -15,6 +15,33 @@ let speclist = [
"File containing the nuclear coordinates") ;
]
let print_basis nuclei basis =
(*
let open Printf in
*)
let g_basis = Qcaml.Gaussian.Basis.general_basis basis in
let dict =
Array.to_list nuclei
|> List.mapi (fun i (e, _) ->
(i+1), List.assoc e g_basis
)
in
List.iter (fun (i,b) ->
Format.printf "%d %d\n" i (Array.length b);
Array.iter (fun x ->
Format.printf "%a" Qcaml.Gaussian.General_basis.pp_gcs x) b
) dict
(*
List.iteri (fun atom_number (_element, _basis) ->
printf "%3d %3d\n" (atom_number+1) 0;
) basis
*)
let run () =
let basis_file =
match !basis_file with
@ -27,42 +54,16 @@ let run () =
in
let nuclei =
Qcaml.Nuclei.of_xyz_file nuclei_file
Qcaml.Particles.Nuclei.of_xyz_file nuclei_file
in
let basis =
QCaml.Gaussian_basis.of_nuclei_and_basis_filename nuclei basis_file
|> QCaml.Gaussian_basis.general_basis
Qcaml.Gaussian.Basis.of_nuclei_and_basis_filename ~nuclei basis_file
in
(* Print basis *)
Format.printf "%a" QCaml.Gaussian_basis.pp basis;
print_basis nuclei basis;
()
(*
List.map (fun (element, shell) ->
Simulation.of_filenames ?range_separation ?charge ?multiplicity
~nuclei:nuclei_file basis_file
in
print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
print_endline "Nuclear repulsion : ";
print_float @@ Simulation.nuclear_repulsion s; print_newline ();
print_endline @@ Basis.to_string @@ Simulation.basis s;
let ao_basis = Simulation.ao_basis s in
let overlap = AOBasis.overlap ao_basis in
let eN_ints = AOBasis.eN_ints ao_basis in
let kin_ints = AOBasis.kin_ints ao_basis in
let ee_ints = AOBasis.ee_ints ao_basis in
Overlap.to_file ~filename:("Ov.dat") overlap;
NucInt.to_file ~filename:("Nuc.dat") eN_ints;
KinInt.to_file ~filename:("Kin.dat") kin_ints;
ERI.to_file ~filename:("ERI.dat") ee_ints;
match range_separation with
| Some _mu ->
ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
| None -> ()
*)
let () =
let usage_msg = "Available options:" in