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qp2/ocaml/qp_print_basis.ml

61 lines
1.2 KiB
OCaml

open Qptypes
let basis () =
let ezfio_filename =
Sys.argv.(1)
in
if (not (Sys.file_exists ezfio_filename)) then
failwith "Error reading EZFIO file";
Ezfio.set_file ezfio_filename;
let basis =
match Input.Ao_basis.read () with
| Some basis -> basis
| _ -> failwith "Error reading basis set"
in
Input.Ao_basis.to_rst basis
|> Rst_string.to_string
|> print_endline
let mo () =
let ezfio_filename =
Sys.argv.(1)
in
if (not (Sys.file_exists ezfio_filename)) then
failwith "Error reading EZFIO file";
Ezfio.set_file ezfio_filename;
let mo_coef =
match Input.Mo_basis.read () with
| Some mo_coef -> mo_coef
| _ -> failwith "Error reading the mo set"
in
Input.Mo_basis.to_rst mo_coef
|> Rst_string.to_string
|> print_endline
let psi_det () =
let ezfio_filename =
Sys.argv.(1)
in
if (not (Sys.file_exists ezfio_filename)) then
failwith "Error reading EZFIO file";
Ezfio.set_file ezfio_filename;
let psi_det =
Input.Determinants_by_hand.read ()
in
match psi_det with
| Some psi_det ->
Input.Determinants_by_hand.to_rst psi_det
|> Rst_string.to_string
|> print_endline
| None -> ()
let () =
basis ();
mo ()
(* psi_det () *)