Merge branch 'scemama-master'

config/gfortran.cfg

@@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
 # 0 : Deactivate
 #
 [OPTION]
-MODE    : DEBUG        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 1          ; Enable cache_compile.py
 OPENMP  : 1          ; Append OpenMP flags
 
@@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast -march=native
 
 # Profiling flags
 #################

config/ifort.cfg

@@ -31,14 +31,14 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
+FCFLAGS  : -xHost -O2 -ip -ftz -g 
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 
 # Debugging flags
 #################
@@ -52,6 +52,7 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
 [DEBUG]
 FC      : -g -traceback
 FCFLAGS : -xSSE2 -C  -fpe0 
+IRPF90_FLAGS : --openmp
 
 # OpenMP flags
 #################

configure

@@ -26,6 +26,8 @@ Examples:
 
 """
 
+OK="✓"
+FAIL="✗"
 import subprocess
 import os
 import sys
@@ -52,7 +54,7 @@ QP_ROOT_INSTALL = join(QP_ROOT, "install")
 os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
 
 d_dependency = {
-    "ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
+    "ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq"],
     "m4": ["make"],
     "curl": ["make"],
     "zlib": ["gcc", "make"],
@@ -135,14 +137,15 @@ ezfio = Info(
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 
 zeromq = Info(
-    url='http://download.zeromq.org/zeromq-4.1.3.tar.gz',
+    url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
     description=' ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libzmq.a"))
 
 f77zmq = Info(
     url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
     description=' F77-ZeroMQ',
-    default_path=join(QP_ROOT_LIB, "libf77zmq.a"))
+    default_path=join(QP_ROOT_LIB, "libf77zmq.a") + " " + \
+                 join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
 
 p_graphviz = Info(
     url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
@@ -287,10 +290,10 @@ def checking(d_dependency):
 
         r = check_availability(i)
         if r:
-            print "[  OK  ] ( {0} )".format(r.strip())
+            print OK+" ( {0} )".format(r.strip())
             l_installed[i] = r.strip()
         else:
-            print "[ FAIL ]"
+            print FAIL
             l_needed.append(i)
     print ""
 
@@ -372,7 +375,7 @@ _|_ | | _>  |_ (_| | | (_|  |_ | (_) | |
         except:
             raise
         else:
-            print "[  OK  ]"
+            print OK
 
         l_install_descendant.remove("ninja")
 
@@ -415,10 +418,10 @@ _|_ | | _>  |_ (_| | | (_|  |_ | (_) | |
     with open(path, "w+") as f:
         f.write("\n".join(l_string))
 
-    print "[  OK  ] ({0})".format(path)
+    print OK+" ({0})".format(path)
 
     print str_info("install"),
-    print "[ Running ]"
+    print "Running"
     try:
         path_ninja = find_path("ninja", l_installed)
         subprocess.check_call("cd install ;{0}".format(path_ninja), shell=True)
@@ -496,7 +499,7 @@ def create_ninja_and_rc(l_installed):
     with open(path, "w+") as f:
         f.write("\n".join(l_rc))
 
-    print "[  OK  ] ({0})".format(path)
+    print OK+" ({0})".format(path)
 
     command = ['bash', '-c', 'source {0} && env'.format(path)]
     proc = subprocess.Popen(command, stdout=subprocess.PIPE)
@@ -521,7 +524,7 @@ def create_ninja_and_rc(l_installed):
         sys.exit(1)
 
     else:
-        print "[  OK  ]"
+        print OK
 
 
 def recommendation():

install/scripts/install_ocaml.sh

@@ -5,7 +5,12 @@ QP_ROOT=$PWD
 cd -
 
 # Normal installation
-PACKAGES="core cryptokit ocamlfind sexplib"
+PACKAGES="core cryptokit ocamlfind sexplib ZMQ"
+
+# Needed for ZeroMQ
+export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}"
+export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"
+export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"
 
 # return 0 if program version is equal or greater than check version
 check_version()
@@ -18,12 +23,14 @@ check_version()
 
 i=$(gcc -dumpversion)
 
-if check_version i 4.6
+check_version i 4.6
+if [[ $? -ne 0 ]]
 then
    echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required."
    exit 1
 fi
 
+
 if [[ -d ${HOME}/.opam ]]
 then
   source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true

install/scripts/install_zeromq.sh

@@ -14,12 +14,15 @@ function _install()
   cd "${BUILD}"
   ./configure --without-libsodium || exit 1
   make -j 8 || exit 1
-  rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
-  cp .libs/libzmq.a  "${QP_ROOT}"/lib 
-  cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
+  rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
+# cp .libs/libzmq.a  "${QP_ROOT}"/lib 
+# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
+  cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
+  cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
   cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
   cd "${QP_ROOT}"/lib
-  ln -s libzmq.so.5 libzmq.so
+# ln -s libzmq.so.5 libzmq.so
+  ln -s libzmq.so.4 libzmq.so
   cd ${ORIG}
   return 0
 }

ocaml/.gitignore

@@ -1,6 +1,7 @@
 _build
 ezfio.ml
 .gitignore
+Git.ml
 Input_auto_generated.ml
 Input_determinants.ml
 Input_hartree_fock.ml
@@ -41,9 +42,15 @@ test_excitation
 test_excitation.byte
 test_gto
 test_gto.byte
+test_message
+test_message.byte
 test_mo_label
 test_mo_label.byte
 test_molecule
 test_molecule.byte
 test_point3d
 test_point3d.byte
+test_queuing_system
+test_queuing_system.byte
+test_task_server
+test_task_server.byte

ocaml/Address.ml

@@ -0,0 +1,48 @@
+open Core.Std
+
+module Tcp : sig
+  type t 
+  val of_string : string -> t
+  val to_string : t -> string 
+end = struct
+  type t = string
+  let of_string x =
+    assert (String.is_prefix ~prefix:"tcp://" x);
+    x
+  let to_string x = x
+end
+
+module Ipc : sig
+  type t 
+  val of_string : string -> t
+  val to_string : t -> string 
+end = struct
+  type t = string
+  let of_string x =
+    assert (String.is_prefix ~prefix:"ipc://" x);
+    x
+  let to_string x = x
+end
+
+module Inproc : sig
+  type t 
+  val of_string : string -> t
+  val to_string : t -> string 
+end = struct
+  type t = string
+  let of_string x =
+    assert (String.is_prefix ~prefix:"inproc://" x);
+    x
+  let to_string x = x
+end
+
+type t =
+| Tcp    of Tcp.t
+| Ipc    of Ipc.t
+| Inproc of Inproc.t
+
+let to_string = function
+| Tcp x -> Tcp.to_string x
+| Ipc x -> Ipc.to_string x
+| Inproc x -> Inproc.to_string x
+

ocaml/Id.ml

@@ -0,0 +1,33 @@
+open Core.Std
+
+module Id : sig
+  type t
+  val of_int : int -> t
+  val to_int : t -> int
+  val of_string : string -> t
+  val to_string : t -> string
+  val increment : t -> t
+  val decrement : t -> t
+end
+= struct
+  type t = int
+  let of_int x = 
+    assert (x>0); x
+  let to_int x = x
+  let of_string x = 
+    Int.of_string x
+    |> of_int
+  let to_string x =
+    Int.to_string x
+  let increment x = x + 1
+  let decrement x = x - 1
+end
+
+module Task = struct
+  include Id
+end
+
+module Client = struct
+  include Id
+end
+

ocaml/Makefile

@@ -24,7 +24,7 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native
 default: $(ALL_TESTS) $(ALL_EXE) .gitignore
 
 .gitignore: $(MLFILES)
-	@for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
+	@for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
 	$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
 	$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
 	qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
@@ -34,6 +34,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
 
 executables: $(QP_ROOT)/data/executables
 
+
 $(QP_ROOT)/data/executables: remake_executables
 	$(QP_ROOT)/scripts/module/create_executables_list.sh
 
@@ -68,8 +69,9 @@ ezfio.ml: ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml
 qptypes_generator.byte: qptypes_generator.ml
 	$(OCAMLBUILD) qptypes_generator.byte  -use-ocamlfind 
 
-Qptypes.ml: qptypes_generator.byte
+Git.ml Qptypes.ml: qptypes_generator.byte
 	./qptypes_generator.byte > Qptypes.ml
+	./create_git_sha1.sh
 
 ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml: 
 	$(NINJA) -C ${QP_ROOT}/install/EZFIO
@@ -78,5 +80,5 @@ Input_auto_generated.ml qp_edit.ml:
 	ei_handler.py ocaml_global
 
 clean: 
-	rm -rf _build Qptypes.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS)
+	rm -rf _build Qptypes.ml Git.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS)
 

