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Faster determinants in OCaml
This commit is contained in:
parent
6ee1e7b49e
commit
00f7397a47
210
ocaml/Bitlist.ml
210
ocaml/Bitlist.ml
@ -7,82 +7,61 @@ Type for bits strings
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list of Bits
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*)
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type t = Bit.t list
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type t = int64 array
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let n_int = Array.length
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(* Create a zero bit list *)
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let zero n_int =
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Array.make (N_int_number.to_int n_int) 0L
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(* String representation *)
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let to_string b =
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let rec do_work accu = function
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| [] -> accu
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| head :: tail ->
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let new_accu = (Bit.to_string head) ^ accu
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in do_work new_accu tail
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let int64_to_string x =
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String.init 64 (fun i ->
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if Int64.logand x @@ Int64.shift_left 1L i <> 0L then
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'+'
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else
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'-')
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in
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do_work "" b
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Array.map int64_to_string b
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|> Array.to_list
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|> String.concat ""
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let of_string ?(zero='0') ?(one='1') s =
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List.init (String.length s) (String.get s)
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|> List.rev_map ( fun c ->
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if (c = zero) then Bit.Zero
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else if (c = one) then Bit.One
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else (failwith ("Error in bitstring ") ) )
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let n_int = ( (String.length s - 1) lsr 6 ) + 1 in
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let result = Array.make n_int 0L in
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String.iteri (fun i c ->
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if c = one then
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begin
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let iint = i lsr 6 in (* i / 64 *)
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let k = i - (iint lsl 6) in
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result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
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end) s;
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result
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let of_string_mp s =
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List.init (String.length s) (String.get s)
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|> List.rev_map (function
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| '-' -> Bit.Zero
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| '+' -> Bit.One
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| _ -> failwith ("Error in bitstring ") )
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let of_string_mp = of_string ~zero:'-' ~one:'+'
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(* Create a bit list from an int64 *)
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let of_int64 i =
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let rec do_work accu = function
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| 0L -> Bit.Zero :: accu |> List.rev
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| 1L -> Bit.One :: accu |> List.rev
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| i ->
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let b =
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match (Int64.logand i 1L ) with
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| 0L -> Bit.Zero
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| 1L -> Bit.One
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| _ -> raise (Failure "i land 1 not in (0,1)")
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in
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do_work (b :: accu) (Int64.shift_right_logical i 1)
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in
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let adjust_length result =
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let rec do_work accu = function
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| 64 -> List.rev accu
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| i when i>64 -> raise (Failure "Error in of_int64 > 64")
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| i when i<0 -> raise (Failure "Error in of_int64 < 0")
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| i -> do_work (Bit.Zero :: accu) (i+1)
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in
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do_work (List.rev result) (List.length result)
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in
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adjust_length (do_work [] i)
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let of_int64 i = [| i |]
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(* Create an int64 from a bit list *)
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let to_int64 l =
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assert ( (List.length l) <= 64) ;
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let rec do_work accu = function
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| [] -> accu
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| Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail
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| Bit.One::tail -> do_work Int64.(logor one (shift_left accu 1)) tail
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in do_work Int64.zero (List.rev l)
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let to_int64 = function
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| [| i |] -> i
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| _ -> failwith "N_int > 1"
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(* Create a bit list from an array of int64 *)
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external of_int64_array : int64 array -> t = "%identity"
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external to_int64_array : t -> int64 array = "%identity"
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(* Create a bit list from a list of int64 *)
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let of_int64_list l =
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List.map of_int64 l
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|> List.concat
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(* Create a bit list from an array of int64 *)
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let of_int64_array l =
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Array.map of_int64 l
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|> Array.to_list
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|> List.concat
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Array.of_list l |> of_int64_array
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(* Compute n_int *)
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@ -91,100 +70,63 @@ let n_int_of_mo_num mo_num =
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N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
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(* Create a zero bit list *)
