mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Changing qp_set_mo_class.ml. Not finished yet
This commit is contained in:
parent
7a9316df55
commit
cb509d2d93
45
ocaml/MO_class.ml
Normal file
45
ocaml/MO_class.ml
Normal file
@ -0,0 +1,45 @@
|
||||
open Core.Std;;
|
||||
open Qptypes ;;
|
||||
|
||||
type t =
|
||||
| Core of MO_number.t list
|
||||
| Inactive of MO_number.t list
|
||||
| Active of MO_number.t list
|
||||
| Virtual of MO_number.t list
|
||||
| Deleted of MO_number.t list
|
||||
;;
|
||||
|
||||
|
||||
let to_string x =
|
||||
let print_list l =
|
||||
let s = List.map ~f:(fun x-> MO_number.to_int x |> string_of_int )l
|
||||
|> (String.concat ~sep:", ")
|
||||
in
|
||||
"("^s^")"
|
||||
in
|
||||
|
||||
match x with
|
||||
| Core l -> "Core : "^(print_list l)
|
||||
| Inactive l -> "Inactive : "^(print_list l)
|
||||
| Active l -> "Active : "^(print_list l)
|
||||
| Virtual l -> "Virtual : "^(print_list l)
|
||||
| Deleted l -> "Deleted : "^(print_list l)
|
||||
;;
|
||||
|
||||
let _mo_number_list_of_range range =
|
||||
Range.of_string range |> List.map ~f:MO_number.of_int
|
||||
;;
|
||||
|
||||
let create_core range = Core (_mo_number_list_of_range range) ;;
|
||||
let create_inactive range = Inactive (_mo_number_list_of_range range) ;;
|
||||
let create_active range = Active (_mo_number_list_of_range range) ;;
|
||||
let create_virtual range = Virtual (_mo_number_list_of_range range) ;;
|
||||
let create_deleted range = Deleted (_mo_number_list_of_range range) ;;
|
||||
|
||||
let to_bitlist holes particles =
|
||||
let mask = Bitlist.of_int64 (Int64.of_int 513) in
|
||||
let l = Bitlist.to_mo_number_list mask in
|
||||
let i = Inactive l in
|
||||
print_string (to_string i)
|
||||
;;
|
||||
|
||||
@ -10,8 +10,6 @@ $(error )
|
||||
endif
|
||||
|
||||
|
||||
EXECUTABLES=set_mo_class
|
||||
|
||||
LIBS=
|
||||
PKGS=
|
||||
OCAMLCFLAGS=-g
|
||||
@ -19,11 +17,12 @@ OCAMLBUILD=ocamlbuild -cflags $(OCAMLCFLAGS) -lflags -g
|
||||
MLFILES=$(wildcard *.ml) ezfio.ml qptypes.ml
|
||||
MLIFILES=$(wildcard *.mli)
|
||||
ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
|
||||
ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml))
|
||||
|
||||
|
||||
default: $(ALL_TESTS) executables
|
||||
|
||||
executables: $(patsubst %, %.native, $(EXECUTABLES))
|
||||
executables: $(ALL_EXE)
|
||||
|
||||
%.inferred.mli: $(MLFILES)
|
||||
$(OCAMLBUILD) $*.inferred.mli -cflags -i -use-ocamlfind $(PKGS)
|
||||
@ -48,4 +47,4 @@ ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml:
|
||||
$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio
|
||||
|
||||
clean:
|
||||
rm -rf _build
|
||||
rm -rf _build *.native *.byte
|
||||
|
||||
@ -91,6 +91,23 @@ let of_mo_number_list n_int l =
|
||||
Array.to_list a
|
||||
;;
|
||||
|
||||
let to_mo_number_list l =
|
||||
let a = Array.of_list l in
|
||||
let rec do_work accu = function
|
||||
| 0 -> accu
|
||||
| i ->
|
||||
begin
|
||||
let new_accu =
|
||||
match a.(i-1) with
|
||||
| Bit.One -> (MO_number.of_int i)::accu
|
||||
| Bit.Zero -> accu
|
||||
in
|
||||
do_work new_accu (i-1)
|
||||
end
|
||||
in
|
||||
do_work [] (List.length l)
|
||||
;;
|
||||
|
||||
|
||||
|
||||
(* logical operations on bit_list *)
|
||||
|
||||
83
ocaml/excitation.ml
Normal file
83
ocaml/excitation.ml