ocaml/Message.ml

@@ -0,0 +1,323 @@
+open Core.Std
+
+(** New job : Request to create a new multi-tasked job *)
+
+module State : sig
+  type t 
+  val of_string : string -> t
+  val to_string : t -> string 
+end = struct
+  type t = string
+  let of_string x = x
+  let to_string x = x
+end
+
+module Newjob_msg : sig
+  type t = 
+  { state: State.t;
+    address_tcp: Address.Tcp.t ;
+    address_inproc: Address.Inproc.t;
+  }
+  val create : address_tcp:string -> address_inproc:string -> state:string -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+  { state: State.t;
+    address_tcp: Address.Tcp.t ;
+    address_inproc: Address.Inproc.t;
+  }
+  let create ~address_tcp ~address_inproc ~state =
+    { state = State.of_string state;
+      address_tcp = Address.Tcp.of_string address_tcp ;
+      address_inproc = Address.Inproc.of_string address_inproc ;
+    }
+  let to_string t =
+    Printf.sprintf "newjob %s %s %s"
+     ( State.to_string t.state ) 
+     ( Address.Tcp.to_string t.address_tcp ) 
+     ( Address.Inproc.to_string t.address_inproc ) 
+end
+
+
+(** Connect : connect a new client to the task server *)
+
+module Connect_msg : sig
+  type t = Tcp | Inproc | Ipc
+  val create : typ:string -> t
+  val to_string : t -> string
+end = struct
+  type t = Tcp | Inproc | Ipc
+  let create ~typ = 
+    match typ with
+    | "tcp" -> Tcp
+    | "inproc" -> Inproc
+    | "ipc" -> Ipc
+    |  _ -> assert false
+  let to_string = function
+    | Tcp    -> "connect tcp"
+    | Inproc -> "connect inproc"
+    | Ipc    -> "connect ipc"
+end
+
+(** ConnectReply : Reply to the connect messsage *)
+
+module ConnectReply_msg : sig
+  type t = 
+  { client_id: Id.Client.t ;
+    state: State.t ;
+    push_address: Address.t;
+  }
+  val create : state:State.t -> client_id:Id.Client.t -> push_address:Address.t -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+  { client_id: Id.Client.t ;
+    state: State.t ;
+    push_address: Address.t;
+  }
+  let create ~state ~client_id ~push_address = 
+    { client_id ; state ; push_address }
+  let to_string x =
+    Printf.sprintf "connect_reply %s %d %s"
+      (State.to_string x.state)
+      (Id.Client.to_int x.client_id)
+      (Address.to_string x.push_address)
+end
+
+
+(** Disconnect : disconnect a client from the task server *)
+module Disconnect_msg : sig
+  type t = 
+  { client_id: Id.Client.t ;
+    state: State.t ;
+  }
+  val create : state:string -> client_id:string -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+  { client_id: Id.Client.t ;
+    state: State.t ;
+  }
+  let create ~state ~client_id = 
+    { client_id = Id.Client.of_string client_id ; state = State.of_string state }
+  let to_string x =
+    Printf.sprintf "disconnect %s %d"
+      (State.to_string x.state)
+      (Id.Client.to_int x.client_id)
+end
+
+module DisconnectReply_msg : sig
+  type t = 
+  { finished: bool ;
+    state: State.t ;
+  }
+  val create : state:State.t -> finished:bool -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+  { finished: bool;
+    state: State.t ;
+  }
+  let create ~state ~finished = 
+    { state ; finished }
+  let to_string x =
+    Printf.sprintf "disconnect_reply %s %d"
+      (State.to_string x.state)
+      (if x.finished then 1 else 0)
+end
+
+
+
+(** AddTask : Add a new task to the queue *)
+module AddTask_msg : sig
+  type t = 
+  { state: State.t;
+    task:  string;
+  }
+  val create : state:string -> task:string -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+  { state: State.t;
+    task:  string;
+  }
+  let create ~state ~task = { state = State.of_string state ; task }
+  let to_string x =
+    Printf.sprintf "add_task %s %s" (State.to_string x.state) x.task 
+end
+
+
+(** AddTaskReply : Reply to the AddTask message *)
+module AddTaskReply_msg : sig
+  type t  
+  val create : task_id:Id.Task.t -> t
+  val to_string : t -> string
+end = struct
+  type t = Id.Task.t
+  let create ~task_id = task_id
+  let to_string x =
+    Printf.sprintf "add_task_reply %d" (Id.Task.to_int x)
+end
+
+
+(** GetTask : get a new task to do *)
+module GetTask_msg : sig
+  type t = 
+  { client_id: Id.Client.t ;
+    state: State.t ;
+  }
+  val create : state:string -> client_id:string -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+  { client_id: Id.Client.t ;
+    state: State.t ;
+  }
+  let create ~state ~client_id = 
+    { client_id = Id.Client.of_string client_id ; state = State.of_string state }
+  let to_string x =
+    Printf.sprintf "get_task %s %d"
+      (State.to_string x.state)
+      (Id.Client.to_int x.client_id)
+end
+
+(** GetTaskReply : Reply to the GetTask message *)
+module GetTaskReply_msg : sig
+  type t  
+  val create : task_id:Id.Task.t -> task:string -> t
+  val to_string : t -> string
+end = struct
+  type t =
+  { task_id: Id.Task.t ;
+    task   : string ;
+  }
+  let create ~task_id ~task = { task_id ; task }
+  let to_string x =
+    Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int x.task_id) x.task
+end
+
+
+(** TaskDone : Inform the server that a task is finished *)
+module TaskDone_msg : sig
+  type t =
+  { client_id: Id.Client.t ;
+    state: State.t ;
+    task_id:  Id.Task.t;
+  }
+  val create : state:string -> client_id:string -> task_id:string -> t
+  val to_string : t -> string
+end = struct
+  type t =
+  { client_id: Id.Client.t ;
+    state: State.t ;
+    task_id:  Id.Task.t;
+  }
+  let create ~state ~client_id ~task_id = 
+    { client_id = Id.Client.of_string client_id ; 
+      state = State.of_string state ;
+      task_id  = Id.Task.of_string task_id }
+  let to_string x =
+    Printf.sprintf "task_done %s %d %d"
+      (State.to_string x.state)
+      (Id.Client.to_int x.client_id)
+      (Id.Task.to_int x.task_id)
+end
+
+(** Terminate *)
+module Terminate_msg : sig
+  type t 
+  val create : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = Terminate
+  let create () = Terminate
+  let to_string x = "terminate"
+end
+
+(** OK *)
+module Ok_msg : sig
+  type t 
+  val create : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = Ok
+  let create () = Ok
+  let to_string x = "ok"
+end
+
+(** Error *)
+module Error_msg : sig
+  type t 
+  val create : string -> t
+  val to_string : t -> string
+end = struct
+  type t = string
+  let create x = x
+  let to_string x =
+     String.concat ~sep:" "  [ "error" ; x ] 
+end
+
+
+
+(** Message *)
+
+type t =
+| Newjob          of Newjob_msg.t
+| Connect         of Connect_msg.t
+| ConnectReply    of ConnectReply_msg.t
+| Disconnect      of Disconnect_msg.t
+| DisconnectReply of DisconnectReply_msg.t
+| GetTask         of GetTask_msg.t
+| GetTaskReply    of GetTaskReply_msg.t
+| AddTask         of AddTask_msg.t
+| AddTaskReply    of AddTaskReply_msg.t
+| TaskDone        of TaskDone_msg.t
+| Terminate       of Terminate_msg.t
+| Ok              of Ok_msg.t
+| Error           of Error_msg.t
+
+
+let of_string s = 
+  let l =
+    String.split ~on:' ' s
+    |> List.filter ~f:(fun x -> (String.strip x) <> "")
+    |> List.map ~f:String.lowercase
+  in
+  match l with
+  | "add_task"   :: state :: task ->
+       AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) )
+  | "get_task"   :: state :: client_id :: [] ->
+       GetTask (GetTask_msg.create ~state ~client_id)
+  | "task_done"  :: state :: client_id :: task_id :: [] ->
+       TaskDone (TaskDone_msg.create ~state ~client_id ~task_id)
+  | "disconnect" :: state :: client_id :: [] ->
+       Disconnect (Disconnect_msg.create ~state ~client_id)
+  | "connect"    :: t :: [] -> 
+       Connect (Connect_msg.create t)
+  | "new_job"    :: state :: push_address_tcp :: push_address_inproc :: [] -> 
+       Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
+  | "terminate"  :: [] ->
+       Terminate (Terminate_msg.create () )
+  | "ok"         :: [] ->
+       Ok (Ok_msg.create ())
+  | "error"      :: rest ->
+       Error (Error_msg.create (String.concat ~sep:" " rest))
+  | _ -> failwith "Message not understood"
+    
+
+let to_string = function
+| Newjob        x -> Newjob_msg.to_string       x
+| Connect       x -> Connect_msg.to_string      x
+| ConnectReply  x -> ConnectReply_msg.to_string x
+| Disconnect    x -> Disconnect_msg.to_string   x
+| DisconnectReply  x -> DisconnectReply_msg.to_string x
+| GetTask       x -> GetTask_msg.to_string      x
+| GetTaskReply  x -> GetTaskReply_msg.to_string x
+| AddTask       x -> AddTask_msg.to_string      x
+| AddTaskReply  x -> AddTaskReply_msg.to_string x
+| TaskDone      x -> TaskDone_msg.to_string     x
+| Terminate     x -> Terminate_msg.to_string    x
+| Ok            x -> Ok_msg.to_string           x
+| Error         x -> Error_msg.to_string        x
+
+

ocaml/Qpackage.ml

@@ -55,7 +55,6 @@ let executables = lazy (
     In_channel.input_lines in_channel
      |> List.map ~f:(fun x ->
          let e = String.split ~on:' ' x
-           |> List.map ~f:String.strip
            |> List.filter ~f:(fun x -> x <> "")
          in
          match e with

ocaml/Queuing_system.ml

@@ -0,0 +1,118 @@
+open Core.Std
+
+
+type t =
+{ queued         : Id.Task.t list ;
+  running        : (Id.Task.t, Id.Client.t) Map.Poly.t ;
+  tasks          : (Id.Task.t, string)      Map.Poly.t;
+  clients        : Id.Client.t Set.Poly.t;
+  next_client_id : Id.Client.t;
+  next_task_id   : Id.Task.t;
+}
+
+
+
+let create () =
+  { queued         = [] ; 
+    running        = Map.Poly.empty ;
+    tasks          = Map.Poly.empty;
+    clients        = Set.Poly.empty;
+    next_client_id = Id.Client.of_int 1;
+    next_task_id   = Id.Task.of_int 1;
+  }
+
+
+
+
+let add_task ~task q =
+  let task_id =
+    q.next_task_id 
+  in
+  { q with
+    queued = task_id :: q.queued ;
+    tasks  = Map.add q.tasks ~key:task_id ~data:task ;
+    next_task_id = Id.Task.increment task_id ;
+  }, task_id
+
+
+
+
+let add_client q =
+  let client_id =
+    q.next_client_id 
+  in
+  { q with
+    clients = Set.add q.clients client_id;
+    next_client_id = Id.Client.increment client_id;
+  }, client_id
+
+
+let pop_task ~client_id q = 
+  let { queued ; running ; _ } =
+    q
+  in
+  assert (Set.mem q.clients client_id);
+  match queued with
+  | task_id :: new_queue ->
+    let new_q =
+      { q with
+        queued = new_queue ;
+        running = Map.add running ~key:task_id ~data:client_id ;
+      }
+    in new_q, Some task_id, (Map.find q.tasks task_id)
+  | [] -> q, None, None
+    
+
+let del_client ~client_id q =
+  assert (Set.mem q.clients client_id);
+  { q with 
+    clients = Set.remove q.clients client_id }
+
+
+let end_task ~task_id ~client_id q = 
+  let { running ; tasks ; _ } =
+    q
+  in
+  assert (Set.mem q.clients client_id);
+  let () = 
+    match Map.Poly.find running task_id with
+    | None -> failwith "Task already finished"
+    | Some client_id_check -> assert (client_id_check = client_id)
+  in
+  { q with
+    running  = Map.remove running task_id ;
+    tasks    = Map.remove tasks task_id ;
+  }
+    
+
+
+let number_of_queued q =
+  List.length q.queued
+
+let number_of_running q =
+  Map.length q.running
+
+
+let to_string { queued ; running ; tasks ; _ } =
+  let q =
+    List.map ~f:Id.Task.to_string queued
+    |> String.concat ~sep:" ; "
+  and r =
+    Map.Poly.to_alist running
+    |> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", "
+       ^(Id.Client.to_string c)^")") 
+    |> String.concat ~sep:" ; "
+  and t = 
+    Map.Poly.to_alist tasks
+    |> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", \""
+       ^c^"\")") 
+    |> String.concat ~sep:" ; "
+  in
+  Printf.sprintf "{
+queued   : { %s }
+running  : { %s }
+tasks    : [ %s
+           ]
+}" q r t
+
+  