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let zero n_int =
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let n_int = N_int_number.to_int n_int in
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let a = Array.init n_int (fun i-> 0L) in
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of_int64_list ( Array.to_list a )
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(* Create an int64 list from a bit list *)
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let to_int64_list l =
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let rec do_work accu buf counter = function
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| [] ->
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begin
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match buf with
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| [] -> accu
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| _ -> (List.rev buf)::accu
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end
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| i::tail ->
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if (counter < 64) then
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do_work accu (i::buf) (counter+1) tail
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else
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do_work ( (List.rev (i::buf))::accu) [] 1 tail
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in
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let l = do_work [] [] 1 l
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in
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List.rev_map to_int64 l
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to_int64_array l |> Array.to_list
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(* Create an array of int64 from a bit list *)
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let to_int64_array l =
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to_int64_list l
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|> Array.of_list
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(* Create a bit list from a list of MO indices *)
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let of_mo_number_list n_int l =
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let n_int = N_int_number.to_int n_int in
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let length = n_int*64 in
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let a = Array.make length (Bit.Zero) in
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List.iter (fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
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Array.to_list a
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let result = zero n_int in
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List.iter (fun j ->
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let i = (MO_number.to_int j) - 1 in
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let iint = i lsr 6 in (* i / 64 *)
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let k = i - (iint lsl 6) in
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result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
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) l;
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result
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let to_mo_number_list l =
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let a = Array.of_list l in
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let mo_num = MO_number.get_max () in
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let rec do_work accu = function
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| 0 -> accu
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| i ->
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begin
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let new_accu =
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match a.(i-1) with
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| Bit.One -> (MO_number.of_int ~max:mo_num i)::accu
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| Bit.Zero -> accu
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let rec aux_one x shift accu = function
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| -1 -> accu
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| i -> if Int64.logand x (Int64.shift_left 1L i) <> 0L then
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aux_one x shift ( (i+shift) ::accu) (i-1)
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else
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aux_one x shift accu (i-1)
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in
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do_work new_accu (i-1)
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end
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in
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do_work [] (List.length l)
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Array.mapi (fun i x ->
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let shift = (i lsr 6) lsl 6 + 1 in
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aux_one x shift [] 63
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) l
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|> Array.to_list
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|> List.concat
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|> List.map MO_number.of_int
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(* logical operations on bit_list *)
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let logical_operator2 op a b =
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let rec do_work_binary result a b =
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match a, b with
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| [], [] -> result
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| [], _ | _ , [] -> raise (Failure "Lists should have same length")
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| (ha::ta), (hb::tb) ->
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let newbit = op ha hb
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in do_work_binary (newbit::result) ta tb
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let and_operator a b = Array.map2 Int64.logand a b
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let xor_operator a b = Array.map2 Int64.logxor a b
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let or_operator a b = Array.map2 Int64.logor a b
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let not_operator b = Array.map Int64.lognot b
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let pop_sign =
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let mask =
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(Int64.pred (Int64.shift_left 1L 63))
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in
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List.rev (do_work_binary [] a b)
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let logical_operator1 op b =
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let rec do_work_unary result b =
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match b with
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| [] -> result
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| (hb::tb) ->
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let newbit = op hb
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in do_work_unary (newbit::result) tb
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in
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List.rev (do_work_unary [] b)
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let and_operator a b = logical_operator2 Bit.and_operator a b
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let xor_operator a b = logical_operator2 Bit.xor_operator a b
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let or_operator a b = logical_operator2 Bit.or_operator a b
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let not_operator b = logical_operator1 Bit.not_operator b
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fun x -> Int64.logand mask x
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let popcnt b =
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List.fold_left (fun accu -> function