Normal file
@ -0,0 +1,83 @@
|
||||
open Core.Std;;
|
||||
open Qptypes;;
|
||||
|
||||
module Hole : sig
|
||||
type t
|
||||
val to_mo_class : t -> MO_class.t
|
||||
val of_mo_class : MO_class.t -> t
|
||||
end = struct
|
||||
type t = MO_class.t
|
||||
let of_mo_class x = x
|
||||
let to_mo_class x = x
|
||||
end
|
||||
|
||||
module Particle : sig
|
||||
type t
|
||||
val to_mo_class : t -> MO_class.t
|
||||
val of_mo_class : MO_class.t -> t
|
||||
end = struct
|
||||
type t = MO_class.t
|
||||
let of_mo_class x = x
|
||||
let to_mo_class x = x
|
||||
end
|
||||
|
||||
type t =
|
||||
| Single of Hole.t*Particle.t
|
||||
| Double of Hole.t*Particle.t*Hole.t*Particle.t
|
||||
;;
|
||||
|
||||
let failwith s = raise (Failure s)
|
||||
;;
|
||||
|
||||
let create_single ~hole ~particle =
|
||||
MO_class.(
|
||||
match (hole,particle) with
|
||||
| ( Core _, _ ) -> failwith "Holes can not be in core MOs"
|
||||
| ( _, Core _ ) -> failwith "Particles can not be in core MOs"
|
||||
| ( Deleted _, _ ) -> failwith "Holes can not be in deleted MOs"
|
||||
| ( _, Deleted _ ) -> failwith "Particles can not be in deleted MOs"
|
||||
| ( Virtual _, _ ) -> failwith "Holes can not be in virtual MOs"
|
||||
| ( _, Inactive _ ) -> failwith "Particles can not be in virtual MOs"
|
||||
| (h, p) -> Single ( (Hole.of_mo_class h), (Particle.of_mo_class p) )
|
||||
)
|
||||
;;
|
||||
|
||||
let double_of_singles s1 s2 =
|
||||
let (h1,p1) = match s1 with
|
||||
| Single (h,p) -> (h,p)
|
||||
| _ -> assert false
|
||||
and (h2,p2) = match s2 with
|
||||
| Single (h,p) -> (h,p)
|
||||
| _ -> assert false
|
||||
in
|
||||
Double (h1,p1,h2,p2)
|
||||
;;
|
||||
|
||||
let create_double ~hole1 ~particle1 ~hole2 ~particle2 =
|
||||
let s1 = create_single ~hole:hole1 ~particle:particle1
|
||||
and s2 = create_single ~hole:hole2 ~particle:particle2
|
||||
in
|
||||
double_of_singles s1 s2
|
||||
;;
|
||||
|
||||
let to_string = function
|
||||
| Single (h,p) ->
|
||||
[ "Single Exc. : [" ;
|
||||
(MO_class.to_string (Hole.to_mo_class h));
|
||||
"," ;
|
||||
(MO_class.to_string (Particle.to_mo_class p));
|
||||
"]"]
|
||||
|> String.concat ~sep:" "
|
||||
| Double (h1,p1,h2,p2) ->
|
||||
[ "Double Exc. : [" ;
|
||||
(MO_class.to_string (Hole.to_mo_class h1));
|
||||
"," ;
|
||||
(MO_class.to_string (Particle.to_mo_class p1));
|
||||
";" ;
|
||||
(MO_class.to_string (Hole.to_mo_class h2));
|
||||
"," ;
|
||||
(MO_class.to_string (Particle.to_mo_class p2));
|
||||
"]"]
|
||||
|> String.concat ~sep:" "
|
||||
;;
|
||||
|
||||
46
ocaml/mo_class.ml
Normal file
46
ocaml/mo_class.ml
Normal file
@ -0,0 +1,46 @@
|
||||
open Core.Std;;
|
||||
open Qptypes ;;
|
||||
|
||||
type t =
|
||||
| Core of MO_number.t list
|
||||
| Inactive of MO_number.t list
|
||||
| Active of MO_number.t list
|
||||
| Virtual of MO_number.t list
|
||||
| Deleted of MO_number.t list
|
||||
;;
|
||||
|
||||
|
||||
let to_string x =
|
||||
let print_list l =
|
||||
let s = List.map ~f:(fun x-> MO_number.to_int x |> string_of_int )l
|
||||
|> (String.concat ~sep:", ")
|
||||
in
|
||||
"("^s^")"
|
||||
in
|
||||
|
||||
match x with
|
||||
| Core l -> "Core : "^(print_list l)
|
||||
| Inactive l -> "Inactive : "^(print_list l)
|
||||
| Active l -> "Active : "^(print_list l)
|
||||
