Merge branch 'master' into dev

configure

@@ -438,18 +438,18 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
         fail
 fi
 
-BWRAP=$(find_exe bwrap)
-if [[ ${BWRAP} = $(not_found) ]] ; then
-        error "Bubblewrap (bwrap) is not installed."
-        fail
-fi
-
 LIBCAP=$(find_lib -lcap)
 if [[ ${LIBCAP} = $(not_found) ]] ; then
         error "Libcap (libcap) is not installed."
         fail
 fi
 
+BWRAP=$(find_exe bwrap)
+if [[ ${BWRAP} = $(not_found) ]] ; then
+        error "Bubblewrap (bwrap) is not installed."
+        fail
+fi
+
 OPAM=$(find_exe opam)
 if [[ ${OPAM} = $(not_found) ]] ; then
         error "OPAM (ocaml) package manager is not installed."

docs/source/research.bib

@@ -1,4 +1,14 @@
 %%% ARXIV TO BE UPDATED %%%
+@article{Hollett2019Aug,
+        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
+        title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},
+        journal = {arXiv},
+        year = {2019},
+        month = {Aug},
+        eprint = {1908.09914},
+        url = {https://arxiv.org/abs/1908.09914}
+}
+
 @article{Giner2019Jul,
         author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
         title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
@@ -10,32 +20,37 @@
 }
 
 
-@article{Burton_2019,
-        doi = {10.1021/acs.jctc.9b00441},
-        url = {https://doi.org/10.1021%2Facs.jctc.9b00441},
-        year = 2019,
-        month = {aug},
-        publisher = {American Chemical Society ({ACS})},
-        author = {Hugh G. A. Burton and Alex J.W. Thom},
-        title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction},
-        journal = {Journal of Chemical Theory and Computation}
-}
-
-
-@article{Dash_2019,
-        doi = {10.1021/acs.jctc.9b00476},
-        url = {https://doi.org/10.1021%2Facs.jctc.9b00476},
-        year = 2019,
-        month = {aug},
-        publisher = {American Chemical Society ({ACS})},
-        author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
-        title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
-        journal = {Journal of Chemical Theory and Computation}
-}
-
 
 
 %%%% PUBLISHED PAPERS
+@article{Burton2019Sep,
+        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
+        title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}},
+        journal = {J. Chem. Theory Comput.},
+        volume = {15},
+        number = {9},
+        pages = {4851--4861},
+        year = {2019},
+        month = {Sep},
+        issn = {1549-9618},
+        publisher = {American Chemical Society},
+        doi = {10.1021/acs.jctc.9b00441}
+}
+
+@article{Dash_2019,
+        author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
+        title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
+        journal = {J. Chem. Theory Comput.},
+        volume = {15},
+        number = {9},
+        pages = {4896--4906},
+        year = {2019},
+        month = {Sep},
+        issn = {1549-9618},
+        publisher = {American Chemical Society},
+        doi = {10.1021/acs.jctc.9b00476}
+}
+
 @article{Ferte_2019,
         doi = {10.1063/1.5082638},
         url = {https://doi.org/10.1063%2F1.5082638},

ocaml/Bitlist.ml

@@ -7,82 +7,61 @@ Type for bits strings
 list of Bits
 *)
 
-type t = Bit.t list
+type t = int64 array
+
+
+let n_int = Array.length
+
+(* Create a zero bit list *)
+let zero n_int =
+  Array.make (N_int_number.to_int n_int) 0L
 
 (* String representation *)
 let to_string b =
-  let rec do_work accu = function
+  let int64_to_string x = 
-    | [] -> accu
+    String.init 64 (fun i ->
-    | head :: tail ->
+      if Int64.logand x @@ Int64.shift_left 1L i <> 0L then
-      let new_accu = (Bit.to_string head) ^ accu
+        '+'
-      in do_work new_accu tail
+      else
+        '-')
   in
-  do_work "" b
+  Array.map int64_to_string b
+  |> Array.to_list
+  |> String.concat ""
 
 
 let of_string ?(zero='0') ?(one='1') s =
-  List.init (String.length s) (String.get s)
+  let n_int = ( (String.length s - 1) lsr 6 ) + 1 in
-  |> List.rev_map ( fun c ->
+  let result = Array.make n_int 0L in
-     if (c = zero) then Bit.Zero
+  String.iteri (fun i c ->
-     else if (c = one) then Bit.One
+    if c = one then
-     else (failwith ("Error in bitstring ") ) )
+      begin
+        let iint = i lsr 6 in (* i / 64 *)
+        let k = i - (iint lsl 6) in 
+        result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
+      end) s;
+  result
 
-let of_string_mp s =
+let of_string_mp = of_string ~zero:'-' ~one:'+'
-  List.init (String.length s) (String.get s)
-  |> List.rev_map (function
-    | '-' -> Bit.Zero
-    | '+' -> Bit.One
-    | _   -> failwith ("Error in bitstring ") )
 
 
 (* Create a bit list from an int64 *)
-let of_int64 i =
+let of_int64 i = [| i |]
-
-  let rec do_work accu = function
-  | 0L -> Bit.Zero :: accu |> List.rev
-  | 1L -> Bit.One  :: accu |> List.rev
-  | i  ->
-    let b =
-      match (Int64.logand i 1L ) with
-      | 0L -> Bit.Zero
-      | 1L -> Bit.One
-      | _ -> raise (Failure "i land 1 not in (0,1)")
-    in
-    do_work (b :: accu) (Int64.shift_right_logical i 1)
-  in
-
-  let adjust_length result =
-    let rec do_work accu = function
-    | 64 -> List.rev accu
-    | i when i>64 -> raise (Failure "Error in of_int64 > 64")
-    | i when i<0 -> raise (Failure "Error in of_int64 < 0")
-    | i -> do_work (Bit.Zero :: accu)  (i+1)
-    in
-    do_work (List.rev result) (List.length result)
-  in
-  adjust_length (do_work [] i)
-
 