ocaml/TaskServer.ml

@@ -0,0 +1,337 @@
+open Core.Std
+open Qptypes
+
+(**
+The tasks server listens on a REQ socket and accepts the following commands:
+
+* "new_job %s %s %s" state push_address_tcp push_address_inproc -> "OK"
+  -> "OK"
+
+* "connect %s" ["tcp"|"inproc"]
+  -> "%d %s %s" id state push_address
+
+* "disconnect %d" id
+  -> "OK"
+
+* "get_task %d %s" id state
+  -> "%d %s" task_id task
+
+* "task_done %d task_id %s" id state
+  -> "%d %s" task_id task
+
+*)
+
+let bind_socket ~socket_type ~socket ~address =
+  try
+    ZMQ.Socket.bind socket address
+  with
+  | Unix.Unix_error (_, message, f) ->
+    failwith @@ Printf.sprintf
+        "\n%s\nUnable to bind the %s socket :\n %s\n%s"
+        f socket_type address message
+  | other_exception -> raise other_exception
+
+
+(** Name of the host on which the server runs *)
+let hostname = lazy (
+    try
+      Unix.gethostname ()
+    with
+    | _ -> "localhost"
+  )
+
+
+(** IP address *)
+let ip_address = lazy (
+  match Sys.getenv "QP_NIC" with
+  | None ->
+      begin
+        try
+          Lazy.force hostname
+          |> Unix.Inet_addr.of_string_or_getbyname
+          |> Unix.Inet_addr.to_string
+        with
+        | Unix.Unix_error _ ->
+            failwith "Unable to find IP address from host name."
+      end
+  | Some interface ->
+      begin
+        try
+          ok_exn Linux_ext.get_ipv4_address_for_interface interface
+        with
+        | Unix.Unix_error _ ->
+            Lazy.force hostname
+            |> Unix.Inet_addr.of_string_or_getbyname
+            |> Unix.Inet_addr.to_string
+      end
+)
+
+
+let stop ~port =
+  let zmq_context =
+    ZMQ.Context.create ()
+  in
+  let req_socket = 
+    ZMQ.Socket.create zmq_context ZMQ.Socket.req
+  and address =
+    Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
+  in
+  ZMQ.Socket.connect req_socket address;
+
+  Message.Terminate (Message.Terminate_msg.create ())
+  |> Message.to_string
+  |> ZMQ.Socket.send ~block:false req_socket ;
+
+  let msg = 
+    ZMQ.Socket.recv req_socket
+    |> Message.of_string
+  in
+  let () =
+    match msg with
+    | Message.Ok _ -> ()
+    | _ -> failwith "Problem in termination"
+  in
+  ZMQ.Socket.set_linger_period req_socket 1000;
+  ZMQ.Socket.close req_socket 
+  
+
+(** Run the task server *)
+let run ~port =
+
+  let zmq_context =
+    ZMQ.Context.create ()
+  in
+
+  let rep_socket = 
+    ZMQ.Socket.create zmq_context ZMQ.Socket.rep
+  and address =
+    Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
+  in
+  bind_socket "REP" rep_socket address;
+
+  let pollitem =
+    ZMQ.Poll.mask_of
+      [| (rep_socket, ZMQ.Poll.In) |]
+  in
+
+  Printf.printf "Task server running : %s\n%!" address;
+
+  (** State variables *)
+  let q = ref
+     (Queuing_system.create ())
+  and running = 
+     ref true
+  and job =
+     ref None
+  in
+
+  let get_state () =
+    match !job with
+    | None   -> None
+    | Some j -> Some j.Message.Newjob_msg.state
+  in
+
+  let get_tcp_address () =
+    match !job with
+    | Some j -> Address.Tcp j.Message.Newjob_msg.address_tcp
+    | None   -> assert false
+  in
+
+  let get_inproc_address () =
+    match !job with
+    | Some j -> Address.Inproc j.Message.Newjob_msg.address_inproc
+    | None   -> assert false
+  in
+
+  let ok =
+    Message.Ok (Message.Ok_msg.create ())
+  in
+
+  while ( !running )
+  do
+    let state =
+      get_state ()
+    and polling =
+      ZMQ.Poll.poll ~timeout:1000 pollitem
+    in
+
+    let terminate () = 
+      running := false;
+      Message.to_string ok
+      |> ZMQ.Socket.send ~block:false rep_socket 
+
+    and newjob x =
+      q := Queuing_system.create ();
+      job := Some x;
+      Message.to_string ok
+      |> ZMQ.Socket.send ~block:false rep_socket 
+
+    and connect state msg = 
+      let push_address = 
+        match msg with
+        | Message.Connect_msg.Tcp    -> get_tcp_address ()
+        | Message.Connect_msg.Inproc -> get_inproc_address ()
+        | Message.Connect_msg.Ipc    -> assert false
+      in
+      let new_q, client_id =
+         Queuing_system.add_client !q
+      in
+      q := new_q;
+      Message.ConnectReply (Message.ConnectReply_msg.create
+        ~state ~client_id ~push_address)
+      |> Message.to_string
+      |> ZMQ.Socket.send ~block:false rep_socket
+
+    and disconnect state msg = 
+      let s, c =
+        msg.Message.Disconnect_msg.state    ,
+        msg.Message.Disconnect_msg.client_id
+      in
+      assert (s = state);
+      let new_q = 
+        Queuing_system.del_client ~client_id:c !q
+      in
+      q := new_q;
+      let finished =
+        Queuing_system.number_of_queued !q +
+        Queuing_system.number_of_running !q = 0
+      in
+      Message.DisconnectReply (Message.DisconnectReply_msg.create
+        ~state ~finished)
+      |> Message.to_string 
+      |> ZMQ.Socket.send ~block:false rep_socket
+
+    and add_task state msg =
+      let s, task =
+        msg.Message.AddTask_msg.state, 
+        msg.Message.AddTask_msg.task
+      in
+      assert (s = state);
+      Message.to_string ok
+      |> ZMQ.Socket.send ~block:false rep_socket
+      ;
+      begin
+        match 
+           String.split ~on:' ' msg.Message.AddTask_msg.task
+           |> List.filter ~f:(fun x -> x <> "")
+        with
+        | "triangle" :: str_l :: [] ->
+          begin
+            let l =
+              Int.of_string str_l
+            in
+            for j=1 to l
+            do
+              let task = 
+                Printf.sprintf "%d %s" j str_l
+              in
+              let new_q, _ = 
+                Queuing_system.add_task ~task !q
+              in
+              q := new_q
+            done
+          end
+        | "range" :: str_i :: str_j :: [] ->
+          begin
+            let i, j =
+              Int.of_string str_i,
+              Int.of_string str_j
+            in
+            for k=i to (j+1)
+            do
+              let task = 
+                Int.to_string k
+              in
+              let new_q, task_id = 
+                Queuing_system.add_task ~task !q
+              in
+              q := new_q
+            done
+          end
+        | _ ->
+            let new_q, task_id = 
+              Queuing_system.add_task ~task !q
+            in
+            q := new_q
+      end
+      
+    and get_task state msg =
+      let s, client_id =
+        msg.Message.GetTask_msg.state, 
+        msg.Message.GetTask_msg.client_id
+      in
+      assert (s = state);
+      let new_q, task_id, task = 
+        Queuing_system.pop_task ~client_id !q
+      in
+      q := new_q;
+      let reply = 
+        match (task, task_id) with
+        | Some task, Some task_id ->
+           Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id)
+        | _ -> Message.Terminate (Message.Terminate_msg.create ())
+      in
+      Message.to_string reply
+      |> ZMQ.Socket.send ~block:false rep_socket
+      
+    and task_done state msg =
+      let s, client_id, task_id =
+        msg.Message.TaskDone_msg.state,
+        msg.Message.TaskDone_msg.client_id,
+        msg.Message.TaskDone_msg.task_id
+      in
+      assert (s = state);
+      let new_q = 
+        Queuing_system.end_task ~task_id ~client_id !q
+      in
+      q := new_q;
+      Message.to_string ok
+      |> ZMQ.Socket.send ~block:false rep_socket
+      
+    and error msg = 
+      Message.Error (Message.Error_msg.create msg)
+      |> Message.to_string
+      |> ZMQ.Socket.send ~block:false rep_socket
+    in
+
+    if (polling.(0) = Some ZMQ.Poll.In) then
+      let raw_message = 
+          ZMQ.Socket.recv rep_socket
+      in
+      try
+        let message = 
+          Message.of_string raw_message
+        in
+(*
+        Printf.printf "%d %d : %s\n%!"
+        (Queuing_system.number_of_queued !q)
+        (Queuing_system.number_of_running !q)
+        (Message.to_string message);
+          Printf.printf "%s\n%!" (Queuing_system.to_string !q);  *)
+        match (state, message) with
+        | _     , Message.Terminate   _ -> terminate ()
+        | None  , Message.Newjob      x -> newjob x
+        | None  ,                     _ -> error "No job is running"
+        | _     , Message.Newjob      _ -> error "A job is already running"
+        | Some s, Message.Connect     x -> connect s x
+        | Some s, Message.Disconnect  x -> disconnect s x
+        | Some s, Message.AddTask     x -> add_task s x
+        | Some s, Message.GetTask     x -> get_task s x
+        | Some s, Message.TaskDone    x -> task_done s x
+        | _     , _                     ->
+          error ("Invalid message : "^(Message.to_string message))
+      with
+      | Failure f -> error (f^" : "^raw_message)
+      | Assert_failure (f,i,j) -> error (Printf.sprintf "%s:%d:%d : %s" f i j raw_message)
+      
+  done;   
+  ZMQ.Socket.set_linger_period rep_socket 1000;
+  ZMQ.Socket.close rep_socket 
+
+
+(*
+let () =
+  Printf.printf "export QP_RUN_ADDRESS=tcp://%s:%d\n%!" (Lazy.force ip_address) (Lazy.force port)
+*)
+
+

ocaml/_tags

@@ -1,2 +1,2 @@
-true: package(core,sexplib.syntax,cryptokit)
+true: package(core,sexplib.syntax,cryptokit,ZMQ)
 true: thread

ocaml/create_git_sha1.sh

@@ -0,0 +1,12 @@
+#!/bin/bash
+
+SHA1=$(git log -1  | head -1 | cut -d ' ' -f 2)
+DATE=$(git log -1  | grep Date | cut -d ':' -f 2-)
+MESSAGE=$(git log -1  | tail -1)
+cat << EOF > Git.ml
+open Core.Std
+let sha1 = "$SHA1" |> String.strip
+let date = "$DATE" |> String.strip
+let message = "$MESSAGE" |> String.strip
+EOF
+

