mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 18:25:17 +02:00
Anthony Scemama
cebc19a601
* 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
64 lines
1.5 KiB
OCaml
64 lines
1.5 KiB
OCaml
open Qptypes
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open Sexplib.Std
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type t = int64 array [@@deriving sexp]
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external to_int64_array : t -> int64 array = "%identity"
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external of_int64_array_no_check : int64 array -> t = "%identity"
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let to_alpha_beta x =
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let x = to_int64_array x in
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let n_int = (Array.length x)/2 in
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( Array.init n_int (fun i -> x.(i)) ,
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Array.init n_int (fun i -> x.(i+n_int)) )
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let to_bitlist_couple x =
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let (xa,xb) = to_alpha_beta x in
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let xa =
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to_int64_array xa
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|> Bitlist.of_int64_array
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and xb =
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to_int64_array xb
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|> Bitlist.of_int64_array
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in (xa,xb)
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let of_int64_array ~n_int ~alpha ~beta x =
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assert ((Array.length x) = (N_int_number.to_int n_int)*2) ;
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let (a,b) = to_bitlist_couple x
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and alpha = Elec_alpha_number.to_int alpha
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and beta = Elec_beta_number.to_int beta
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in
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if ( (Bitlist.popcnt a) <> alpha) then
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begin
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failwith (Printf.sprintf "Expected %d electrons in alpha determinant
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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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failwith (Printf.sprintf "Expected %d electrons in beta determinant
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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 ba, bb =
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Bitlist.to_int64_array xa ,
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Bitlist.to_int64_array xb
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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 xa ; "\n" ;
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" " ; Bitlist.to_string xb ]
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|> String.concat ""
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