mirror of
https://github.com/QuantumPackage/qp2.git
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* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
134 lines
2.9 KiB
OCaml
134 lines
2.9 KiB
OCaml
open Qptypes
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(*
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Type for bits strings
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=====================
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list of Bits
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*)
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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 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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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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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 = of_string ~zero:'-' ~one:'+'
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(* Create a bit list from an int64 *)
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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 = 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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Array.of_list l |> of_int64_array
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(* Compute n_int *)
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let n_int_of_mo_num mo_num =
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let bit_kind_size = Bit_kind_size.to_int (Lazy.force Qpackage.bit_kind_size) in
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N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
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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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to_int64_array l |> Array.to_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 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 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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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 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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fun x -> Int64.logand mask x
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let popcnt b =
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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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