ocaml/qp_edit.ml

@@ -13,13 +13,13 @@ This file is autogenerad by
 (** Keywords used to define input sections *)
 type keyword = 
 | Ao_basis
+| Determinants
 | Determinants_by_hand
 | Electrons
-| Mo_basis
-| Nuclei
-| Determinants
 | Hartree_fock
 | Integrals_bielec
+| Mo_basis
+| Nuclei
 | Perturbation
 | Properties
 | Pseudo
@@ -29,12 +29,12 @@ type keyword =
 let keyword_to_string = function
 | Ao_basis              -> "AO basis"
 | Determinants_by_hand  -> "Determinants_by_hand"
-| Electrons             -> "Electrons"
-| Mo_basis              -> "MO basis"
-| Nuclei                -> "Molecule"
 | Determinants -> "Determinants"
+| Electrons             -> "Electrons"
 | Hartree_fock -> "Hartree_fock"
 | Integrals_bielec -> "Integrals_bielec"
+| Mo_basis              -> "MO basis"
+| Nuclei                -> "Molecule"
 | Perturbation -> "Perturbation"
 | Properties -> "Properties"
 | Pseudo -> "Pseudo"
@@ -88,16 +88,16 @@ let get s =
            f Determinants_by_hand.(read, to_rst)
          | Determinants ->
            f Determinants.(read, to_rst)
-         | Hartree_fock ->
-           f Hartree_fock.(read, to_rst)
          | Integrals_bielec ->
            f Integrals_bielec.(read, to_rst)
-         | Perturbation ->
-           f Perturbation.(read, to_rst)
-         | Properties ->
-           f Properties.(read, to_rst)
          | Pseudo ->
            f Pseudo.(read, to_rst)
+         | Perturbation ->
+           f Perturbation.(read, to_rst)
+         | Hartree_fock ->
+           f Hartree_fock.(read, to_rst)
+         | Properties ->
+           f Properties.(read, to_rst)
       end
     with
     | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@@ -136,11 +136,11 @@ let set str s =
       let open Input in
         match s with
         | Determinants -> write Determinants.(of_rst, write) s
-        | Hartree_fock -> write Hartree_fock.(of_rst, write) s
         | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
-        | Perturbation -> write Perturbation.(of_rst, write) s
-        | Properties -> write Properties.(of_rst, write) s
         | Pseudo -> write Pseudo.(of_rst, write) s
+        | Perturbation -> write Perturbation.(of_rst, write) s
+        | Hartree_fock -> write Hartree_fock.(of_rst, write) s
+        | Properties -> write Properties.(of_rst, write) s
         | Electrons        -> write Electrons.(of_rst, write) s
         | Determinants_by_hand     -> write Determinants_by_hand.(of_rst, write) s
         | Nuclei           -> write Nuclei.(of_rst, write) s
@@ -189,11 +189,11 @@ let run check_only ezfio_filename =
       Ao_basis;
       Electrons ;
       Determinants ; 
-      Hartree_fock ; 
       Integrals_bielec ; 
-      Perturbation ; 
-      Properties ; 
       Pseudo ; 
+      Perturbation ; 
+      Hartree_fock ; 
+      Properties ; 
       Mo_basis;
       Determinants_by_hand ;
   ]
@@ -212,7 +212,7 @@ let run check_only ezfio_filename =
   match check_only with
   | true  -> ()
   | false -> 
-    Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename 
+    Printf.sprintf "%s %s" editor temp_filename 
     |> Sys.command_exn 
   ;
 

ocaml/qp_print.ml

@@ -41,7 +41,7 @@ let run_i ~action ezfio_filename =
   let action = create_i_action action in
 
   if (not (Sys.file_exists_exn ezfio_filename)) then
-    failwith (ezfio_filename^" does not exists");
+    failwith (ezfio_filename^" does not exist");
 
   Ezfio.set_file ezfio_filename;
 
@@ -133,7 +133,7 @@ let run_i ~action ezfio_filename =
 let run_o ~action ezfio_filename =
 
   if (not (Sys.file_exists_exn ezfio_filename)) then
-    failwith (ezfio_filename^" does not exists");
+    failwith (ezfio_filename^" does not exist");
 
   (* Open EZFIO *)
   Ezfio.set_file ezfio_filename;

ocaml/qp_run.ml

@@ -17,13 +17,38 @@ let run exe ezfio_file =
   if (not (List.exists ~f:(fun (x,_) -> x = exe) executables)) then
     failwith ("Executable "^exe^" not found");
 
+  Printf.printf "%s\n" (Time.to_string time_start);
   Printf.printf "===============\nQuantum Package\n===============\n\n";
-  Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
+  Printf.printf "Git Commit: %s\n" Git.message;
+  Printf.printf "Git Date  : %s\n" Git.date;
+  Printf.printf "Git SHA1  : %s\n" Git.sha1;
+  Printf.printf "\n\n%!";
 
+
+  (** Check input *)
   match (Sys.command ("qp_edit -c "^ezfio_file)) with
   | 0 -> ()
   | i -> failwith "Error: Input inconsistent\n";
   ;
+
+
+  (** Start task server *)
+  let port_number = 
+    12345
+  in
+  let address =
+    Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) port_number
+  in
+  let task_thread =
+     let thread = 
+      Thread.create ( fun () -> 
+         TaskServer.run port_number )
+     in
+     thread ();
+  in
+  Unix.putenv ~key:"QP_RUN_ADDRESS" ~data:address;
+
+  (** Run executable *)
   let exe =
     match (List.find ~f:(fun (x,_) -> x = exe) executables) with
     | None -> assert false
@@ -34,6 +59,9 @@ let run exe ezfio_file =
   | i -> Printf.printf "Program exited with code %d.\n%!" i;
   ;
 
+  TaskServer.stop ~port:port_number;
+  Thread.join task_thread;
+
   let duration = Time.diff (Time.now()) time_start 
   |> Core.Span.to_string in
   Printf.printf "Wall time : %s\n\n" duration;
@@ -60,6 +88,7 @@ Executes a Quantum Package binary file among these:\n\n"
   (fun exe ezfio_file () ->
     run exe ezfio_file
   )
-  |> Command.run 
+  |> Command.run   ~version: Git.sha1   ~build_info: Git.message
 ;;
 
+

ocaml/test_message.ml

@@ -0,0 +1,89 @@
+open Core.Std
+
+let () =
+  Message.of_string "new_job tcp://127.0.0.1 inproc://ao_ints:12345 ao_integrals"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  Message.of_string "connect tcp"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  Message.of_string "connect inproc"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  Message.of_string "disconnect 3 mystate"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  Message.of_string "get_task 3 mystate"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  Message.of_string "task_done  1 mystate  3"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  Message.of_string "add_task mystate 1 2 3 4 5 6"
+  |> Message.to_string 
+  |> print_endline
+  ;
+
+  try
+    Message.of_string "new_job inproc://ao_ints tcp://127.0.0.1:12345 ao_integrals"
+    |> Message.to_string 
+    |> print_endline
+    ;
+    failwith "Should have failed"
+  with
+  | Assert_failure _ -> print_endline "OK" 
+  ;
+
+  try
+    Message.of_string "new_job tcp://ao_ints inproc://ao_ints"
+    |> Message.to_string 
+    |> print_endline
+    ;
+    assert false
+  with
+  | Failure _ -> print_endline "OK" 
+  ;
+
+  try
+    Message.of_string "disconnect -4 mystate"
+    |> Message.to_string 
+    |> print_endline
+    ;
+    assert false
+  with
+  | Assert_failure _ -> print_endline "OK" 
+  ;
+
+  try
+    Message.of_string "disconnect mystate 3"
+    |> Message.to_string 
+    |> print_endline
+    ;
+    assert false
+  with
+  | Failure _ -> print_endline "OK" 
+  ;
+
+  try
+    Message.of_string "connect tcp tcp://127.0.0.1"
+    |> Message.to_string 
+    |> print_endline
+    ;
+    assert false
+  with
+  | Failure _ -> print_endline "OK" 
+  ;
+
+

ocaml/test_queuing_system.ml

@@ -0,0 +1,102 @@
+open Core.Std
+
+let () =
+
+  let nclients =
+    8
+  in
+
+  let q = 
+    Queuing_system.create ()
+  in
+
+  let tasks =
+     Array.init 20 ~f:(fun i -> Printf.sprintf "Task %d" i)
+     |> Array.to_list
+  in
+
+  let (q,_) =
+   List.fold_left tasks ~init:(q, q.Queuing_system.next_task_id)
+     ~f:(fun (q,_) task -> Queuing_system.add_task ~task q)
+  in
+  print_endline @@ Queuing_system.to_string q ;
+
+  let rec aux q clients = function
+  | 0 -> q, clients
+  | i -> 
+      let new_q, client_id = 
+        Queuing_system.add_client q
+      in
+      aux new_q (client_id::clients) (i-1)
+  in
+  let q, _ = 
+    aux q [] nclients
+  in
+
+  let rec aux q = function
+  | 0 -> q
+  | i -> 
+    begin
+      let c =
+        Id.Client.of_int i
+      in
+      let new_q, task_id, task =
+        Queuing_system.pop_task ~client_id:c q
+      in
+      begin
+        match task_id, task with
+        | Some task_id, Some task ->
+           Printf.printf "Task Running: %d %s\n" (Id.Task.to_int task_id) task
+        | _   -> Printf.printf "Done!\n"
+      end;
+      aux new_q (i-1)
+    end
+  in
+
+  let rec aux2 q = function
+  | 0 -> q
+  | i -> 
+    begin
+      let task_id = 
+        (Id.Task.of_int i)
+      in
+      try
+        let client_id = 
+          Map.Poly.find_exn q.Queuing_system.running task_id
+        in
+        let new_q =
+          Queuing_system.end_task ~task_id ~client_id q
+        in
+        Printf.printf "Task Done : %d\n" (Id.Task.to_int task_id) ;
+        aux2 new_q (i-1)
+      with
+      | _ -> aux2 q 0
+    end
+  in
+  let q = 
+    aux q nclients
+  in
+  print_endline @@ Queuing_system.to_string q ;
+
+  let q = 
+    aux2 q nclients
+  in
+  print_endline @@ Queuing_system.to_string q ;
+  Printf.printf "Queued : %d\n Running : %d\n" 
+     (Queuing_system.number_of_queued q)
+     (Queuing_system.number_of_running q)
+  ;
+  let q = 
+    aux q nclients
+  in
+  print_endline @@ Queuing_system.to_string q ;
+  let q = 
+    aux2 q nclients
+  in
+  print_endline @@ Queuing_system.to_string q ;
+
+
+(*
+  List.map ~f:Id.Task.to_int tasks
+  |> List.iter ~f:(fun x -> Printf.printf "%d\n" x)
+*)