 (* Create an int64 from a bit list *)
-let to_int64 l =
+let to_int64 = function
-  assert ( (List.length l) <= 64) ;
+  | [| i |] -> i
-  let rec do_work accu = function
+  | _ -> failwith "N_int > 1"
-    | [] -> accu
-    | Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail
-    | Bit.One::tail  -> do_work Int64.(logor one (shift_left accu 1)) tail
-  in do_work Int64.zero (List.rev l)
 
 
-(* Create a bit list from a list of int64 *)
-let of_int64_list l =
-  List.map of_int64 l
-  |> List.concat
-
 (* Create a bit list from an array of int64 *)
-let of_int64_array l =
+external of_int64_array : int64 array -> t = "%identity"
-  Array.map of_int64 l
+external to_int64_array : t -> int64 array = "%identity"
-  |> Array.to_list
+
-  |> List.concat
+ 
+(* Create a bit list from a list of int64 *)
+let of_int64_list l =
+  Array.of_list l |> of_int64_array
 
 
 (* Compute n_int *)
@@ -91,101 +70,64 @@ let n_int_of_mo_num mo_num =
   N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
 
 
-(* Create a zero bit list *)
-let zero n_int =
-  let n_int = N_int_number.to_int n_int in
-  let a = Array.init n_int (fun i-> 0L)  in
-  of_int64_list ( Array.to_list a )
-
 
 (* Create an int64 list from a bit list *)
 let to_int64_list l =
-  let rec do_work accu buf counter = function
+  to_int64_array l |> Array.to_list
-    | [] ->
-        begin
-          match buf with
-          | [] -> accu
-          | _  -> (List.rev buf)::accu
-        end
-    | i::tail ->
-        if (counter < 64) then
-          do_work accu (i::buf) (counter+1) tail
-        else
-          do_work ( (List.rev (i::buf))::accu) [] 1 tail
-  in
-  let l = do_work [] [] 1 l
-  in
-  List.rev_map to_int64 l
 
-(* Create an array of int64 from a bit list *)
-let to_int64_array l =
-    to_int64_list l
-    |> Array.of_list
 
 (* Create a bit list from a list of MO indices *)
 let of_mo_number_list n_int l =
-  let n_int = N_int_number.to_int n_int in
+  let result = zero n_int in
-  let length = n_int*64 in
+  List.iter (fun j ->
-  let a = Array.make length (Bit.Zero) in
+        let i = (MO_number.to_int j) - 1 in
-  List.iter (fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
+        let iint = i lsr 6 in (* i / 64 *)
-  Array.to_list a
+        let k = i - (iint lsl 6) in
+        result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
+      ) l;
+  result
 
 
 let to_mo_number_list l =
-  let a = Array.of_list l in
+  let rec aux_one x shift accu = function
-  let mo_num = MO_number.get_max () in
+    | -1 -> accu
-  let rec do_work accu = function
+    | i  -> if Int64.logand x (Int64.shift_left 1L i) <> 0L then
-  | 0 -> accu
+              aux_one x shift ( (i+shift) ::accu) (i-1)
-  | i ->
+            else
-      begin
+              aux_one x shift accu (i-1)
-        let new_accu =
-        match a.(i-1) with
-        | Bit.One  -> (MO_number.of_int ~max:mo_num i)::accu
-        | Bit.Zero -> accu
-        in
-        do_work new_accu (i-1)
-      end
   in
-  do_work [] (List.length l)
+  Array.mapi (fun i x ->
-
+    let shift = (i lsr 6) lsl 6 + 1 in
+    aux_one x shift [] 63
+    ) l
+  |> Array.to_list
+  |> List.concat
+  |> List.map MO_number.of_int
 
 
 
 (* logical operations on bit_list *)
-let logical_operator2 op a b =
+let and_operator a b = Array.map2 Int64.logand a b
-  let rec do_work_binary result a b =
+let xor_operator a b = Array.map2 Int64.logxor a b
-  match a, b with
+let  or_operator a b = Array.map2 Int64.logor  a b
-  | [], [] -> result
+let not_operator   b = Array.map  Int64.lognot   b
-  | [], _  | _ , [] -> raise (Failure "Lists should have same length")
+
-  | (ha::ta), (hb::tb) ->
+
-    let newbit = op ha hb
+
-    in  do_work_binary (newbit::result) ta tb
+let pop_sign = 
+  let mask =
+      (Int64.pred (Int64.shift_left 1L 63))
   in
-  List.rev (do_work_binary [] a b)
+  fun x -> Int64.logand mask x
-
-
-let logical_operator1 op b =
-  let rec do_work_unary result b =
-  match b with
-  | [] -> result
-  | (hb::tb) ->
-    let newbit = op hb
-    in  do_work_unary (newbit::result) tb
-  in
-  List.rev (do_work_unary [] b)
-
-
-let and_operator a b = logical_operator2 Bit.and_operator a b
-let xor_operator a b = logical_operator2 Bit.xor_operator a b
-let  or_operator a b = logical_operator2  Bit.or_operator a b
-let not_operator   b = logical_operator1 Bit.not_operator   b
 
 
 let popcnt b =
-  List.fold_left (fun accu -> function
+  Array.fold_left (fun accu x ->
-    | Bit.One -> accu+1
+    if x >= 0L then
-    | Bit.Zero -> accu
+      accu + (Z.popcount @@ Z.of_int64 x)
-  ) 0 b
+    else
+      accu + 1 + (Z.popcount @@ Z.of_int64 (pop_sign x))
+      ) 0 b
 
