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Started working on OCaml. Need to go further for qp_edit

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

14
ocaml/Input_mo_basis.ml
View File

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