ocaml/test_task_server.ml

@@ -0,0 +1,5 @@
+open Core
+
+let () =
+  TaskServer.run 12345
+

ocaml/test_task_server.py

@@ -0,0 +1,46 @@
+#!/usr/bin/python
+
+import zmq
+import sys, os
+
+
+def main():
+  context = zmq.Context()
+  socket = context.socket(zmq.REQ)
+  socket.connect(os.environ["QP_RUN_ADDRESS"])
+
+  def send(msg,expected):
+    print "Send  : ", msg
+    print " -> ", socket.send(msg)
+    reply = socket.recv()
+    print "Reply : ", reply
+    print ""
+    assert (reply == expected)
+       
+
+  send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals",
+       "ok")
+  send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals",
+       "error A job is already running")
+
+  send("connect","error Message not understood : connect")
+
+  send("connect  tcp","connect_reply ao_integrals 1 tcp://130.120.229.139:12345")
+  send("connect  inproc","connect_reply ao_integrals 2 inproc://ao_integrals")
+  send("disconnect ao_integrals 3","error Queuing_system.ml:65:2 : disconnect ao_integrals 3")
+  send("disconnect ao_integrals 2","disconnect_reply ao_integrals 1")
+  send("connect  inproc","connect_reply ao_integrals 3 inproc://ao_integrals")
+
+  for i in range(10):
+     send("add_task ao_integrals %d %d"%(i,i+10), "ok")
+
+  for i in range(10):
+     send("get_task ao_integrals 3", "get_task_reply %d %d %d"%(i+1,i,i+10))
+     send("task_done ao_integrals 3 %d"%(i+1), "ok")
+
+  send("get_task ao_integrals 3", "terminate")
+
+  send("terminate","ok")
+
+if __name__ == '__main__':
+  main()

plugins/CAS_SD/cas_s_selected.irp.f

@@ -30,7 +30,7 @@ program full_ci
   endif
 
   do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    call H_apply_CAS_S_selected(pt2, norm_pert, H_pert_diag,  N_st)
+    call H_apply_CAS_S_selected_no_skip(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det

plugins/CISD/.gitignore

@@ -20,6 +20,7 @@ Pseudo
 Selectors_full
 SingleRefMethod
 Utils
+ZMQ
 cisd
 cisd_lapack
 ezfio_interface.irp.f

plugins/CISD_selected/.gitignore

@@ -23,6 +23,7 @@ Pseudo
 Selectors_full
 SingleRefMethod
 Utils
+ZMQ
 cisd_selection
 ezfio_interface.irp.f
 irpf90.make

plugins/CISD_selected/README.rst

@@ -196,6 +196,10 @@ Documentation
 .. by the `update_README.py` script.
 
 
+`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
+  Undocumented
+
+
 h_apply_cisd
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

plugins/CISD_selected/cisd_selected.irp.f

@@ -31,9 +31,9 @@ program cisd
      print *,  'PT2                          = ', pt2(i)
      print *,  'E                            = ', CI_energy(i) 
      print *,  'E_before     +PT2            = ', (E_old(i)+pt2(i)) 
-!   print *,  'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1))
     enddo
     E_old = CI_energy
+    call save_wavefunction
     if (abort_all) then
       exit
     endif

plugins/FCIdump/.gitignore

@@ -16,6 +16,7 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
+ZMQ
 ezfio_interface.irp.f
 fcidump
 irpf90.make

plugins/Full_CI/.gitignore

@@ -22,6 +22,7 @@ Properties
 Pseudo
 Selectors_full
 Utils
+ZMQ
 ezfio_interface.irp.f
 full_ci
 full_ci_no_skip

plugins/Hartree_Fock/.gitignore

@@ -18,6 +18,7 @@ Nuclei
 Pseudo
 SCF
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities

plugins/Hartree_Fock/EZFIO.cfg

@@ -2,7 +2,7 @@
 type: Threshold
 doc: Threshold on the convergence of the Hartree Fock energy
 interface: ezfio,provider,ocaml
-default: 1.e-10
+default: 1.e-12
 
 [n_it_scf_max]
 type: Strictly_positive_int

plugins/Hartree_Fock/Fock_matrix.irp.f

@@ -73,10 +73,6 @@
      enddo
      
    endif
-   ! Introduce level shift here
-   do i = elec_alpha_num+1, mo_tot_num
-     Fock_matrix_mo(i,i) += level_shift
-   enddo
 
    do i = 1, mo_tot_num
      Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) 

plugins/Hartree_Fock/README.rst

@@ -52,7 +52,7 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 
-`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
+`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L112>`_
   diagonal element of the fock matrix calculated as the sum over all the interactions
   with all the electrons in the RHF determinant
   diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@@ -114,7 +114,7 @@ Documentation
   .br
 
 
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L375>`_
+`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L392>`_
   Undocumented
 
 

plugins/Hartree_Fock/diagonalize_fock.irp.f

@@ -11,55 +11,55 @@
    double precision, allocatable  :: work(:), F(:,:), S(:,:)
    
 
-   if (mo_tot_num == ao_num) then
-       ! Solve H.C = E.S.C in AO basis set
-
-       allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
-       do j=1,ao_num
-         do i=1,ao_num
-           S(i,j) = ao_overlap(i,j)
-           F(i,j) = Fock_matrix_ao(i,j)
-         enddo
-       enddo
-
-       n = ao_num
-       lwork = 1+6*n + 2*n*n
-       liwork = 3 + 5*n
-       
-       allocate(work(lwork), iwork(liwork) )
-
-       lwork = -1
-       liwork = -1
-
-       call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
-         diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
-
-       if (info /= 0) then
-         print *,  irp_here//' failed : ', info
-         stop 1
-       endif
-       lwork = int(work(1))
-       liwork = iwork(1)
-       deallocate(work,iwork)
-       allocate(work(lwork), iwork(liwork) )
-
-       call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
-         diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
-
-       if (info /= 0) then
-         print *,  irp_here//' failed : ', info
-         stop 1
-       endif
-       do j=1,mo_tot_num
-         do i=1,ao_num
-           eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
-         enddo
-       enddo
-
-       deallocate(work, iwork, F, S)
-
-  else 
-
+!   if (mo_tot_num == ao_num) then
+!       ! Solve H.C = E.S.C in AO basis set
+!
+!       allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
+!       do j=1,ao_num
+!         do i=1,ao_num
+!           S(i,j) = ao_overlap(i,j)
+!           F(i,j) = Fock_matrix_ao(i,j)
+!         enddo
+!       enddo
+!
+!       n = ao_num
+!       lwork = 1+6*n + 2*n*n
+!       liwork = 3 + 5*n
+!       
+!       allocate(work(lwork), iwork(liwork) )
+!
+!       lwork = -1
+!       liwork = -1
+!
+!       call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
+!         diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
+!
+!       if (info /= 0) then
+!         print *,  irp_here//' failed : ', info
+!         stop 1
+!       endif
+!       lwork = int(work(1))
+!       liwork = iwork(1)
+!       deallocate(work,iwork)
+!       allocate(work(lwork), iwork(liwork) )
+!
+!       call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
+!         diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
+!
+!       if (info /= 0) then
+!         print *,  irp_here//' failed : ', info
+!         stop 1
+!       endif
+!       do j=1,mo_tot_num
+!         do i=1,ao_num
+!           eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
+!         enddo
+!       enddo
+!
+!       deallocate(work, iwork, F, S)
+!
+!  else 
+!
        ! Solve H.C = E.C in MO basis set
        
        allocate( F(mo_tot_num_align,mo_tot_num) )
@@ -69,6 +69,12 @@
          enddo
        enddo
        
+
+       ! Insert level shift here
+       do i = elec_alpha_num+1, mo_tot_num
+         Fock_matrix_mo(i,i) += level_shift
+       enddo
+
        n = mo_tot_num
        lwork = 1+6*n + 2*n*n
        liwork = 3 + 5*n
@@ -105,7 +111,12 @@
          0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
        deallocate(work, iwork, F)
 
-  endif
+       ! Remove level shift 
+       do i = elec_alpha_num+1, mo_tot_num
+         Fock_matrix_mo(i,i) -= level_shift
+       enddo
+
+!  endif
 
 END_PROVIDER
  

plugins/Hartree_Fock/huckel.irp.f

@@ -8,8 +8,6 @@ subroutine huckel_guess
   double precision               :: c
   character*(64)                 :: label
 
-  mo_coef = ao_ortho_lowdin_coef
-  TOUCH mo_coef
   label = "Guess"
   call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,          &
                                      size(mo_mono_elec_integral,1),  &

plugins/MP2/.gitignore

@@ -22,8 +22,10 @@ Pseudo
 Selectors_full
 SingleRefMethod
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
 mp2
+mp2_wf
 tags

plugins/MP2/H_apply.irp.f

@@ -8,7 +8,7 @@ s.set_perturbation("Moller_plesset")
 print s
 
 s = H_apply("mp2_selection")
-s.set_selection_pt2("Moller_plesset")
+s.set_selection_pt2("Moller_Plesset")
 print s
 END_SHELL
 

plugins/MP2/README.rst

@@ -83,6 +83,35 @@ h_apply_mp2_monoexc
   Assume N_int is already provided.
 
 
+h_apply_mp2_selection
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_mp2_selection_diexc
+  Undocumented
+
+
+h_apply_mp2_selection_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mp2_selection_diexcp
+  Undocumented
+
+
+h_apply_mp2_selection_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
 `mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_
   Undocumented
 
+
+`mp2_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2_wf.irp.f#L1>`_
+  Save the MP2 wave function
+

plugins/MP2/mp2_wf.irp.f

@@ -12,8 +12,7 @@ program mp2_wf
   allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
   
   pt2 = 1.d0
-  selection_criterion = 1.e-12
-  selection_criterion_min = 1.e-12
+  selection_criterion_factor = 0.d0
   TOUCH selection_criterion_min selection_criterion selection_criterion_factor
   call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag,  N_st)
   psi_det = psi_det_sorted

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -23,25 +23,28 @@
    call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,&
        size(psi_ref_coef_restart,1), n_states, ihpsi)
    call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
+! TODO --- Test perturbatif  ------
    do k=1,N_states
      lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
      tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
-     i_pert = 1
-     if((ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) .ge. 0.5d0 & 
-        .and. (ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) > 0.d0 )then  ! test on the first order coefficient
-      i_pert = 0
-     endif
-     do j = 1, N_det_ref
-      call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
-      if(dabs(hij * tmp).ge.0.5d0)then
-       i_pert_count +=1
+     i_pert = 0
+     ! Perturbation only if 1st order < 0.5 x second order
+     if((ihpsi(k) * lambda_pert(k,i)) < 0.5d0 * psi_non_ref_coef_restart(i,k)  )then
        i_pert = 1
-       exit
-      endif
-     enddo
+     else
+       do j = 1, N_det_ref
+         call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
+         ! Perturbation diverges when hij*tmp > 0.5
+         if(dabs(hij * tmp).ge.0.5d0)then
+           i_pert_count +=1
+           i_pert = 1
+           exit
+         endif
+       enddo
+     endif
      if( i_pert == 1)then
-      pert_determinants(k,i) = i_pert
+       pert_determinants(k,i) = i_pert
      endif
      if(pert_determinants(k,i) == 1)then
        i_ok +=1
@@ -50,6 +53,7 @@
        lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
      endif
    enddo
+! TODO --- Fin test perturbatif ------
  enddo
 !if(oscillations)then
 ! print*,'AVERAGING the lambda_mrcc with those of the previous iterations'

plugins/Perturbation/perturbation.template.f

@@ -2,6 +2,8 @@ BEGIN_SHELL [ /usr/bin/env python ]
 import perturbation
 END_SHELL
 