 
 

ocaml/Bitlist.mli

@@ -1,4 +1,4 @@
-type t = Bit.t list
+type t
 
 (** The zero bit list *)
 val zero : Qptypes.N_int_number.t -> t

ocaml/Determinant.ml

@@ -25,19 +25,6 @@ let to_bitlist_couple x =
   in (xa,xb)
 
 
-let bitlist_to_string ~mo_num x =
-  let len =
-    MO_number.to_int mo_num
-  in
-  let s =
-    List.map (function
-        | Bit.Zero -> "-"
-        | Bit.One  -> "+"
-    ) x
-    |> String.concat ""
-  in
-  String.sub s 0 len
-
 
 
 let of_int64_array ~n_int ~alpha ~beta x =
@@ -48,37 +35,29 @@ let of_int64_array ~n_int ~alpha ~beta x =
    in
    if ( (Bitlist.popcnt a) <> alpha) then
      begin
-       let mo_num = MO_number.get_max () in
-       let mo_num = MO_number.of_int mo_num ~max:mo_num  in
        failwith (Printf.sprintf "Expected %d electrons in alpha determinant
-%s" alpha (bitlist_to_string ~mo_num:mo_num a) )
+%s" alpha (Bitlist.to_string a) )
      end;
    if ( (Bitlist.popcnt b) <> beta ) then
      begin
-       let mo_num = MO_number.get_max () in
-       let mo_num = MO_number.of_int mo_num ~max:mo_num  in
        failwith (Printf.sprintf "Expected %d electrons in beta determinant
-%s" beta (bitlist_to_string ~mo_num:mo_num b) )
+%s" beta (Bitlist.to_string b) )
      end;
    x
 
 
-let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
+let of_bitlist_couple ~n_int ~alpha ~beta (xa,xb) =
   let ba, bb =
     Bitlist.to_int64_array xa ,
     Bitlist.to_int64_array xb
-  and n_int =
-    match n_int with
-    | Some x -> x
-    | None -> Bitlist.n_int_of_mo_num (List.length xa)
   in
   of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
 
 
 let to_string ~mo_num x =
   let (xa,xb) = to_bitlist_couple x in
-  [ "  " ; bitlist_to_string ~mo_num xa ; "\n" ;
+  [ "  " ; Bitlist.to_string xa ; "\n" ;
-    "  " ; bitlist_to_string ~mo_num xb ]
+    "  " ; Bitlist.to_string xb ]
   |> String.concat ""
 
 

ocaml/Determinant.mli

@@ -24,7 +24,7 @@ val to_alpha_beta : t -> (int64 array)*(int64 array)
 val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
 
 (** Create from a bit list *)
-val of_bitlist_couple : ?n_int:Qptypes.N_int_number.t ->
+val of_bitlist_couple : n_int:Qptypes.N_int_number.t ->
   alpha:Qptypes.Elec_alpha_number.t ->
   beta:Qptypes.Elec_beta_number.t ->
   Bitlist.t * Bitlist.t -> t

ocaml/Input_determinants_by_hand.ml

@@ -7,14 +7,14 @@ module Determinants_by_hand : sig
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_det_qp_edit          : Det_number.t;
       n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
       state_average_weight   : Positive_float.t array;
     } [@@deriving sexp]
-  val read  : unit -> t
+  val read : ?full:bool -> unit -> t option
-  val read_maybe  : unit -> t option
   val write : t -> unit
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
@@ -28,6 +28,7 @@ end = struct
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_det_qp_edit          : Det_number.t;
       n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
@@ -38,8 +39,6 @@ end = struct
 
   let get_default = Qpackage.get_ezfio_default "determinants";;
 
-  let n_det_read_max = 10_000 ;;
-
   let read_n_int () =
     if not (Ezfio.has_determinants_n_int()) then
        Ezfio.get_mo_basis_mo_num ()
@@ -80,11 +79,27 @@ end = struct
     |> Det_number.of_int
   ;;
 
+  let read_n_det_qp_edit () =
+    if not (Ezfio.has_determinants_n_det_qp_edit ()) then
+      begin
+        let n_det = read_n_det () |> Det_number.to_int in
+        Ezfio.set_determinants_n_det_qp_edit n_det
+      end;
+    Ezfio.get_determinants_n_det_qp_edit ()
+    |> Det_number.of_int
+  ;;
+
   let write_n_det n =
     Det_number.to_int n
     |> Ezfio.set_determinants_n_det
   ;;
 
+  let write_n_det_qp_edit n =
+    let n_det = read_n_det () |> Det_number.to_int in
+    min n_det (Det_number.to_int n)
+    |> Ezfio.set_determinants_n_det_qp_edit
+  ;;
+
   let read_n_states () =
     if not (Ezfio.has_determinants_n_states ()) then
       Ezfio.set_determinants_n_states 1
@@ -178,7 +193,7 @@ end = struct
     |> Ezfio.set_determinants_expected_s2
   ;;
 
-  let read_psi_coef () =
+  let read_psi_coef ~read_only () =
     if not (Ezfio.has_determinants_psi_coef ()) then
       begin
         let n_states =
@@ -189,7 +204,12 @@ end = struct
           ~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
           |> Ezfio.set_determinants_psi_coef
       end;
-    Ezfio.get_determinants_psi_coef ()
+    begin
+      if read_only then
+        Ezfio.get_determinants_psi_coef_qp_edit ()
+      else
+        Ezfio.get_determinants_psi_coef ()
+    end
     |> Ezfio.flattened_ezfio
     |> Array.map Det_coef.of_float
   ;;
@@ -202,12 +222,15 @@ end = struct
     and n_states =
       States_number.to_int n_states
     in
-    Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
+    let r = 
-    |> Ezfio.set_determinants_psi_coef
+      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
   ;;
 