| Virtual l -> "Virtual : "^(print_list l)
|
||||
| Deleted l -> "Deleted : "^(print_list l)
|
||||
;;
|
||||
|
||||
let _mo_number_list_of_range range =
|
||||
Range.of_string range |> List.map ~f:MO_number.of_int
|
||||
;;
|
||||
|
||||
let create_core range = Core (_mo_number_list_of_range range) ;;
|
||||
let create_inactive range = Inactive (_mo_number_list_of_range range) ;;
|
||||
let create_active range = Active (_mo_number_list_of_range range) ;;
|
||||
let create_virtual range = Virtual (_mo_number_list_of_range range) ;;
|
||||
let create_deleted range = Deleted (_mo_number_list_of_range range) ;;
|
||||
|
||||
let to_bitlist x =
|
||||
match x with
|
||||
| Core l
|
||||
| Inactive l
|
||||
| Active l
|
||||
| Virtual l
|
||||
| Deleted l -> Bitlist.of_mo_number_list n_int l
|
||||
;;
|
||||
211
ocaml/qp_set_mo_class.ml
Normal file
211
ocaml/qp_set_mo_class.ml
Normal file
@ -0,0 +1,211 @@
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
|
||||
(*
|
||||
* 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
|
||||
;;
|
||||
|
||||
let apply_mask mask n_int mo_tot_num =
|
||||
let full_mask = build_mask (MO_number.of_int 1) (MO_number.of_int mo_tot_num) n_int in
|
||||
let occ_mask = build_mask (MO_number.of_int 1) (MO_number.of_int mo_tot_num) n_int in
|
||||
let virt_mask = Bitlist.not_operator occ_mask
|
||||
in
|
||||
let newmask = Bitlist.and_operator occ_mask mask
|
||||
in
|
||||
newmask |> Bitlist.to_string |> print_string;
|
||||
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
|
||||
Ezfio.set_bitmasks_bit_kind 8;
|
||||
Ezfio.set_bitmasks_n_mask_gen 1;
|
||||
let d = newmask
|
||||
|> Bitlist.to_int64_list
|
||||
in
|
||||
let rec append_d = function
|
||||
| 1 -> List.rev d
|
||||
| n -> d@(append_d (n-1))
|
||||
in
|
||||
let d = append_d 12 in
|
||||
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:d
|
||||
|> Ezfio.set_bitmasks_generators ;
|
||||
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let failure s =
|
||||
raise (Failure s)
|
||||
;;
|
||||
|
||||
type t =
|
||||
| Core
|
||||
| Inactive
|
||||
| Active
|
||||
| Virtual
|
||||
| Deleted
|
||||
| None
|
||||
;;
|
||||
|
||||
let t_to_string = function
|
||||
| Core -> "core"
|
||||
| Inactive -> "inactive"
|
||||
| Active -> "active"
|
||||
| Virtual -> "virtual"
|
||||
| Deleted -> "deleted"
|
||||
| None -> assert false
|
||||
;;
|
||||
|
||||
let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
|
||||
|
||||
Ezfio.set_file ezfio_filename ;
|
||||
if not (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
failure "mo_basis/mo_tot_num not found" ;
|
||||
|
||||
let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
|
||||
let n_int = N_int_number.of_int (Ezfio.get_determinants_n_int ()) in
|
||||
|
||||
|
||||
let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in
|
||||
|
||||
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) <- t ;
|
||||
apply_class t tail;
|
||||
| x -> failure
|
||||
(Printf.sprintf "Orbital %d is defined both in the %s and %s spaces"
|
||||
i (t_to_string x) (t_to_string t))
|
||||
end
|
||||
in
|
||||
match l with
|
||||
| MO_class.Core x -> apply_class Core x
|
||||
| MO_class.Inactive x -> apply_class Inactive x
|
||||
| MO_class.Active x -> apply_class Active x
|
||||
| MO_class.Virtual x -> apply_class Virtual x
