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Fixing bug in qp_edit

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This commit is contained in:
Anthony Scemama 2019-08-23 18:14:12 +02:00
parent cc2e58448e
commit dced248acd
2 changed files with 16 additions and 9 deletions
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23
ocaml/Input_determinants_by_hand.ml
View File

@ -14,7 +14,7 @@ module Determinants_by_hand : sig
psi_det : Determinant.t array; psi_det : Determinant.t array;
state_average_weight : Positive_float.t array; state_average_weight : Positive_float.t array;
} [@@deriving sexp] } [@@deriving sexp]
val read : unit -> t option val read : ?full:bool -> unit -> t option
val write : t -> unit val write : t -> unit
val to_string : t -> string val to_string : t -> string
val to_rst : t -> Rst_string.t val to_rst : t -> Rst_string.t
@ -80,10 +80,11 @@ end = struct
;; ;;
let read_n_det_qp_edit () = let read_n_det_qp_edit () =
let n_det = read_n_det () |> Det_number.to_int in
if not (Ezfio.has_determinants_n_det_qp_edit ()) then if not (Ezfio.has_determinants_n_det_qp_edit ()) then
Ezfio.set_determinants_n_det_qp_edit n_det begin
; let n_det = read_n_det () |> Det_number.to_int in
Ezfio.set_determinants_n_det_qp_edit n_det
end;
Ezfio.get_determinants_n_det_qp_edit () Ezfio.get_determinants_n_det_qp_edit ()
|> Det_number.of_int |> Det_number.of_int
;; ;;
@ -266,7 +267,10 @@ end = struct
in in
assert (n_int = dim.(0)); assert (n_int = dim.(0));
assert (dim.(1) = 2); assert (dim.(1) = 2);
assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ()))); if read_only then
assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())))
else
assert (dim.(2) = (Det_number.to_int (read_n_det ())));
Array.init dim.(2) (fun i -> Array.init dim.(2) (fun i ->
Array.sub data (2*n_int*i) (2*n_int) ) Array.sub data (2*n_int*i) (2*n_int) )
|> Array.map (Determinant.of_int64_array |> Array.map (Determinant.of_int64_array
@ -287,11 +291,13 @@ end = struct
;; ;;
let read () = let read ?(full=true) () =
let n_det_qp_edit = read_n_det_qp_edit () in let n_det_qp_edit = read_n_det_qp_edit () in
let n_det = read_n_det () in let n_det = read_n_det () in
let read_only = n_det_qp_edit <> n_det in let read_only =
if full then false else n_det_qp_edit <> n_det
in
if (Ezfio.has_mo_basis_mo_num ()) then if (Ezfio.has_mo_basis_mo_num ()) then
try try
@ -656,7 +662,8 @@ psi_det = %s
j*n_det j*n_det
in in
for i=0 to (n_det-1) do for i=0 to (n_det-1) do
det.psi_coef.(!state_shift+i) <- det.psi_coef.(i+ishift) det.psi_coef.(!state_shift+i) <-
det.psi_coef.(i+ishift)
done done
end; end;
state_shift := !state_shift + n_det state_shift := !state_shift + n_det

2
scripts/ezfio_interface/qp_edit_template
View File

@ -79,7 +79,7 @@ let get s =
| Ao_basis -> | Ao_basis ->
f Ao_basis.(read, to_rst) f Ao_basis.(read, to_rst)
| Determinants_by_hand -> | Determinants_by_hand ->
f Determinants_by_hand.(read, to_rst) f Determinants_by_hand.(read ~full:false, to_rst)
{section_to_rst} {section_to_rst}
end end
with with