 
-  let read_psi_det () =
+  let read_psi_det ~read_only () =
     let n_int = read_n_int ()
     and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
         |> Elec_alpha_number.of_int
@@ -233,13 +256,21 @@ end = struct
           |> Ezfio.set_determinants_psi_det ;
       end  ;
     let n_int = N_int_number.to_int n_int in
-    let psi_det_array = Ezfio.get_determinants_psi_det () in
+    let psi_det_array =
+      if read_only then
+        Ezfio.get_determinants_psi_det_qp_edit ()
+      else
+        Ezfio.get_determinants_psi_det ()
+    in
     let dim = psi_det_array.Ezfio.dim
     and data =  Ezfio.flattened_ezfio psi_det_array
     in
     assert (n_int = dim.(0));
     assert (dim.(1) = 2);
-    assert (dim.(2) = (Det_number.to_int (read_n_det ())));
+    if read_only then
+      assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())))
+    else
+      assert (dim.(2) = (Det_number.to_int (read_n_det ())));
     Array.init dim.(2) (fun i ->
       Array.sub data (2*n_int*i) (2*n_int) )
     |> Array.map (Determinant.of_int64_array
@@ -252,40 +283,45 @@ end = struct
       |> Array.concat
       |> Array.to_list
     in
-    Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
+    let r = 
-    |> Ezfio.set_determinants_psi_det
+      Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
+    in
+    Ezfio.set_determinants_psi_det r;
+    Ezfio.set_determinants_psi_det_qp_edit r
   ;;
 
 
-  let read () =
+  let read ?(full=true) () =
+
+    let n_det_qp_edit = read_n_det_qp_edit () in
+    let n_det         = read_n_det         () in
+    let read_only = 
+      if full then false else n_det_qp_edit <> n_det
+    in
+
     if (Ezfio.has_mo_basis_mo_num ()) then
+      try
+        Some
         { n_int                  = read_n_int ()                ;
           bit_kind               = read_bit_kind ()             ;
           n_det                  = read_n_det ()                ;
+          n_det_qp_edit          = read_n_det_qp_edit ()        ;
           expected_s2            = read_expected_s2 ()          ;
-          psi_coef               = read_psi_coef ()             ;
+          psi_coef               = read_psi_coef ~read_only ()  ;
-          psi_det                = read_psi_det ()              ;
+          psi_det                = read_psi_det ~read_only  ()  ;
           n_states               = read_n_states ()             ;
           state_average_weight   = read_state_average_weight () ;
         }
+      with _ -> None
     else
-      failwith "No molecular orbitals, so no determinants"
+      (* No molecular orbitals, so no determinants *)
-  ;;
-
-  let read_maybe () =
-    let n_det =
-       read_n_det ()
-    in
-    if ( (Det_number.to_int n_det) < n_det_read_max ) then
-      try Some (read ()) with
-      | Failure _ -> None
-    else
       None
   ;;
 
   let write { n_int                ;
               bit_kind             ;
               n_det                ;
+              n_det_qp_edit        ;
               expected_s2          ;
               psi_coef             ;
               psi_det              ;
@@ -297,9 +333,13 @@ end = struct
      write_n_det n_det;
      write_n_states n_states;
      write_expected_s2 expected_s2;
-     write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
+     if n_det <= n_det_qp_edit then
-     write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
+        begin
-     write_state_average_weight state_average_weight;
+          write_n_det_qp_edit n_det;
+          write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
+          write_psi_det ~n_int:n_int ~n_det:n_det psi_det
+        end;
+     write_state_average_weight state_average_weight
   ;;
 
 
@@ -316,11 +356,13 @@ end = struct
         |> States_number.to_int
       and ndet =
         Det_number.to_int b.n_det
+      and ndet_qp_edit =
+        Det_number.to_int b.n_det_qp_edit
       in
       let coefs_string i =
         Array.init nstates (fun j ->
           let ishift =
-            j*ndet
+            j*ndet_qp_edit
           in
           if (ishift < Array.length b.psi_coef) then
             b.psi_coef.(i+ishift)
@@ -331,7 +373,7 @@ end = struct
         )
         |> Array.to_list |> String.concat "\t"
       in
-      Array.init ndet (fun i ->
+      Array.init ndet_qp_edit (fun i ->
         Printf.sprintf "  %s\n%s\n"
           (coefs_string i)
           (Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
@@ -472,6 +514,7 @@ psi_det                = %s
 
     (* Handle determinants *)
     let psi_det =
+      let n_int = N_int_number.of_int @@ (MO_number.get_max () - 1) / 64 + 1 in
       let n_alpha = Ezfio.get_electrons_elec_alpha_num ()
         |> Elec_alpha_number.of_int
       and n_beta = Ezfio.get_electrons_elec_beta_num ()
@@ -483,8 +526,8 @@ psi_det                = %s
           begin
             let newdet =
                (Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
-               Bitlist.of_string ~zero:'-' ~one:'+' beta)
+                Bitlist.of_string ~zero:'-' ~one:'+' beta)
-               |> Determinant.of_bitlist_couple  ~alpha:n_alpha ~beta:n_beta
+               |> Determinant.of_bitlist_couple ~n_int ~alpha:n_alpha ~beta:n_beta
                |> Determinant.sexp_of_t
                |> Sexplib.Sexp.to_string
             in
@@ -492,9 +535,6 @@ psi_det                = %s
           end
       | _::tail -> read_dets accu tail
       in
-      let dets =
-        List.map String_ext.rev dets
-      in
       let a =
         read_dets [] dets
         |> String.concat ""
@@ -510,9 +550,11 @@ psi_det                = %s
       Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
     and n_states =
       Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
+    and n_det_qp_edit =
+      Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
     in
     let s =
-       String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
+       String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
     in
 
