39 lines
846 B
OCaml
39 lines
846 B
OCaml
open Core.Std
|
|
open Qptypes
|
|
|
|
let basis ()=
|
|
let ezfio_filename =
|
|
Sys.argv.(1)
|
|
in
|
|
if (not (Sys.file_exists_exn 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_exn 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
|
|
;;
|
|
|
|
basis ();;
|
|
mo ();; |