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qp2
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Started working on OCaml. Need to go further for qp_edit

This commit is contained in:
Anthony Scemama 2020-03-05 16:19:20 +01:00
parent df4c9431d0
commit bc04139a54
2 changed files with 71 additions and 43 deletions
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100
ocaml/Input_determinants_by_hand.ml
View File

@ -37,7 +37,9 @@ end = struct
} [@@deriving sexp]
;;
let get_default = Qpackage.get_ezfio_default "determinants";;
let get_default = Qpackage.get_ezfio_default "determinants"
let is_complex = lazy (Ezfio.get_nuclei_is_complex () )
let read_n_int () =
if not (Ezfio.has_determinants_n_int()) then
@ -48,12 +50,12 @@ end = struct
;
Ezfio.get_determinants_n_int ()
|> N_int_number.of_int
;;
let write_n_int n =
N_int_number.to_int n
|> Ezfio.set_determinants_n_int
;;
let read_bit_kind () =
@ -64,12 +66,12 @@ end = struct
;
Ezfio.get_determinants_bit_kind ()
|> Bit_kind.of_int
;;
let write_bit_kind b =
Bit_kind.to_int b
|> Ezfio.set_determinants_bit_kind
;;
let read_n_det () =
if not (Ezfio.has_determinants_n_det ()) then
@ -77,7 +79,7 @@ end = struct
;
Ezfio.get_determinants_n_det ()
|> Det_number.of_int
;;
let read_n_det_qp_edit () =
if not (Ezfio.has_determinants_n_det_qp_edit ()) then
@ -87,18 +89,18 @@ end = struct
end;
Ezfio.get_determinants_n_det_qp_edit ()
|> Det_number.of_int
;;
let write_n_det n =
Det_number.to_int n
|> Ezfio.set_determinants_n_det
;;
let write_n_det_qp_edit n =
let n_det = read_n_det () |> Det_number.to_int in
min n_det (Det_number.to_int n)
|> Ezfio.set_determinants_n_det_qp_edit
;;
let read_n_states () =
if not (Ezfio.has_determinants_n_states ()) then
@ -106,7 +108,7 @@ end = struct
;
Ezfio.get_determinants_n_states ()
|> States_number.of_int
;;
let write_n_states n =
let n_states =
@ -130,7 +132,7 @@ end = struct
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
|> Ezfio.set_determinants_state_average_weight
end
;;
let write_state_average_weight data =
let n_states =
@ -143,7 +145,7 @@ end = struct
in
Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_states |] ~data
|> Ezfio.set_determinants_state_average_weight
;;
let read_state_average_weight () =
let n_states =
@ -171,7 +173,7 @@ end = struct
|> Array.map Positive_float.of_float
in
(write_state_average_weight data; data)
;;
let read_expected_s2 () =
if not (Ezfio.has_determinants_expected_s2 ()) then
@ -186,12 +188,12 @@ end = struct
;
Ezfio.get_determinants_expected_s2 ()
|> Positive_float.of_float
;;
let write_expected_s2 s2 =
Positive_float.to_float s2
|> Ezfio.set_determinants_expected_s2
;;
let read_psi_coef ~read_only () =
if not (Ezfio.has_determinants_psi_coef ()) then
@ -200,19 +202,36 @@ end = struct
read_n_states ()
|> States_number.to_int
in
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| 1 ; n_states |]
~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
(
if Lazy.force is_complex then
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| 1 ; n_states |]
~data:(List.init (2*n_states) (fun i -> if (i=0) then 1. else 0. ))
|> Ezfio.set_determinants_psi_coef
else
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| 2 ; 1 ; n_states |]
~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
|> Ezfio.set_determinants_psi_coef_complex
)
end;
begin
if read_only then
Ezfio.get_determinants_psi_coef_qp_edit ()
begin
if Lazy.force is_complex then
Ezfio.get_determinants_psi_coef_complex_qp_edit ()
else
Ezfio.get_determinants_psi_coef_qp_edit ()
end
else
Ezfio.get_determinants_psi_coef ()
begin
if Lazy.force is_complex then
Ezfio.get_determinants_psi_coef_complex ()
else
Ezfio.get_determinants_psi_coef ()
end
end
|> Ezfio.flattened_ezfio
|> Array.map Det_coef.of_float
;;
let write_psi_coef ~n_det ~n_states c =
let n_det = Det_number.to_int n_det
@ -222,12 +241,23 @@ end = struct
and n_states =
States_number.to_int n_states
in
let r =
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
in
Ezfio.set_determinants_psi_coef r;
Ezfio.set_determinants_psi_coef_qp_edit r
;;
if Lazy.force is_complex then
begin
let r =
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| 2 ; n_det ; n_states |] ~data:c
in
Ezfio.set_determinants_psi_coef_complex r;
Ezfio.set_determinants_psi_coef_complex_qp_edit r
end
else
begin
let r =
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
in
Ezfio.set_determinants_psi_coef r;
Ezfio.set_determinants_psi_coef_qp_edit r
end
let read_psi_det ~read_only () =
@ -276,7 +306,7 @@ end = struct
|> Array.map (Determinant.of_int64_array
~n_int:(N_int_number.of_int n_int)
~alpha:n_alpha ~beta:n_beta )
;;
let write_psi_det ~n_int ~n_det d =
let data = Array.to_list d
@ -288,7 +318,7 @@ end = struct
in
Ezfio.set_determinants_psi_det r;
Ezfio.set_determinants_psi_det_qp_edit r
;;
let read ?(full=true) () =
@ -316,7 +346,7 @@ end = struct
else
(* No molecular orbitals, so no determinants *)
None
;;
let write ?(force=false)
{ n_int ;
@ -341,7 +371,7 @@ end = struct
write_psi_det ~n_int:n_int ~n_det:n_det psi_det
end;
write_state_average_weight state_average_weight
;;
let to_rst b =
@ -557,10 +587,8 @@ psi_det = %s
in
Generic_input_of_rst.evaluate_sexp t_of_sexp s
;;
let update_ndet n_det_new =
Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new);
@ -596,7 +624,7 @@ psi_det = %s
{ det with n_det = (Det_number.of_int n_det_new) }
in
write ~force:true new_det
;;
let extract_state istate =
Printf.printf "Extracting state %d\n" (States_number.to_int istate);
@ -628,7 +656,7 @@ psi_det = %s
{ det with n_states = (States_number.of_int 1) }
in
write ~force:true new_det
;;
let extract_states range =
Printf.printf "Extracting states %s\n" (Range.to_string range);
@ -673,7 +701,7 @@ psi_det = %s
{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
in
write ~force:true new_det
;;
end