 
@@ -527,7 +569,9 @@ psi_det                = %s
       Det_number.to_int n_det_new
     in
     let det =
-      read ()
+      match read () with
+      | Some x -> x
+      | None   -> failwith "No determinants in file"
     in
     let n_det_old, n_states =
       Det_number.to_int det.n_det,
@@ -558,7 +602,9 @@ psi_det                = %s
   let extract_state istate =
     Printf.printf "Extracting state %d\n" (States_number.to_int istate);
     let det =
-      read ()
+      match read () with
+      | Some x -> x
+      | None   -> failwith "No determinants in file"
     in
     let n_det, n_states =
       Det_number.to_int det.n_det,
@@ -588,7 +634,9 @@ psi_det                = %s
   let extract_states range =
     Printf.printf "Extracting states %s\n" (Range.to_string range);
     let det =
-      read ()
+      match read () with
+      | Some x -> x
+      | None   -> failwith "No determinants in file"
     in
     let n_det, n_states =
       Det_number.to_int det.n_det,
@@ -614,7 +662,8 @@ psi_det                = %s
             j*n_det
           in
           for i=0 to (n_det-1) do
-            det.psi_coef.(!state_shift+i) <- det.psi_coef.(i+ishift)
+            det.psi_coef.(!state_shift+i) <-
+            det.psi_coef.(i+ishift)
           done
       end;
       state_shift := !state_shift + n_det

ocaml/Input_mo_basis.ml

@@ -65,8 +65,15 @@ end = struct
 
 
   let read_mo_num () =
-    Ezfio.get_mo_basis_mo_num ()
+    let elec_alpha_num =
-    |> MO_number.of_int
+      Ezfio.get_electrons_elec_alpha_num ()
+    in
+    let result = 
+      Ezfio.get_mo_basis_mo_num ()
+    in
+    if result < elec_alpha_num then
+      failwith "More alpha electrons than MOs";
+    MO_number.of_int result
 
 
   let read_mo_class () =

ocaml/Makefile

@@ -43,7 +43,7 @@ $(QP_ROOT)/data/executables: remake_executables element_create_db.byte Qptypes.m
 	$(QP_ROOT)/ocaml/element_create_db.byte
 
 external_libs:
-	opam install cryptokit core
+	opam install cryptokit sexplib
 
 qpackage.odocl: $(MLIFILES)
 	ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl

ocaml/_tags

@@ -1,4 +1,4 @@
-true: package(cryptokit,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
+true: package(cryptokit,zarith,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
 true: thread
 false: profile
 <*byte>   : linkdep(c_bindings.o), custom

ocaml/qp_print_basis.ml

@@ -44,9 +44,12 @@ let psi_det () =
   let psi_det =
     Input.Determinants_by_hand.read ()
   in
-  Input.Determinants_by_hand.to_rst psi_det
+  match psi_det with
-  |> Rst_string.to_string
+  | Some psi_det -> 
-  |> print_endline
+      Input.Determinants_by_hand.to_rst psi_det
+      |> Rst_string.to_string
+      |> print_endline
+  | None -> ()
 
 
 

ocaml/qp_set_mo_class.ml

@@ -112,9 +112,9 @@ let set ~core ~inact ~act ~virt ~del =
   and av = Excitation.create_single act virt
   in
   let single_excitations = [ ia ; aa ; av ]
-                           |> List.map (fun x ->
+                           |> List.map (fun z ->
                                let open Excitation in
-                               match x with
+                               match z with
                                | Single (x,y) ->
                                  ( MO_class.to_bitlist n_int (Hole.to_mo_class x),
                                    MO_class.to_bitlist n_int (Particle.to_mo_class y) )
@@ -187,9 +187,10 @@ let set ~core ~inact ~act ~virt ~del =
     match aa with
     | Double _ -> assert false
     | Single (x,y) ->
-      ( MO_class.to_bitlist n_int (Hole.to_mo_class x) ) @
+      Bitlist.to_int64_list
-      ( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
+        ( MO_class.to_bitlist n_int (    Hole.to_mo_class x) )  @
-      |> Bitlist.to_int64_list
+      Bitlist.to_int64_list
+        ( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
   in
   Ezfio.set_bitmasks_n_mask_cas 1;
   Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result

ocaml/qp_tunnel.ml

@@ -6,6 +6,11 @@ type req_or_sub = REQ | SUB
 
 let localport = 42379
 
+
+let in_time_sum = ref 1.e-9
+and in_size_sum = ref 0.
+
+
 let () =
   let open Command_line in
   begin
@@ -17,6 +22,10 @@ let () =
         doc="Downloads the EZFIO directory." ;
         arg=Without_arg; } ;
 
+      { short='v' ; long="verbose" ; opt=Optional ;
+        doc="Prints the transfer speed." ;
+        arg=Without_arg; } ;
+
       anonymous
         "(EZFIO_DIR|ADDRESS)"
          Mandatory
@@ -39,6 +48,9 @@ let () =
       ADDRESS x
   in
 
+  let verbose =
+    Command_line.get_bool "verbose"
+  in
 
 
 
@@ -133,8 +145,8 @@ let () =
     let socket_in, socket_out =
       match req_or_sub with
       | REQ ->
-          create_socket  Zmq.Socket.rep  Zmq.Socket.bind     addr_in,
+          create_socket  Zmq.Socket.router  Zmq.Socket.bind     addr_in,
-          create_socket  Zmq.Socket.req  Zmq.Socket.connect  addr_out
+          create_socket  Zmq.Socket.dealer  Zmq.Socket.connect  addr_out
       | SUB ->
           create_socket  Zmq.Socket.sub  Zmq.Socket.connect  addr_in,
           create_socket  Zmq.Socket.pub  Zmq.Socket.bind     addr_out
@@ -144,19 +156,61 @@ let () =
         Zmq.Socket.subscribe  socket_in  "";
 