+
+  
 subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
   implicit none
   BEGIN_DOC
@@ -28,10 +30,19 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   integer :: N_minilist_gen
   logical :: fullMatch
   logical, external :: is_connected_to
-
+  
+  integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
+  integer, allocatable           :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
+  integer :: mobiles(2), smallerlist
+  
+  
+  integer(bit_kind), allocatable :: microlist_gen(:,:,:)
+  integer, allocatable           :: idx_microlist_gen(:), N_microlist_gen(:), ptr_microlist_gen(:)
+  
   allocate( minilist(Nint,2,N_det_selectors),                        &
       minilist_gen(Nint,2,N_det_generators),                         &
-      idx_minilist(N_det_selectors) )
+      idx_minilist(N_det_selectors))
+      
   
 
   ASSERT (Nint > 0)
@@ -40,27 +51,91 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   ASSERT (minval(sum_norm_pert) >= 0.d0)
   ASSERT (N_st > 0)
   
-  call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
+  
   call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
   
+  
   if(fullMatch) then
     deallocate( minilist, minilist_gen, idx_minilist )
     return
   end if
+  call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint)
+  allocate(   microlist(Nint,2,N_minilist*4),               &
+       idx_microlist(N_minilist*4),                  &
+       ptr_microlist(0:mo_tot_num*2+1),  &
+       N_microlist(0:mo_tot_num*2) )
   
+  allocate(   microlist_gen(Nint,2,N_minilist_gen*4),               &
+      idx_microlist_gen(N_minilist_gen*4 ),                  &
+      ptr_microlist_gen(0:mo_tot_num*2+1),  &
+       N_microlist_gen(0:mo_tot_num*2) )
+
+  if(key_mask(1,1) /= 0) then
+    
+    call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
+    call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,ptr_microlist_gen,Nint)
+    
+    allocate(microlist_zero(Nint,2,N_minilist))
+    allocate(idx_microlist_zero(N_minilist))
+    
+    
+    do i=0,mo_tot_num*2
+    do k=ptr_microlist(i),ptr_microlist(i+1)-1
+      idx_microlist(k) = idx_minilist(idx_microlist(k))
+    end do
+    end do
+
+
+    if(N_microlist(0) > 0) then
+      microlist_zero(:,:,1:N_microlist(0)) = microlist(:,:,1:N_microlist(0))
+      idx_microlist_zero(1:N_microlist(0)) = idx_microlist(1:N_microlist(0))
+    end if
+
+  end if
   
   do i=1,buffer_size
     
-    if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
-      cycle
-    end if
-    
     if (is_in_wavefunction(buffer(1,1,i),Nint)) then
       cycle
     endif
+      
+    if(key_mask(1,1) /= 0) then
+      call getMobiles(buffer(:,:,i), key_mask, mobiles, Nint) 
+      if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
+        smallerlist = mobiles(1)
+      else
+        smallerlist = mobiles(2)
+      end if
+      
+      if(N_microlist_gen(smallerlist) > 0) then
+        if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,ptr_microlist_gen(smallerlist):ptr_microlist_gen(smallerlist+1)-1), Nint, N_microlist_gen(smallerlist))) then
+          cycle
+        end if
+      end if
+      if(N_microlist_gen(0) > 0) then
+        if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then
+          cycle
+        end if
+      end if
+      
+      if(N_microlist(smallerlist) > 0) then
+         microlist_zero(:,:,ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = microlist(:,:,ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1)
+         idx_microlist_zero(ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = idx_microlist(ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1)
+!       call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0))
+      end if
+      call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+            c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist_zero(:,:,:),idx_microlist_zero(:),N_microlist(smallerlist)+N_microlist(0)) 
+    else
+      if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
+        cycle
+      end if
     
-    call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
-         c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
+      call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+        c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
+    end if
+    
+!     call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+!          c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
 
     do k = 1,N_st
       e_2_pert_buffer(k,i)   = e_2_pert(k)
@@ -72,11 +147,11 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
     
   enddo 
   deallocate( minilist, minilist_gen, idx_minilist )
-  
+  deallocate( microlist, idx_microlist, N_microlist,ptr_microlist )
+  deallocate( microlist_gen, idx_microlist_gen,N_microlist_gen,ptr_microlist_gen )
 end
 
 
-
 subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
   implicit none
   BEGIN_DOC

plugins/Perturbation/pt2_equations.irp.f

@@ -123,8 +123,8 @@ subroutine pt2_moller_plesset ($arguments)
   call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
   if (degree == 2) then
     call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-    delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
-            (Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
+    delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + &
+              (Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2))
     delta_e = 1.d0/delta_e
   else if (degree == 1) then
     call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
@@ -134,9 +134,14 @@ subroutine pt2_moller_plesset ($arguments)
     delta_e = 0.d0
   endif
 
-  call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
-  h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
-  do i =1,n_st
+  if (delta_e /= 0.d0) then
+    call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
+    h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
+  else
+    i_H_psi_array(:) = 0.d0
+    h = 0.d0
+  endif
+  do i =1,N_st
     H_pert_diag(i) = h
     c_pert(i) = i_H_psi_array(i) *delta_e
     e_2_pert(i) = c_pert(i) * i_H_psi_array(i)

plugins/Perturbation/selection.irp.f

@@ -20,8 +20,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
   ASSERT (N_int == N_int)
   ASSERT (N_selected >= 0)
   call omp_set_lock(H_apply_buffer_lock(1,iproc))
-  smax = selection_criterion
-  smin = selection_criterion_min
   new_size = H_apply_buffer(iproc)%N_det + n_selected
   
   if (new_size > h_apply_buffer(iproc)%sze) then
@@ -41,8 +39,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
       select_max_out = max(select_max_out,s)
     enddo
     
-     
-
     if (is_selected) then
       l = l+1
       do j=1,N_int
@@ -55,8 +51,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
       enddo
       ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num)
       ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num)
-      smax = max(s,smax)
-      smin = min(selection_criterion_min,smin)
     endif
   enddo
   H_apply_buffer(iproc)%N_det = l
@@ -65,10 +59,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
     ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
   enddo
   call omp_unset_lock(H_apply_buffer_lock(1,iproc))
-  !$OMP CRITICAL
-  selection_criterion = max(selection_criterion,smax)
-  selection_criterion_min = min(selection_criterion_min,smin)
-  !$OMP END CRITICAL
 end
 
  BEGIN_PROVIDER [ double precision, selection_criterion ]

plugins/QmcChem/.gitignore

@@ -16,6 +16,7 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities

scripts/compilation/qp_create_ninja.py

@@ -637,7 +637,7 @@ def ninja_binaries_rule():
     # c m d #
     # ~#~#~ #
 
-    l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && touch $out"]
+    l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && for i in $out ; do [ -x $$i ] && touch $$i ; done"]
 
     # ~#~#~#~#~#~ #
     # s t r i n g #

scripts/generate_h_apply.py

@@ -99,7 +99,7 @@ class H_apply(object):
   deallocate(H_jj,iorder)
     """
 
-    s["size_max"] = "256"
+    s["size_max"] = "8192"
     s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
   if (s2_eig) then
     call make_s2_eigenfunction
@@ -198,7 +198,7 @@ class H_apply(object):
       !$ call omp_unset_lock(lck)
       deallocate (e_2_pert_buffer, coef_pert_buffer)
       """
-      self.data["size_max"] = "256" 
+      self.data["size_max"] = "8192" 
       self.data["initialization"] = """
       PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
       """
@@ -265,7 +265,7 @@ class H_apply(object):
       double precision, intent(inout) :: select_max_out"""
 
       self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
-      self.data["size_max"] = "256"
+      self.data["size_max"] = "8192"
       self.data["copy_buffer"] = """
       call copy_H_apply_buffer_to_wf
       if (s2_eig) then

src/AO_Basis/README.rst

@@ -117,7 +117,7 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L65>`_
+`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
   Overlap between absolute value of atomic basis functions:
   :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
 

src/AO_Basis/aos.irp.f

@@ -24,13 +24,14 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num
   BEGIN_DOC
   ! Coefficients including the AO normalization
   END_DOC
-  double precision               :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3)
+  double precision               :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c
   integer                        :: l, powA(3), nz
-  integer                        :: i,j
+  integer                        :: i,j,k
   nz=100
   C_A(1) = 0.d0
   C_A(2) = 0.d0
   C_A(3) = 0.d0
+  ao_coef_normalized = 0.d0
   do i=1,ao_num
     powA(1) = ao_power(i,1)
     powA(2) = ao_power(i,2)
@@ -39,6 +40,17 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num
       call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
       ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
     enddo
+    ! Normalization of the contracted basis functions
+    norm = 0.d0
+    do j=1,ao_prim_num(i)
+     do k=1,ao_prim_num(i)
+      call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
+      norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
+     enddo
+    enddo
+    do j=1,ao_prim_num(i)
+      ao_coef_normalized(i,j) = ao_coef_normalized(i,j)/sqrt(norm)
+    enddo
   enddo
 END_PROVIDER
 

src/Bitmask/README.rst

@@ -80,7 +80,7 @@ Documentation
   Bitmask to include all possible single excitations from Hartree-Fock
 
 
-`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_
+`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L344>`_
   Reunion of the inactive, active and virtual bitmasks
 
 
@@ -142,7 +142,7 @@ Documentation
   Hartree Fock bit mask
 
 
-`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L364>`_
+`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L358>`_
   Current bitmask for the generators
 
 
@@ -150,7 +150,7 @@ Documentation
   Bitmasks for the inactive orbitals that are excited in post CAS method
 
 
-`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L338>`_
+`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L332>`_
   Reunion of the inactive and virtual bitmasks
 
 
@@ -158,7 +158,7 @@ Documentation
   Undocumented
 
 
-`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L304>`_
+`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L298>`_
   Undocumented
 
 
@@ -167,7 +167,7 @@ Documentation
   occupations "list(N_int*bit_kind_size,2)
 
 
-`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L305>`_
+`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L299>`_
   Undocumented
 
 
@@ -219,11 +219,11 @@ Documentation
   Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
 
 
-`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L325>`_
+`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L319>`_
   Reunion of the inactive, active and virtual bitmasks
 
 
-`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L373>`_
+`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L367>`_
   Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
 
 

src/Bitmask/bitmasks.irp.f

@@ -141,6 +141,19 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen
    enddo
  endif
 
+ integer :: i
+ do k=1,N_generators_bitmask
+   do ispin=1,2
+     do i=1,N_int
+      generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,s_hole,k) )
+      generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,s_part,k) )
+      generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,d_hole1,k) )
+      generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,d_part1,k) )
+      generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask_restart(i,ispin,d_hole2,k) )
+      generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask_restart(i,ispin,d_part2,k) )
+     enddo
+   enddo
+ enddo
 END_PROVIDER
 