|
||||
| MO_class.Deleted x -> apply_class Deleted x
|
||||
in
|
||||
|
||||
MO_class.create_core core |> apply_class ;
|
||||
MO_class.create_inactive inact |> apply_class ;
|
||||
MO_class.create_active act |> apply_class ;
|
||||
MO_class.create_virtual virt |> apply_class ;
|
||||
MO_class.create_deleted del |> apply_class ;
|
||||
|
||||
for i=1 to (Array.length mo_class)
|
||||
do
|
||||
if (mo_class.(i-1) = None) then
|
||||
failure (Printf.sprintf "Orbital %d is not specified (mo_tot_num = %d)" i mo_tot_num)
|
||||
done;
|
||||
|
||||
|
||||
MO_class.create_core core |> MO_class.to_string |> print_endline ;
|
||||
MO_class.create_inactive inact |> MO_class.to_string |> print_endline ;
|
||||
MO_class.create_active act |> MO_class.to_string |> print_endline ;
|
||||
MO_class.create_virtual virt |> MO_class.to_string |> print_endline ;
|
||||
MO_class.create_deleted del |> MO_class.to_string |> print_endline ;
|
||||
(*
|
||||
|
||||
|
||||
let inactive_mask = Range.of_string inact
|
||||
|> List.map ~f:MO_number.of_int
|
||||
|> Bitlist.of_mo_number_list n_int
|
||||
and active_mask =
|
||||
let s = Range.of_string act
|
||||
in
|
||||
List.map ~f:MO_number.of_int s
|
||||
|> Bitlist.of_mo_number_list n_int
|
||||
in
|
||||
let mask =
|
||||
Bitlist.not_operator inactive_mask
|
||||
|> Bitlist.and_operator active_mask
|
||||
in apply_mask mask n_int mo_tot_num
|
||||
*)
|
||||
;;
|
||||
|
||||
let ezfio_file =
|
||||
let failure filename =
|
||||
eprintf "'%s' is not an EZFIO file.\n%!" filename;
|
||||
exit 1
|
||||
in
|
||||
Command.Spec.Arg_type.create
|
||||
(fun filename ->
|
||||
match Sys.is_directory filename with
|
||||
| `Yes ->
|
||||
begin
|
||||
match Sys.is_file (filename / ".version") with
|
||||
| `Yes -> filename
|
||||
| _ -> failure filename
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
let default range =
|
||||
let failure filename =
|
||||
eprintf "'%s' is not a regular file.\n%!" filename;
|
||||
exit 1
|
||||
in
|
||||
Command.Spec.Arg_type.create
|
||||
(fun filename ->
|
||||
match Sys.is_directory filename with
|
||||
| `Yes ->
|
||||
begin
|
||||
match Sys.is_file (filename / ".version") with
|
||||
| `Yes -> filename
|
||||
| _ -> failure filename
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
empty
|
||||
+> flag "core" (optional string) ~doc:"range Range of core orbitals"
|
||||
+> flag "inact" (optional string) ~doc:"range Range of inactive orbitals"
|
||||
+> flag "act" (optional string) ~doc:"range Range of active orbitals"
|
||||
+> flag "virt" (optional string) ~doc:"range Range of virtual orbitals"
|
||||
+> flag "del" (optional string) ~doc:"range Range of deleted orbitals"
|
||||
+> anon ("ezfio_filename" %: ezfio_file)
|
||||
;;
|
||||
|
||||
let command =
|
||||
Command.basic
|
||||
~summary: "Set the orbital classes in an EZFIO directory"
|
||||
~readme:(fun () ->
|
||||
"The range of MOs has the form : \"[36-53,72-107,126-131]\"
|
||||
")
|
||||
spec
|
||||
(fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )
|
||||
;;
|
||||
|
||||
let () =
|
||||
Command.run command
|
||||
|
||||
|
||||
@ -7,6 +7,8 @@ open Core.Std;;
|
||||
* that should represent the list of integers
|
||||
* [ 37 ; 37 ; 38 ; ... ; 52 ; 53 ; 72 ; 73 ; ... ; 106 ; 107 ; 126 ; 127 ; ...