 
+    (*
     let action = 
+      if verbose then
+        begin
+          match req_or_sub with
+          | REQ -> (fun () ->
+                    let msg = 
+                      Zmq.Socket.recv_all  socket_in
+                    in
+                    let t0 = Unix.gettimeofday () in
+                    Zmq.Socket.send_all socket_out  msg;
+                    let in_size =
+                      float_of_int ( List.fold_left (fun accu x -> accu + String.length x) 0 msg )
+                      /. 8192. /. 1024.
+                    in
+                    let msg = 
+                      Zmq.Socket.recv_all  socket_out
+                    in
+                    let t1 = Unix.gettimeofday () in
+                    Zmq.Socket.send_all  socket_in msg;
+                    let in_time = t1 -. t0 in
+                    in_time_sum := !in_time_sum +. in_time;
+                    in_size_sum := !in_size_sum +. in_size;
+                    Printf.printf " %16.2f MiB/s  --  %16.2f MiB/s\n%!" (in_size /. in_time) (!in_size_sum /. !in_time_sum);
+                    )
+          | SUB -> (fun () ->
+                    Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
+        end
+      else
+        begin
+          match req_or_sub with
+          | REQ -> (fun () ->
+                    Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out;
+                    Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in )
+          | SUB -> (fun () ->
+                    Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
+        end
+    in
+    *)
+
+   let action_in = 
       match req_or_sub with
-      | REQ -> (fun () ->
+        | REQ -> (fun () -> Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
-                Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out;
+        | SUB -> (fun () -> Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
-                Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in )
-      | SUB -> (fun () ->
-                Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
     in
 
+    let action_out = 
+      match req_or_sub with
+        | REQ -> (fun () -> Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in )
+        | SUB -> (fun () -> () )
+    in
 
     let pollitem =
       Zmq.Poll.mask_of
-      [| (socket_in, Zmq.Poll.In) |]
+        [| (socket_in,  Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |]
     in
 
 
@@ -166,12 +220,11 @@ let () =
           Zmq.Poll.poll  ~timeout:1000  pollitem
         in
 
-        match polling.(0) with
+        match polling with
-          | Some Zmq.Poll.In     -> action ()
+          | [| Some Zmq.Poll.In ; Some Zmq.Poll.In |]     -> ( action_out () ; action_in () )
-          | None                 -> ()
+          | [| _                ; Some Zmq.Poll.In |]     ->   action_out () 
-          | Some Zmq.Poll.In_out 
+          | [| Some Zmq.Poll.In ; _                |]     ->   action_in  () 
-          | Some Zmq.Poll.Out    -> ()
+          | _                    -> ()
-
     done;
 
     Zmq.Socket.close  socket_in;
@@ -277,7 +330,7 @@ let () =
         match arg with
         | EZFIO x -> 
           begin
-            Printf.sprintf "tar -zcf %s %s" temp_file x
+            Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x
             |> Sys.command |> ignore;
             let fd =
               Unix.openfile  temp_file  [Unix.O_RDONLY]  0o640
@@ -363,12 +416,21 @@ let () =
                |> Zmq.Socket.send socket_in
       in
 
-      Printf.printf "On remote hosts, create ssh tunnel using:
+      Printf.printf "
-ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s\n%!" 
+On remote hosts, create ssh tunnel using:
+ ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s &
+Or from this host connect to clients using:
+ ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> &
+%!" 
                 (port  ) localhost (localport  )
                 (port+1) localhost (localport+1)
+                (port+2) localhost (localport+2)
                 (port+9) localhost (localport+9)
-                (Unix.gethostname ());
+                (Unix.gethostname ())
+                (port  ) (localport  )
+                (port+1) (localport+1)
+                (port+2) (localport+2)
+                (port+9) (localport+9);
       Printf.printf "Ready\n%!";
       while !run_status do
 

ocaml/qptypes_generator.ml

@@ -58,7 +58,7 @@ let input_data = "
 
 * Det_number_max : int
   assert (x > 0) ;
-  if (x > 50_00_000_000) then
+  if (x > 50_000_000_000) then
     warning \"More than 50 billion determinants\";
 
 * States_number : int

scripts/ezfio_interface/qp_edit_template

@@ -79,7 +79,7 @@ let get s =
          | Ao_basis ->
            f Ao_basis.(read, to_rst)
          | Determinants_by_hand ->
-           f Determinants_by_hand.(read_maybe, to_rst)
+           f Determinants_by_hand.(read ~full:false, to_rst)
 {section_to_rst}
       end
     with

src/bitmask/bitmask_cas_routines.irp.f

@@ -2,6 +2,29 @@ use bitmasks
 integer function number_of_holes(key_in)
  BEGIN_DOC
  ! Function that returns the number of holes in the inact space
+ !
+!   popcnt(
+!      xor(
+!        iand(
+!          reunion_of_core_inact_bitmask(1,1),
+!          xor(
+!            key_in(1,1),
+!            iand(
+!              key_in(1,1),
+!              cas_bitmask(1,1,1))
+!          )
+!        ),
+!        reunion_of_core_inact_bitmask(1,1)) )
+!
+! (key_in && cas_bitmask)
+! +---------------------+
+!    electrons in cas     xor key_in
+! +---------------------------------+
+!        electrons outside of cas     && reunion_of_core_inact_bitmask 
+! +------------------------------------------------------------------+ 
+!            electrons in the core/inact space     xor reunion_of_core_inact_bitmask
+! +---------------------------------------------------------------------------------+ 
+!              holes
  END_DOC
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
@@ -78,22 +101,6 @@ integer function number_of_holes(key_in)
    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
    + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )&
    + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )
- else if(N_int == 8)then
-    number_of_holes = number_of_holes  &
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) )&
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) )
  else
    do i = 1, N_int
     number_of_holes = number_of_holes             &
@@ -108,7 +115,7 @@ integer function number_of_holes(key_in)
             )                                     &
           )                                       &
         ), reunion_of_core_inact_bitmask(i,1)) )  &
-   + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) )
    enddo
  endif
 end

src/cipsi/run_pt2_slave.irp.f

@@ -141,8 +141,8 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
     b%cur=0
 