 
@@ -172,7 +185,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
  if (exists) then
    call ezfio_get_bitmasks_generators(generators_bitmask)
  else
-   integer :: k, ispin
+   integer :: k, ispin, i
    do k=1,N_generators_bitmask
      do ispin=1,2
        generators_bitmask(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
@@ -185,6 +198,18 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
    enddo
  endif
 
+ do k=1,N_generators_bitmask
+   do ispin=1,2
+     do i=1,N_int
+      generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,s_hole,k) )
+      generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,s_part,k) )
+      generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,d_hole1,k) )
+      generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,d_part1,k) )
+      generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask(i,ispin,d_hole2,k) )
+      generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask(i,ispin,d_part2,k) )
+     enddo
+   enddo
+ enddo
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, N_cas_bitmask ]
@@ -223,7 +248,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
  ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
  END_DOC
  logical                        :: exists
- integer                        :: i,i_part,i_gen,j
+ integer                        :: i,i_part,i_gen,j,k
  PROVIDE ezfio_filename
 
  call ezfio_has_bitmasks_cas(exists)
@@ -240,14 +265,21 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
   else 
    i_part = 2
    i_gen = 1
-   do j = 1, N_cas_bitmask
-    do i = 1, N_int
+   do j=1, N_cas_bitmask
+    do i=1, N_int
       cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
       cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
     enddo
    enddo
   endif
  endif
+ do i=1,N_cas_bitmask
+   do j = 1, N_cas_bitmask
+     do k=1,N_int
+       cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k,j))
+     enddo
+   enddo
+ enddo
 
 END_PROVIDER
 

src/Determinants/EZFIO.cfg

@@ -44,7 +44,7 @@ default: False
 type: Threshold
 doc: Thresholds of Davidson's algorithm
 interface: ezfio,provider,ocaml
-default: 1.e-8
+default: 1.e-12
 
 [threshold_generators]
 type: Threshold

src/Determinants/H_apply.template.f

@@ -97,25 +97,27 @@ end subroutine
 
 
 subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
-  
+  implicit none
   integer(bit_kind), intent(in)         :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
   double precision, intent(in)          :: fock_diag_tmp(2,mo_tot_num+1)
   integer(bit_kind)                     :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
-  integer,intent(in)                    :: fh1,fh2,fs1,fs2,i_generator,iproc_in
+  integer,intent(in)                    :: fs1,fs2,i_generator,iproc_in, fh1,fh2
   integer(bit_kind)                     :: miniList(N_int, 2, N_det)
   integer                               :: n_minilist, n_alpha, n_beta, deg(2), i, ni
   $declarations
+  integer(bit_kind), parameter :: one = 1_bit_kind
   
   p1_mask(:,:) = 0_bit_kind
   p2_mask(:,:) = 0_bit_kind
-  p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1))
-  p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1))
+  p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(one,iand(fh1-1,bit_kind_size-1))
+  p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(one,iand(fh2-1,bit_kind_size-1))
   
   key_mask(:,:) = key_in(:,:)
 
-  key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
-  key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
-
+  key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(one,iand(fh1-1,bit_kind_size-1))
+  key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(one,iand(fh2-1,bit_kind_size-1))
+  
+      
   call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
 end subroutine
 
@@ -261,6 +263,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
 
       ! Build array of the non-zero integrals of second excitation
       $filter_integrals
+
       if (ispin == 1) then
         integer                        :: jjj
         
@@ -269,7 +272,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
           i_b = occ_hole_tmp(kk,other_spin)
           ASSERT (i_b > 0)
           ASSERT (i_b <= mo_tot_num)
-          do jjj=1,N_elec_in_key_part_2(other_spin)     ! particule
+          do jjj=1,N_elec_in_key_part_2(other_spin)     ! particle
             j_b = occ_particle_tmp(jjj,other_spin)
             ASSERT (j_b > 0)
             ASSERT (j_b <= mo_tot_num)

src/Determinants/README.rst

@@ -316,7 +316,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L205>`_
+`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L197>`_
   standard filter_connected_i_H_psi but returns in addition
   .br
   the array of the index of the non connected determinants to key1

src/Determinants/density_matrix.irp.f

@@ -10,7 +10,7 @@
    double precision               :: ck, cl, ckl
    double precision               :: phase
    integer                        :: h1,h2,p1,p2,s1,s2, degree
-   integer                        :: exc(0:2,2,2),n_occ_alpha
+   integer                        :: exc(0:2,2,2),n_occ(2)
    double precision, allocatable  :: tmp_a(:,:), tmp_b(:,:)
 
    if(only_single_double_dm)then
@@ -22,7 +22,7 @@
      one_body_dm_mo_beta  = 0.d0
      !$OMP PARALLEL DEFAULT(NONE)                                         &
         !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
-        !$OMP  tmp_a, tmp_b, n_occ_alpha)&
+        !$OMP  tmp_a, tmp_b, n_occ)&
         !$OMP SHARED(psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
         !$OMP  elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,&
         !$OMP  mo_tot_num)
@@ -31,8 +31,7 @@
      tmp_b = 0.d0
      !$OMP DO SCHEDULE(dynamic)
      do k=1,N_det
-       call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
-       call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
+       call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int)
        do m=1,N_states
          ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
          do l=1,elec_alpha_num
@@ -182,13 +181,10 @@ subroutine set_natural_mos
  END_DOC
  character*(64) :: label
  double precision, allocatable :: tmp(:,:)
- allocate(tmp(size(one_body_dm_mo,1),size(one_body_dm_mo,2)))
 
- ! Negation to have the occupied MOs first after the diagonalization
- tmp = one_body_dm_mo
  label = "Natural"
- call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,-1)
- deallocate(tmp)
+! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1)
+ call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label)
 
 end
 subroutine save_natural_mos

src/Determinants/filter_connected.irp.f

@@ -98,6 +98,130 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
 end
 
 
+subroutine getMobiles(key,key_mask, mobiles,Nint)
+  use bitmasks
+  integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2)
+  integer,intent(out) :: mobiles(2)
+  integer,intent(in) :: Nint
+  
+  integer(bit_kind) :: mobileMask(Nint,2)
+  integer :: list(Nint*bit_kind_size), nel
+  
+  do j=1,Nint
+    mobileMask(j,1) = xor(key(j,1), key_mask(j,1))
+    mobileMask(j,2) = xor(key(j,2), key_mask(j,2))
+  end do
+  
+  call bitstring_to_list(mobileMask(:,1), list(:), nel, Nint)
+  if(nel == 2) then
+    mobiles(1) = list(1)
+    mobiles(2) = list(2)
+  else if(nel == 1) then
+    mobiles(1) = list(1)
+    call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint)
+    mobiles(2) = list(1) + mo_tot_num
+  else
+    call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint)
+    mobiles(1) = list(1) + mo_tot_num
+    mobiles(2) = list(2) + mo_tot_num
+  end if
+end subroutine
+  
+
+subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
+  use bitmasks
+  integer, intent(in) :: Nint, N_minilist
+  integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
+  
+  integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4)
+  integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
+  
+  integer :: i,j,k,nt,n_element(2)
+  integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1)
+  integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
+
+  
+  do i=1,Nint
+    key_mask_neg(i,1) = not(key_mask(i,1))
+    key_mask_neg(i,2) = not(key_mask(i,2))
+  end do
+  
+  N_microlist(:) = 0
+  
+  do i=1, N_minilist
+    do j=1,Nint
+      mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
+      mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
+    end do
+    
+    call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint)
+    call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint)
+    
+    if(n_element(1) + n_element(2) /= 4) then
+      N_microlist(0) = N_microlist(0) + 1
+    else
+      do j=1,n_element(1)
+        nt = list(j,1)
+        N_microlist(nt) = N_microlist(nt) + 1
+      end do
+      
+      do j=1,n_element(2)
+        nt = list(j,2) + mo_tot_num
+        N_microlist(nt) = N_microlist(nt) + 1
+      end do
+    end if
+  end do
+  
+  ptr_microlist(0) = 1
+  do i=1,mo_tot_num*2+1
+    ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
+  end do
+  
+  cur_microlist(:) = ptr_microlist(:)
+  
+  do i=1, N_minilist
+    do j=1,Nint
+      mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
+      mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
+    end do
+    
+    call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint)
+    call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint)
+
+    
+    if(n_element(1) + n_element(2) /= 4) then
+      idx_microlist(cur_microlist(0)) = i
+      microlist(:,:,cur_microlist(0)) = minilist(:,:,i)
+      cur_microlist(0) = cur_microlist(0) + 1
+    else
+      do j=1,n_element(1)
+        nt = list(j,1)
+        idx_microlist(cur_microlist(nt)) = i
+        microlist(:,:,cur_microlist(nt)) = minilist(:,:,i)
+        cur_microlist(nt) = cur_microlist(nt) + 1
+      end do
+      
+      do j=1,n_element(2)
+        nt = list(j,2) + mo_tot_num
+        idx_microlist(cur_microlist(nt)) = i
+        microlist(:,:,cur_microlist(nt)) = minilist(:,:,i)
+        cur_microlist(nt) = cur_microlist(nt) + 1
+      end do
+    end if
+  end do
+end subroutine
+  
+  
+subroutine merdge(mic, idx_mic, N_mic, mic0, idx_mic0, N_mic0, Nint)
+  use bitmasks
+  integer(bit_kind) :: mic(Nint,2,N_mic), mic0(Nint,2,*)
+  integer :: idx_mic(N_mic), idx_mic0(N_mic0), N_mic, N_mic0
+  
+  mic0(:,:,N_mic0+1:N_mic0+N_mic) = mic(:,:,:)
+  idx_mic0(N_mic0+1:N_mic0+N_mic) = idx_mic(:)
+end subroutine
+
+  
 subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
   use bitmasks
   BEGIN_DOC

src/Ezfio_files/README.rst

@@ -203,6 +203,14 @@ output_bitmask
   Output file for Bitmask
 
 
+output_cisd
+  Output file for CISD
+
+
+output_cisd_selected
+  Output file for CISD_selected
+
+
 `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
   Initial CPU and wall times when printing in the output files
 
@@ -219,6 +227,10 @@ output_ezfio_files
   Output file for Ezfio_files
 
 
+output_fcidump
+  Output file for FCIdump
+
+
 output_full_ci
   Output file for Full_CI
 
@@ -247,12 +259,8 @@ output_moguess
   Output file for MOGuess
 
 
-output_mrcc_cassd
-  Output file for MRCC_CASSD
-
-
-output_mrcc_utils
-  Output file for MRCC_Utils
+output_mp2
+  Output file for MP2
 
 
 output_nuclei
@@ -271,18 +279,14 @@ output_pseudo
   Output file for Pseudo
 
 
-output_psiref_cas
-  Output file for Psiref_CAS
-
-
-output_psiref_utils
-  Output file for Psiref_Utils
-
-
 output_selectors_full
   Output file for Selectors_full
 