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| Bit.One -> accu+1
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| Bit.Zero -> accu
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Array.fold_left (fun accu x ->
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if x >= 0L then
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accu + (Z.popcount @@ Z.of_int64 x)
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else
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accu + 1 + (Z.popcount @@ Z.of_int64 (pop_sign x))
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) 0 b
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@ -1,4 +1,4 @@
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type t = Bit.t list
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type t
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(** The zero bit list *)
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val zero : Qptypes.N_int_number.t -> t
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@ -25,19 +25,6 @@ let to_bitlist_couple x =
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in (xa,xb)
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let bitlist_to_string ~mo_num x =
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let len =
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MO_number.to_int mo_num
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in
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let s =
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List.map (function
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| Bit.Zero -> "-"
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| Bit.One -> "+"
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) x
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|> String.concat ""
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in
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String.sub s 0 len
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let of_int64_array ~n_int ~alpha ~beta x =
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@ -48,37 +35,29 @@ let of_int64_array ~n_int ~alpha ~beta x =
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in
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if ( (Bitlist.popcnt a) <> alpha) then
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begin
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let mo_num = MO_number.get_max () in
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let mo_num = MO_number.of_int mo_num ~max:mo_num in
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failwith (Printf.sprintf "Expected %d electrons in alpha determinant
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%s" alpha (bitlist_to_string ~mo_num:mo_num a) )
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%s" alpha (Bitlist.to_string a) )
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end;
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if ( (Bitlist.popcnt b) <> beta ) then
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begin
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let mo_num = MO_number.get_max () in
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let mo_num = MO_number.of_int mo_num ~max:mo_num in
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failwith (Printf.sprintf "Expected %d electrons in beta determinant
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%s" beta (bitlist_to_string ~mo_num:mo_num b) )
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%s" beta (Bitlist.to_string b) )
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end;
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x
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let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
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let of_bitlist_couple ~n_int ~alpha ~beta (xa,xb) =
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let ba, bb =
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Bitlist.to_int64_array xa ,
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Bitlist.to_int64_array xb
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and n_int =
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match n_int with
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| Some x -> x
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| None -> Bitlist.n_int_of_mo_num (List.length xa)
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in
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of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
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let to_string ~mo_num x =
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let (xa,xb) = to_bitlist_couple x in
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[ " " ; bitlist_to_string ~mo_num xa ; "\n" ;
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" " ; bitlist_to_string ~mo_num xb ]
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[ " " ; Bitlist.to_string xa ; "\n" ;
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" " ; Bitlist.to_string xb ]
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|> String.concat ""
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@ -24,7 +24,7 @@ val to_alpha_beta : t -> (int64 array)*(int64 array)
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val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
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(** Create from a bit list *)
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val of_bitlist_couple : ?n_int:Qptypes.N_int_number.t ->
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val of_bitlist_couple : n_int:Qptypes.N_int_number.t ->
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alpha:Qptypes.Elec_alpha_number.t ->
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beta:Qptypes.Elec_beta_number.t ->
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Bitlist.t * Bitlist.t -> t
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@ -472,6 +472,7 @@ psi_det = %s
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(* Handle determinants *)
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let psi_det =
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let n_int = N_int_number.of_int @@ (MO_number.get_max () - 1) / 64 + 1 in
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let n_alpha = Ezfio.get_electrons_elec_alpha_num ()
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|> Elec_alpha_number.of_int
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and n_beta = Ezfio.get_electrons_elec_beta_num ()
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@ -484,7 +485,7 @@ psi_det = %s
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let newdet =
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(Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
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Bitlist.of_string ~zero:'-' ~one:'+' beta)
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|> Determinant.of_bitlist_couple ~alpha:n_alpha ~beta:n_beta
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|> Determinant.of_bitlist_couple ~n_int ~alpha:n_alpha ~beta:n_beta
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|> Determinant.sexp_of_t
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|> Sexplib.Sexp.to_string
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in
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@ -492,9 +493,11 @@ psi_det = %s
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end
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| _::tail -> read_dets accu tail
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in
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(*
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let dets =
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List.map String_ext.rev dets
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in
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*)
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let a =
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read_dets [] dets
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|> String.concat ""
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@ -1,4 +1,4 @@
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true: package(cryptokit,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