 !    ! Try to adjust n_tasks around nproc/2 seconds per job
-!    n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
+    n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
-    n_tasks = 1
+!    n_tasks = 1
   end do
 
   integer, external :: disconnect_from_taskserver

src/cipsi/run_selection_slave.irp.f

@@ -85,7 +85,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       if(ctask > 0) then
         call sort_selection_buffer(buf)
 !        call merge_selection_buffers(buf,buf2)
-print *, task_id(1), pt2(1), buf%cur, ctask
+!print *, task_id(1), pt2(1), buf%cur, ctask
         call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
 !        buf%mini = buf2%mini
         pt2(:) = 0d0

src/determinants/EZFIO.cfg

@@ -66,6 +66,12 @@ interface: ezfio
 doc: Number of determinants in the current wave function
 type: integer
 
+[n_det_qp_edit]
+interface: ezfio
+doc: Number of determinants to print in qp_edit
+type: integer
+interface: ezfio
+
 [psi_coef]
 interface: ezfio
 doc: Coefficients of the wave function
@@ -78,6 +84,18 @@ doc: Determinants of the variational space
 type: integer*8
 size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
 
+[psi_coef_qp_edit]
+interface: ezfio
+doc: Coefficients of the wave function
+type: double precision 
+size: (determinants.n_det_qp_edit,determinants.n_states)
+
+[psi_det_qp_edit]
+interface: ezfio
+doc: Determinants of the variational space
+type: integer*8
+size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
+
 [expected_s2]
 interface: ezfio
 doc: Expected value of |S^2|

src/determinants/density_matrix.irp.f

@@ -269,7 +269,6 @@ subroutine save_natural_mos
    END_DOC
    call set_natural_mos
    call save_mos
-
 end
 
 

src/determinants/determinants.irp.f

@@ -44,6 +44,16 @@ BEGIN_PROVIDER [ integer, N_det ]
   ASSERT (N_det > 0)
 END_PROVIDER
 
+
+BEGIN_PROVIDER [ integer, N_det_qp_edit  ]
+  implicit none
+  BEGIN_DOC
+! Number of determinants to print in qp_edit
+  END_DOC
+
+  N_det_qp_edit = min(N_det,10000)
+END_PROVIDER
+
 BEGIN_PROVIDER [integer, max_degree_exc]
   implicit none
   integer                        :: i,degree
@@ -476,7 +486,7 @@ subroutine save_wavefunction
   endif
   if (mpi_master) then
     call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
-    endif
+  endif
 end
 
 
@@ -504,12 +514,16 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
   integer*8, allocatable         :: psi_det_save(:,:,:)
   double precision, allocatable  :: psi_coef_save(:,:)
 
-  integer                        :: i,j,k
+  double precision               :: accu_norm
+  integer                        :: i,j,k, ndet_qp_edit
 
   if (mpi_master) then
+    ndet_qp_edit = min(ndet,N_det_qp_edit)
+
     call ezfio_set_determinants_N_int(N_int)
     call ezfio_set_determinants_bit_kind(bit_kind)
     call ezfio_set_determinants_N_det(ndet)
+    call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
     call ezfio_set_determinants_n_states(nstates)
     call ezfio_set_determinants_mo_label(mo_label)
 
@@ -522,10 +536,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
       enddo
     enddo
     call ezfio_set_determinants_psi_det(psi_det_save)
+    call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
     deallocate (psi_det_save)
 
     allocate (psi_coef_save(ndet,nstates))
-    double precision               :: accu_norm
     do k=1,nstates
       do i=1,ndet
         psi_coef_save(i,k) = psicoef(i,k)
@@ -535,6 +549,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
 
     call ezfio_set_determinants_psi_coef(psi_coef_save)
     deallocate (psi_coef_save)
+
+    allocate (psi_coef_save(ndet_qp_edit,nstates))
+    do k=1,nstates
+      do i=1,ndet_qp_edit
+        psi_coef_save(i,k) = psicoef(i,k)
+      enddo
+      call normalize(psi_coef_save(1,k),ndet_qp_edit)
+    enddo
+
+    call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
+    deallocate (psi_coef_save)
+
     call write_int(6,ndet,'Saved determinants')
   endif
 end
@@ -559,54 +585,80 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
   integer                        :: N_int2
   equivalence (det_8, det_bk)
 
-  integer                        :: i,k
+  integer                        :: i,j,k, ndet_qp_edit
 
-  call ezfio_set_determinants_N_int(N_int)
+  if (mpi_master) then
-  call ezfio_set_determinants_bit_kind(bit_kind)
+    ndet_qp_edit = min(ndetsave,N_det_qp_edit)
-  call ezfio_set_determinants_N_det(ndetsave)
+    call ezfio_set_determinants_N_int(N_int)
-  call ezfio_set_determinants_n_states(nstates)
+    call ezfio_set_determinants_bit_kind(bit_kind)
-  call ezfio_set_determinants_mo_label(mo_label)
+    call ezfio_set_determinants_N_det(ndetsave)
+    call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
+    call ezfio_set_determinants_n_states(nstates)
+    call ezfio_set_determinants_mo_label(mo_label)
 