|
||||
* ; 130 ; 131 ]
|
||||
*
|
||||
* or it can be an integer
|
||||
*)
|
||||
|
||||
|
||||
@ -34,6 +36,10 @@ let expand_range r =
|
||||
;;
|
||||
|
||||
let of_string s =
|
||||
match s.[0] with
|
||||
| '0' | '1' | '2' | '3' | '4' | '5' | '6' | '7' | '8' | '9' ->
|
||||
[ int_of_string s ]
|
||||
| _ ->
|
||||
assert (s.[0] = '[') ;
|
||||
assert (s.[(String.length s)-1] = ']') ;
|
||||
let s = String.sub s 1 ((String.length s) - 2) in
|
||||
|
||||
@ -1,170 +0,0 @@
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
|
||||
(*
|
||||
* 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
|
||||
;;
|
||||
|
||||
let mo_tot_num = ref 0;;
|
||||
let n_int = ref (N_int_number.of_int 1);;
|
||||
|
||||
let apply_mask mask =
|
||||
let full_mask = build_mask (MO_number.of_int 1) (MO_number.of_int !mo_tot_num) !n_int
|
||||
in
|
||||
let newmask = Bitlist.and_operator full_mask mask
|
||||
in
|
||||
(* TODO *)
|
||||
newmask |> Bitlist.to_string |> print_endline;
|
||||
string_of_int !mo_tot_num |> print_endline;
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let failure s =
|
||||
raise (Failure s)
|
||||
;;
|
||||
|
||||
let run ?active ?(inactive="[]") ezfio_filename =
|
||||
|
||||
Ezfio.set_file ezfio_filename ;
|
||||
if not (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
failure "mo_basis/mo_tot_num not found" ;
|
||||
|
||||
mo_tot_num := Ezfio.get_mo_basis_mo_tot_num () ;
|
||||
n_int := N_int_number.of_int (Ezfio.get_determinants_n_int ()) ;
|
||||
|
||||
let inactive_mask = Range.of_string inactive
|
||||
|> List.map ~f:MO_number.of_int
|
||||
|> Bitlist.of_mo_number_list !n_int
|
||||
and active_mask =
|
||||
let s =
|
||||
match active with
|
||||
| Some range -> Range.of_string range
|
||||
| None -> Range.of_string ("[1-"^(Int.to_string !mo_tot_num)^"]")
|
||||
in
|
||||
List.map ~f:MO_number.of_int s
|
||||
|> Bitlist.of_mo_number_list !n_int
|
||||
in
|
||||
let mask =
|
||||
Bitlist.not_operator inactive_mask
|
||||
|> Bitlist.and_operator active_mask
|
||||
in apply_mask mask
|
||||
;;
|
||||
|
||||
let ezfio_file =
|
||||
let failure filename =
|
||||
eprintf "'%s' is not an EZFIO file.\n%!" filename;
|
||||
exit 1
|
||||
in
|
||||
Command.Spec.Arg_type.create
|
||||
(fun filename ->
|
||||
match Sys.is_directory filename with
|
||||
| `Yes ->
|
||||
begin
|
||||
match Sys.is_file (filename / ".version") with
|
||||
| `Yes -> filename
|
||||
| _ -> failure filename
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
let default range =
|
||||
let failure filename =
|
||||
eprintf "'%s' is not a regular file.\n%!" filename;
|
||||
exit 1
|
||||
in
|
||||
Command.Spec.Arg_type.create
|
||||
(fun filename ->
|
||||
match Sys.is_directory filename with
|
||||
| `Yes ->
|
||||
begin
|
||||
match Sys.is_file (filename / ".version") with
|
||||
| `Yes -> filename
|
||||
| _ -> failure filename
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
empty
|
||||
+> flag "inactive" (optional string) ~doc:"range Range of inactive orbitals"