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true: package(cryptokit,zarith,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
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true: thread
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false: profile
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<*byte> : linkdep(c_bindings.o), custom
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@ -112,9 +112,9 @@ let set ~core ~inact ~act ~virt ~del =
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and av = Excitation.create_single act virt
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in
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let single_excitations = [ ia ; aa ; av ]
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|> List.map (fun x ->
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|> List.map (fun z ->
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let open Excitation in
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match x with
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match z with
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| Single (x,y) ->
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( MO_class.to_bitlist n_int (Hole.to_mo_class x),
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MO_class.to_bitlist n_int (Particle.to_mo_class y) )
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@ -187,9 +187,10 @@ let set ~core ~inact ~act ~virt ~del =
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match aa with
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| Double _ -> assert false
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| Single (x,y) ->
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Bitlist.to_int64_list
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( MO_class.to_bitlist n_int ( Hole.to_mo_class x) ) @
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Bitlist.to_int64_list
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( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
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|> Bitlist.to_int64_list
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in
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Ezfio.set_bitmasks_n_mask_cas 1;
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
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@ -85,7 +85,7 @@ subroutine run_selection_slave(thread,iproc,energy)
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if(ctask > 0) then
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call sort_selection_buffer(buf)
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! call merge_selection_buffers(buf,buf2)
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print *, task_id(1), pt2(1), buf%cur, ctask
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!print *, task_id(1), pt2(1), buf%cur, ctask
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call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
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! buf%mini = buf2%mini
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pt2(:) = 0d0
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@ -36,24 +36,24 @@ function run_stoch() {
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.30496 1.e-4
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run_stoch -199.30486 1.e-4
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}
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@test "NH3" { # 10.6657s
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qp set_file nh3.ezfio
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.244753429144986 1.e-5
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run -56.244753429144986 1.e-4
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}
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@test "DHNO" { # 11.4721s
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qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.459020029816 1.e-5
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run -130.459020029816 1.e-4
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}
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@test "HCO" { # 12.2868s
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qp set_file hco.ezfio
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run -113.297494345682 2.e-05
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run -113.297494345682 1.e-4
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}
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@test "H2O2" { # 12.9214s
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@ -65,82 +65,82 @@ function run_stoch() {
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@test "HBO" { # 13.3144s
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run -100.214185815312 1.e-5
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run -100.212829869715 1.e-4
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}
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@test "H2O" { # 11.3727s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2o.ezfio
|
||||
run -76.2359268957699 2.e-5
|
||||
run -76.2359268957699 1.e-4
|
||||
}
|
||||
|
||||
@test "ClO" { # 13.3755s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clo.ezfio
|
||||
run -534.546005867797 5.e-5
|
||||
run -534.545881614967 1.e-4
|
||||
}
|
||||
|
||||
@test "SO" { # 13.4952s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so.ezfio
|
||||
run -26.0124797722154 1.e-5
|
||||
run -26.0158153138924 1.e-4
|
||||
}
|
||||
|
||||
@test "H2S" { # 13.6745s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2s.ezfio
|
||||
run -398.859480581924 1.e-5
|
||||
run -398.859168655255 1.e-4
|
||||
}
|
||||
|
||||
@test "OH" { # 13.865s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file oh.ezfio
|
||||
run -75.6119887538831 1.e-05
|
||||
run -75.6120779012574 1.e-4
|
||||
}
|
||||
|
||||
@test "SiH2_3B1" { # 13.938ss
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih2_3b1.ezfio
|
||||
run -290.017539006762 1.e-5
|
||||
run -290.017539006762 1.e-4
|
||||
}
|
||||
|
||||
@test "H3COH" { # 14.7299s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h3coh.ezfio
|
||||
run -115.205054063687 1.e-5
|
||||
run -115.205941463667 1.e-4
|
||||
}
|
||||
|
||||
@test "SiH3" { # 15.99s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih3.ezfio
|
||||
run -5.57269434557089 2.e-05
|
||||
run -5.57241217753818 1.e-4
|
||||
}
|
||||
|
||||
@test "CH4" { # 16.1612s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file ch4.ezfio
|
||||
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
||||
run -40.2409059687324 2.e-5
|
||||
run -40.2409678239136 1.e-4
|
||||
}
|
||||
|
||||
@test "ClF" { # 16.8864s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clf.ezfio
|
||||
run -559.170406471496 1.e-5
|
||||
run -559.170272077166 1.e-4
|
||||
}
|
||||
|
||||
@test "SO2" { # 17.5645s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so2.ezfio
|
||||
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
||||
run -41.5746738713298 5.e-5
|
||||
run -41.5746738713298 1.e-4
|
||||
}
|
||||
|
||||
@test "C2H2" { # 17.6827s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file c2h2.ezfio
|
||||
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
||||
run -12.3670840202635 2.e-5
|
||||
run -12.3656179738175 1.e-4
|
||||
}
|
||||
|
||||
@test "N2" { # 18.0198s
|
||||
@ -154,14 +154,14 @@ function run_stoch() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file n2h4.ezfio
|
||||
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
|
||||
run -111.367234092521 2.e-5
|
||||
run -111.367332681559 1.e-4
|
||||
}
|
||||
|
||||
@test "CO2" { # 21.1748s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file co2.ezfio
|
||||
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
|
||||
run -187.969676381867 1.e-5
|
||||
run -187.968599504402 1.e-4
|
||||
}
|
||||
|
||||
|
||||
@ -169,13 +169,13 @@ function run_stoch() {
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file cu_nh3_4_2plus.ezfio
|
||||
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
||||
run -1862.98610987882 1.e-05
|
||||
run -1862.98614665139 1.e-04
|
||||
}
|
||||
|
||||
@test "HCN" { # 20.3273s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file hcn.ezfio
|
||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
||||
run -93.0799328685679 2.e-5
|
||||
run -93.0728641601823 1.e-4
|
||||
}
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user