mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
245 lines
6.3 KiB
OCaml
245 lines
6.3 KiB
OCaml
open Qputils
|
|
open Qptypes
|
|
|
|
(*
|
|
* Command-line arguments
|
|
* ----------------------
|
|
*)
|
|
|
|
let build_mask from upto n_int =
|
|
let from = MO_number.to_int from
|
|
and upto = MO_number.to_int upto
|
|
and n_int = N_int_number.to_int n_int
|
|
in
|
|
let rec build_mask bit = function
|
|
| 0 -> []
|
|
| i ->
|
|
if ( i = upto ) then
|
|
Bit.One::(build_mask Bit.One (i-1))
|
|
else if ( i = from ) then
|
|
Bit.One::(build_mask Bit.Zero (i-1))
|
|
else
|
|
bit::(build_mask bit (i-1))
|
|
in
|
|
let starting_bit =
|
|
if ( (upto >= n_int*64) || (upto < 0) ) then Bit.One
|
|
else Bit.Zero
|
|
in
|
|
build_mask starting_bit (n_int*64)
|
|
|> List.rev
|
|
|
|
|
|
|
|
type t = MO_class.t option
|
|
|
|
|
|
let set ~core ~inact ~act ~virt ~del =
|
|
|
|
let mo_num =
|
|
Ezfio.get_mo_basis_mo_num ()
|
|
in
|
|
|
|
let mo_class =
|
|
Array.init mo_num (fun i -> None)
|
|
in
|
|
|
|
(* Check input data *)
|
|
let apply_class l =
|
|
let rec apply_class t = function
|
|
| [] -> ()
|
|
| k::tail -> let i = MO_number.to_int k in
|
|
begin
|
|
match mo_class.(i-1) with
|
|
| None -> mo_class.(i-1) <- Some t ;
|
|
apply_class t tail;
|
|
| Some x -> failwith
|
|
(Printf.sprintf "Orbital %d is defined both in the %s and %s spaces"
|
|
i (MO_class.to_string x) (MO_class.to_string t))
|
|
end
|
|
in
|
|
match l with
|
|
| MO_class.Core x -> apply_class (MO_class.Core []) x
|
|
| MO_class.Inactive x -> apply_class (MO_class.Inactive []) x
|
|
| MO_class.Active x -> apply_class (MO_class.Active []) x
|
|
| MO_class.Virtual x -> apply_class (MO_class.Virtual []) x
|
|
| MO_class.Deleted x -> apply_class (MO_class.Deleted []) x
|
|
in
|
|
|
|
let check f x =
|
|
try f x with Invalid_argument a ->
|
|
begin
|
|
Printf.printf "Number of MOs: %d\n%!" mo_num;
|
|
raise (Invalid_argument a)
|
|
end
|
|
in
|
|
|
|
let core = check MO_class.create_core core in
|
|
let inact = check MO_class.create_inactive inact in
|
|
let act = check MO_class.create_active act in
|
|
let virt = check MO_class.create_virtual virt in
|
|
let del = check MO_class.create_deleted del in
|
|
|
|
apply_class core ;
|
|
apply_class inact ;
|
|
apply_class act ;
|
|
apply_class virt ;
|
|
apply_class del ;
|
|
|
|
|
|
|
|
for i=1 to (Array.length mo_class)
|
|
do
|
|
if (mo_class.(i-1) = None) then
|
|
failwith (Printf.sprintf "Orbital %d is not specified (mo_num = %d)" i mo_num)
|
|
done;
|
|
|
|
|
|
(* Debug output *)
|
|
MO_class.to_string core |> print_endline ;
|
|
MO_class.to_string inact |> print_endline ;
|
|
MO_class.to_string act |> print_endline ;
|
|
MO_class.to_string virt |> print_endline ;
|
|
MO_class.to_string del |> print_endline ;
|
|
|
|
let data =
|
|
Array.to_list mo_class
|
|
|> List.map (fun x -> match x with
|
|
|None -> assert false
|
|
| Some x -> MO_class.to_string x
|
|
)
|
|
in
|
|
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
|
|
|> Ezfio.set_mo_basis_mo_class
|
|
|
|
|
|
|
|
let get () =
|
|
|
|
let data =
|
|
match Input.Electrons.read () with
|
|
| None -> failwith "Unable to read electrons"
|
|
| Some x -> x
|
|
in
|
|
let elec_alpha_num =
|
|
Elec_alpha_number.to_int data.Input.Electrons.elec_alpha_num
|
|