|
||||
+> flag "active" (optional string) ~doc:"range Range of active orbitals"
|
||||
+> anon ("ezfio_filename" %: ezfio_file)
|
||||
;;
|
||||
|
||||
let command =
|
||||
Command.basic
|
||||
~summary: "Set the active/inactive orbitals in an EZFIO directory"
|
||||
~readme:(fun () ->
|
||||
"The range of MOs has the form : \"[36-53,72-107,126-131]\"
|
||||
")
|
||||
spec
|
||||
(fun inactive active ezfio_filename () -> run ?inactive
|
||||
?active ezfio_filename )
|
||||
;;
|
||||
|
||||
let () =
|
||||
Command.run command
|
||||
|
||||
|
||||
(*
|
||||
let test_module () =
|
||||
let { Ezfio.rank ; Ezfio.dim ; Ezfio.data } = Ezfio.get_bitmasks_generators () in
|
||||
let test =
|
||||
Ezfio.flattened_ezfio_data data
|
||||
|> Array.to_list
|
||||
|> List.map Int64.of_int
|
||||
|> Bitlist.of_int64_list
|
||||
in
|
||||
print_string (Bitlist.to_string test);
|
||||
print_newline ();
|
||||
print_string (string_of_int (String.length (Bitlist.to_string test)));
|
||||
print_newline ();
|
||||
|
||||
let a = Bitlist.of_int64_list ([-1L;0L])
|
||||
and b = Bitlist.of_int64_list ([128L;127L])
|
||||
in begin
|
||||
print_newline ();
|
||||
print_newline ();
|
||||
Bitlist.to_string a |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.to_string b |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.and_operator a b |> Bitlist.to_string |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.or_operator a b |> Bitlist.to_string |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.xor_operator a b |> Bitlist.to_string |> print_string;
|
||||
end
|
||||
;;
|
||||
*)
|
||||
|
||||
(*test_module ();;*)
|
||||
20
ocaml/test_excitation.ml
Normal file
20
ocaml/test_excitation.ml
Normal file
@ -0,0 +1,20 @@
|
||||
let test_module () =
|
||||
let c = MO_class.create_core "[1-4]" in
|
||||
let i = MO_class.create_inactive "[5-8]" in
|
||||
let a = MO_class.create_active "[9-13]" in
|
||||
let v = MO_class.create_virtual "[14-18]" in
|
||||
let d = MO_class.create_deleted "[18-20]" in
|
||||
c |> MO_class.to_string |> print_endline ;
|
||||
i |> MO_class.to_string |> print_endline ;
|
||||
a |> MO_class.to_string |> print_endline ;
|
||||
v |> MO_class.to_string |> print_endline ;
|
||||
d |> MO_class.to_string |> print_endline ;
|
||||
|
||||
let b1 = Excitation.create_single i v in
|
||||
Excitation.to_string b1 |> print_endline;
|
||||
|
||||
let b2 = Excitation.create_double i v i a in
|
||||
Excitation.to_string b2 |> print_endline;
|
||||
;;
|
||||
|
||||
test_module () ;;
|
||||
@ -103,7 +103,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
|
||||
! Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
||||
! 3rd index is :
|
||||
! * 1 : hole for single exc
|
||||
! * 1 : particle for single exc
|
||||
! * 2 : particle for single exc
|
||||
! * 3 : hole for 1st exc of double
|
||||
! * 4 : particle for 1st exc of double
|
||||
! * 5 : hole for 2dn exc of double
|
||||
|
||||
Loading…
Reference in New Issue
Block a user