-  N_int2 = (N_int*bit_kind)/8
+    N_int2 = (N_int*bit_kind)/8
-  allocate (psi_det_save(N_int2,2,ndetsave))
+    allocate (psi_det_save(N_int2,2,ndetsave))
-  do i=1,ndetsave
-    do k=1,N_int
-      det_bk(k) = psidet(k,1,index_det_save(i))
-    enddo
-    do k=1,N_int2
-      psi_det_save(k,1,i) = det_8(k)
-    enddo
-    do k=1,N_int
-      det_bk(k) = psidet(k,2,index_det_save(i))
-    enddo
-    do k=1,N_int2
-      psi_det_save(k,2,i) = det_8(k)
-    enddo
-  enddo
-  call ezfio_set_determinants_psi_det(psi_det_save)
-  deallocate (psi_det_save)
-
-  allocate (psi_coef_save(ndetsave,nstates))
-  double precision               :: accu_norm(nstates)
-  accu_norm = 0.d0
-  do k=1,nstates
     do i=1,ndetsave
-      accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
+      do k=1,N_int
-      psi_coef_save(i,k) = psicoef(index_det_save(i),k)
+        det_bk(k) = psidet(k,1,index_det_save(i))
+      enddo
+      do k=1,N_int2
+        psi_det_save(k,1,i) = det_8(k)
+      enddo
+      do k=1,N_int
+        det_bk(k) = psidet(k,2,index_det_save(i))
+      enddo
+      do k=1,N_int2
+        psi_det_save(k,2,i) = det_8(k)
+      enddo
     enddo
-  enddo
+    call ezfio_set_determinants_psi_det(psi_det_save)
-  do k = 1, nstates
+    call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
-    accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
+    deallocate (psi_det_save)
-  enddo
-  do k=1,nstates
-    do i=1,ndetsave
-      psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
-    enddo
-  enddo
 
-  call ezfio_set_determinants_psi_coef(psi_coef_save)
+    allocate (psi_coef_save(ndetsave,nstates))
-  call write_int(6,ndet,'Saved determinants')
+    double precision               :: accu_norm(nstates)
-  deallocate (psi_coef_save)
+    accu_norm = 0.d0
+    do k=1,nstates
+      do i=1,ndetsave
+        accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
+        psi_coef_save(i,k) = psicoef(index_det_save(i),k)
+      enddo
+    enddo
+    do k = 1, nstates
+      accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
+    enddo
+    do k=1,nstates
+      do i=1,ndetsave
+        psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
+      enddo
+    enddo
+
+    call ezfio_set_determinants_psi_coef(psi_coef_save)
+    deallocate (psi_coef_save)
+
+    allocate (psi_coef_save(ndet_qp_edit,nstates))
+    accu_norm = 0.d0
+    do k=1,nstates
+      do i=1,ndet_qp_edit
+        accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
+        psi_coef_save(i,k) = psicoef(index_det_save(i),k)
+      enddo
+    enddo
+    do k = 1, nstates
+      accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
+    enddo
+    do k=1,nstates
+      do i=1,ndet_qp_edit
+        psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
+      enddo
+    enddo
+
+    call ezfio_set_determinants_psi_coef(psi_coef_save)
+    deallocate (psi_coef_save)
+
+    call write_int(6,ndet,'Saved determinants')
+  endif
 end
 
 

src/determinants/occ_pattern.irp.f

@@ -53,7 +53,17 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
   use bitmasks
   implicit none
   BEGIN_DOC
-  ! Generate all possible determinants for a give occ_pattern
+  ! Generate all possible determinants for a given occ_pattern
+  ! 
+  ! Input :
+  !    o   : occupation pattern : (doubly occupied, singly occupied)
+  !    sze : Number of produced determinants, computed by `occ_pattern_to_dets_size`
+  !    n_alpha : Number of $\alpha$ electrons
+  !    Nint    : N_int
+  !
+  ! Output:
+  !    d : determinants 
+  !
   END_DOC
   integer          ,intent(in)   :: Nint
   integer          ,intent(in)   :: n_alpha        ! Number of alpha electrons

src/fci/40.fci.bats

@@ -36,24 +36,24 @@ function run_stoch() {
   [[ -n $TRAVIS ]] && skip
   qp set_file f2.ezfio
   qp set_frozen_core
-  run_stoch -199.30496 1.e-4
+  run_stoch -199.30486   1.e-4
 }
 
 @test "NH3" { # 10.6657s
   qp set_file nh3.ezfio
   qp set_mo_class --core="[1-4]" --act="[5-72]"
-  run -56.244753429144986  1.e-5
+  run -56.244753429144986  1.e-4
 }
 
 @test "DHNO" { # 11.4721s
   qp set_file dhno.ezfio
   qp set_mo_class --core="[1-7]" --act="[8-64]" 
-  run -130.459020029816 1.e-5
+  run -130.459020029816 1.e-4
 }
 
 @test "HCO" { # 12.2868s
   qp set_file hco.ezfio
-  run -113.297494345682 2.e-05 
+  run -113.297494345682 1.e-4
 }
 
 @test "H2O2" { # 12.9214s
@@ -65,82 +65,82 @@ function run_stoch() {
 @test "HBO" { # 13.3144s
   [[ -n $TRAVIS ]] && skip
   qp set_file hbo.ezfio
-  run -100.214185815312 1.e-5
+  run -100.212829869715 1.e-4
 }
 
 @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
 }