and elec_beta_num =
|
|
Elec_beta_number.to_int data.Input.Electrons.elec_beta_num
|
|
in
|
|
|
|
let data =
|
|
match Input.Mo_basis.read () with
|
|
| None -> failwith "Unable to read MOs"
|
|
| Some x -> x
|
|
in
|
|
|
|
let mo_num =
|
|
MO_number.to_int data.Input.Mo_basis.mo_num
|
|
in
|
|
|
|
|
|
let n_int =
|
|
try N_int_number.of_int (Ezfio.get_determinants_n_int ())
|
|
with _ -> Bitlist.n_int_of_mo_num mo_num
|
|
in
|
|
|
|
Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num;
|
|
Printf.printf "MO : %d\n" mo_num;
|
|
Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);
|
|
|
|
|
|
let rec work ?(core="[") ?(inact="[") ?(act="[") ?(virt="[") ?(del="[") i l =
|
|
match l with
|
|
| [] ->
|
|
let (core, inact, act, virt, del) =
|
|
(core ^"]",
|
|
inact ^"]",
|
|
act ^"]",
|
|
virt ^"]",
|
|
del ^"]")
|
|
in
|
|
set ~core ~inact ~act ~virt ~del
|
|
| (MO_class.Core _) :: rest ->
|
|
work ~core:(Printf.sprintf "%s,%d" core i) ~inact ~act ~virt ~del (i+1) rest
|
|
| (MO_class.Inactive _) :: rest ->
|
|
work ~inact:(Printf.sprintf "%s,%d" inact i) ~core ~act ~virt ~del (i+1) rest
|
|
| (MO_class.Active _) :: rest ->
|
|
work ~act:(Printf.sprintf "%s,%d" act i) ~inact ~core ~virt ~del (i+1) rest
|
|
| (MO_class.Virtual _) :: rest ->
|
|
work ~virt:(Printf.sprintf "%s,%d" virt i) ~inact ~act ~core ~del (i+1) rest
|
|
| (MO_class.Deleted _) :: rest ->
|
|
work ~del:(Printf.sprintf "%s,%d" del i) ~inact ~act ~virt ~core (i+1) rest
|
|
in
|
|
work 1 (Array.to_list data.Input.Mo_basis.mo_class)
|
|
|
|
|
|
|
|
let run ~q ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
|
|
|
|
Ezfio.set_file ezfio_filename ;
|
|
if not (Ezfio.has_mo_basis_mo_num ()) then
|
|
failwith "mo_basis/mo_num not found" ;
|
|
|
|
if q then
|
|
get ()
|
|
else
|
|
set ~core ~inact ~act ~virt ~del
|
|
|
|
|
|
|
|
let () =
|
|
let open Command_line in
|
|
begin
|
|
"Set the orbital classes in an EZFIO directory. The range of MOs has the form : \"[36-53,72-107,126-131]\"."
|
|
|> set_footer_doc ;
|
|
|
|
[ { opt=Optional ; short='c'; long="core";
|
|
arg=With_arg "<range>";
|
|
doc="Range of core MOs." };
|
|
|
|
{ opt=Optional ; short='i'; long="inact";
|
|
arg=With_arg "<range>";
|
|
doc="Range of inactive MOs." };
|
|
|
|
{ opt=Optional ; short='a'; long="act";
|
|
arg=With_arg "<range>";
|
|
doc="Range of active MOs." };
|
|
|
|
{ opt=Optional ; short='v'; long="virt";
|
|
arg=With_arg "<range>";
|
|
doc="Range of virtual MOs." };
|
|
|
|
{ opt=Optional ; short='d'; long="del";
|
|
arg=With_arg "<range>";
|
|
doc="Range of deleted MOs." };
|
|
|
|
{ opt=Optional ; short='q'; long="query";
|
|
arg=Without_arg;
|
|
doc="Print the current MO classes." };
|
|
|
|
anonymous "EZFIO_DIR" Mandatory "EZFIO directory.";
|
|
] |> set_specs
|
|
end;
|
|
|
|
(* Handle options *)
|
|
|
|
let core = Command_line.get "core"
|
|
and inact = Command_line.get "inact"
|
|
and act = Command_line.get "act"
|
|
and virt = Command_line.get "virt"
|
|
and del = Command_line.get "del"
|
|
and q = Command_line.get_bool "query"
|
|
in
|
|
|
|
|
|
let ezfio_filename =
|
|
match Command_line.anon_args () with
|
|
| [x] -> x
|
|
| _ -> (Command_line.help () ; failwith "EZFIO_FILE is missing")
|
|
in
|
|
run ~q ?core ?inact ?act ?virt ?del ezfio_filename
|
|
|
|
|
|
|
|
|
|
|