14
ocaml/Input_mo_basis.ml
View File

@ -43,7 +43,7 @@ end = struct
mo_coef = Array.map (fun mo ->
Array.init (Array.length mo)
(fun i -> mo.(ordering.(i)))
) b.mo_coef
) b.mo_coef
}
let read_ao_md5 () =
@ -73,7 +73,7 @@ end = struct
let elec_alpha_num =
Ezfio.get_electrons_elec_alpha_num ()
in
let result =
let result =
Ezfio.get_mo_basis_mo_num ()
in
if result < elec_alpha_num then
@ -116,7 +116,7 @@ end = struct
let read_mo_coef () =
let a =
let a =
(
if Lazy.force is_complex then
Ezfio.get_mo_basis_mo_coef_complex ()
@ -129,7 +129,7 @@ end = struct
let mo_num = read_mo_num () |> MO_number.to_int in
let ao_num = (Array.length a)/mo_num in
Array.init mo_num (fun j ->
Array.sub a (j*ao_num) (ao_num)
Array.sub a (j*ao_num) (ao_num)
)
@ -247,7 +247,7 @@ mo_coef = %s
(b.mo_occ |> Array.to_list |> List.map
(MO_occ.to_string) |> String.concat ", " )
(b.mo_coef |> Array.map
(fun x-> Array.map MO_coef.to_string x |>
(fun x-> Array.map MO_coef.to_string x |>
Array.to_list |> String.concat "," ) |>
Array.to_list |> String.concat "\n" )
@ -285,7 +285,7 @@ mo_coef = %s
let write_mo_coef a =
let mo_num = Array.length a in
let ao_num =
let ao_num =
let x = Array.length a.(0) in
if Lazy.force is_complex then x/2 else x
in
@ -303,7 +303,7 @@ mo_coef = %s
|> Ezfio.set_mo_basis_mo_coef )
let write
let write
{ mo_num : MO_number.t ;
mo_label : MO_label.t;
mo_class : MO_class.t array;