 
+output_singlerefmethod
+  Output file for SingleRefMethod
+
+
 output_utils
   Output file for Utils
 
@@ -291,6 +295,10 @@ output_utils
   Initial CPU and wall times when printing in the output files
 
 
+output_zmq
+  Output file for ZMQ
+
+
 `write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
   Write an logical value in output
 

src/Integrals_Bielec/.gitignore

@@ -13,6 +13,7 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities

src/Integrals_Bielec/README.rst

@@ -31,6 +31,7 @@ Needed Modules
 
 * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
 * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
+* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
 
 Documentation
 =============
@@ -47,7 +48,7 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L501>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L442>`_
   Needed to compute Schwartz inequalities
 
 
@@ -61,6 +62,14 @@ Documentation
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L57>`_
+  Collects results from the AO integral calculation
+
+
+`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+  Computes a buffer of integrals
+
+
 `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
@@ -89,7 +98,7 @@ Documentation
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L422>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L508>`_
   Frees the memory of the MO map
 
 
@@ -97,6 +106,10 @@ Documentation
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1202>`_
+  Parallel client for AO integrals
+
+
 `disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
   Read/Write AO integrals from/to disk [ Write | Read | None ]
 
@@ -109,15 +122,15 @@ Documentation
   Compute integrals on the fly
 
 
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L3>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L137>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L664>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L605>`_
   ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
   primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
   primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@@ -139,7 +152,7 @@ Documentation
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L526>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L467>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
@@ -161,11 +174,11 @@ Documentation
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L281>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L280>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
+`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
   Returns one integral <ij|kl> in the MO basis
 
 
@@ -174,47 +187,47 @@ Documentation
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
-  i(1)j(1) 1/r12 k(2)l(2)
-  i for j,k,l fixed.
+  i(1)j(2) 1/r12 k(1)l(2)
+  i, j for k,l fixed.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L414>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L418>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L874>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L819>`_
   subroutine that returns the explicit polynom in term of the "t"
   variable of the following polynomw :
   I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
 
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L738>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L937>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L882>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1057>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1002>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1111>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1056>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L971>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L916>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L830>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1173>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1118>`_
   recursive function involved in the bielectronic integral
 
 
@@ -222,21 +235,21 @@ Documentation
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L721>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L662>`_
   calculate the integral of the polynom ::
   I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
   between ( 0 ; 1)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L89>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L223>`_
   Read from disk the $ao integrals
 
 
@@ -244,43 +257,43 @@ Documentation
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L464>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L467>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L327>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L324>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L492>`_
+`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L491>`_
   Needed to compute Schwartz inequalities
 
 
@@ -304,7 +317,7 @@ Documentation
   Aligned n_pt_max_integrals
 
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L860>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L805>`_
   Returns the upper boundary of the degree of the polynomial involved in the
   bielctronic integral :
   Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)

src/Integrals_Bielec/ao_bi_integrals.irp.f

@@ -40,24 +40,22 @@ double precision function ao_bielec_integral(i,j,k,l)
       L_center(p) = nucl_coord(num_l,p)
     enddo
     
+    double precision               :: coef1, coef2, coef3, coef4
+    double precision               :: p_inv,q_inv
+    double precision               :: general_primitive_integral
+
     do p = 1, ao_prim_num(i)
-      double precision               :: coef1
       coef1 = ao_coef_normalized_ordered_transp(p,i)
       do q = 1, ao_prim_num(j)
-        double precision               :: coef2
         coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
-        double precision               :: p_inv,q_inv
         call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
             ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),                 &
             I_power,J_power,I_center,J_center,dim1)
         p_inv = 1.d0/pp
         do r = 1, ao_prim_num(k)
-          double precision               :: coef3
           coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
           do s = 1, ao_prim_num(l)
-            double precision               :: coef4
             coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
-            double precision               :: general_primitive_integral
             call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
                 ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),             &
                 K_power,L_power,K_center,L_center,dim1)
@@ -65,7 +63,7 @@ double precision function ao_bielec_integral(i,j,k,l)
             integral = general_primitive_integral(dim1,              &
                 P_new,P_center,fact_p,pp,p_inv,iorder_p,             &
                 Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
-            ao_bielec_integral +=  coef4 * integral
+            ao_bielec_integral = ao_bielec_integral +  coef4 * integral
           enddo ! s
         enddo  ! r
       enddo   ! q
@@ -94,7 +92,7 @@ double precision function ao_bielec_integral(i,j,k,l)
                 I_power(1),J_power(1),K_power(1),L_power(1),         &
                 I_power(2),J_power(2),K_power(2),L_power(2),         &
                 I_power(3),J_power(3),K_power(3),L_power(3))
-            ao_bielec_integral +=  coef4 * integral
+            ao_bielec_integral = ao_bielec_integral + coef4 * integral
           enddo ! s
         enddo  ! r
       enddo   ! q
@@ -129,8 +127,8 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
   num_k = ao_nucl(k)
   num_l = ao_nucl(l)
   ao_bielec_integral_schwartz_accel = 0.d0
-  double precision               :: thresh
-  thresh = ao_integrals_threshold*ao_integrals_threshold
+  double precision               :: thr
+  thr = ao_integrals_threshold*ao_integrals_threshold
   
   allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k)))
 
@@ -181,18 +179,18 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
             P_new,P_center,fact_p,pp,p_inv,iorder_p,                 &
             P_new,P_center,fact_p,pp,p_inv,iorder_p) *               &
             coef2*coef2
-        if (schwartz_kl(0,0)*schwartz_ij < thresh) then
+        if (schwartz_kl(0,0)*schwartz_ij < thr) then
            cycle
         endif
         do r = 1, ao_prim_num(k)
-          if (schwartz_kl(0,r)*schwartz_ij < thresh) then
+          if (schwartz_kl(0,r)*schwartz_ij < thr) then
              cycle
           endif
           double precision               :: coef3
           coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
           do s = 1, ao_prim_num(l)
             double precision               :: coef4
-            if (schwartz_kl(s,r)*schwartz_ij < thresh) then
+            if (schwartz_kl(s,r)*schwartz_ij < thr) then
                cycle
             endif
             coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
@@ -246,16 +244,16 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
                 I_power(1),J_power(1),I_power(1),J_power(1),         &
                 I_power(2),J_power(2),I_power(2),J_power(2),         &
                 I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2
-        if (schwartz_kl(0,0)*schwartz_ij < thresh) then
+        if (schwartz_kl(0,0)*schwartz_ij < thr) then
            cycle
         endif
         do r = 1, ao_prim_num(k)
-          if (schwartz_kl(0,r)*schwartz_ij < thresh) then
+          if (schwartz_kl(0,r)*schwartz_ij < thr) then
              cycle
           endif
           coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
           do s = 1, ao_prim_num(l)
-            if (schwartz_kl(s,r)*schwartz_ij < thresh) then
+            if (schwartz_kl(s,r)*schwartz_ij < thr) then
                cycle
             endif
             coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
@@ -295,11 +293,10 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
   ! Compute AO 1/r12 integrals for all i and fixed j,k,l
   END_DOC
   
+  include 'Utils/constants.include.F'
   integer, intent(in)            :: j,k,l,sze
   real(integral_kind), intent(out) :: buffer_value(sze)
   double precision               :: ao_bielec_integral
-  double precision               :: thresh
-  thresh = ao_integrals_threshold
   
   integer                        :: i
   
@@ -339,8 +336,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   integer                        :: i,j,k,l
   double precision               :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
   double precision               :: integral, wall_0
-  double precision               :: thresh
-  thresh = ao_integrals_threshold
+  include 'Utils/constants.include.F'
   
   ! For integrals file
   integer(key_kind),allocatable  :: buffer_i(:)
@@ -348,7 +344,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   real(integral_kind),allocatable :: buffer_value(:)
   
   integer                        :: n_integrals, rc
-  integer                        :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
+  integer                        :: kk, m, j1, i1, lmax
   
   integral = ao_bielec_integral(1,1,1,1)
   
@@ -368,55 +364,21 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   call wall_time(wall_1)
   call cpu_time(cpu_1)
 
-  integer(ZMQ_PTR)               :: zmq_socket_rep_inproc, zmq_socket_push_inproc 
-  zmq_socket_rep_inproc = f77_zmq_socket(zmq_context, ZMQ_REP)
-  rc = f77_zmq_bind(zmq_socket_rep_inproc, 'inproc://req_rep')
-  if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_rep_inproc'
-  endif
+  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
+  call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
+
   
-  integer(ZMQ_PTR)               :: thread(0:nproc)
-  external                       :: ao_bielec_integrals_in_map_slave, ao_bielec_integrals_in_map_collector
-  rc = pthread_create( thread(0), ao_bielec_integrals_in_map_collector )
-  ! Create client threads
-  do i=1,nproc
-    rc = pthread_create( thread(i), ao_bielec_integrals_in_map_slave )
-  enddo
-  
-  character*(64)                 :: message_string
-  
-  do l = ao_num, 1, -1
-    rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0)
-    print *,  l
-    ! TODO : error handling
-    ASSERT (rc >= 0)
-    ASSERT (message == 'get_ao_integrals')
-    rc = f77_zmq_send( zmq_socket_rep_inproc, l, 4, 0)
-  enddo
-  do i=1,nproc
-    rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0)
-    ! TODO : error handling
-    ASSERT (rc >= 0)
-    ASSERT (message == 'get_ao_integrals')
-    rc = f77_zmq_send( zmq_socket_rep_inproc, 0, 4, 0)
-  enddo
-  ! TODO terminer thread(0)
-  
-  rc = f77_zmq_unbind(zmq_socket_rep_inproc, 'inproc://req_rep')
-  do i=1,nproc
-    rc = pthread_join( thread(i) )
+  character*(32) :: task
+
+  do l=1,ao_num
+    write(task,*) 'triangle', l
+    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   enddo
 
-  zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
-  rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
-  if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_push_inproc'
-  endif
-  rc = f77_zmq_send( zmq_socket_push_inproc, -1, 4, ZMQ_SNDMORE)
-  rc = f77_zmq_send( zmq_socket_push_inproc, 0_key_kind, key_kind, ZMQ_SNDMORE)
-  rc = f77_zmq_send( zmq_socket_push_inproc, 0_integral_kind, integral_kind, 0)
-  
-  rc = pthread_join( thread(0) )
+  external :: ao_bielec_integrals_in_map_slave_inproc, ao_bielec_integrals_in_map_collector
+  call new_parallel_threads(ao_bielec_integrals_in_map_slave_inproc, ao_bielec_integrals_in_map_collector)
+
+  call end_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
 
   print*, 'Sorting the map'
   call map_sort(ao_integrals_map)
@@ -513,11 +475,11 @@ double precision function general_primitive_integral(dim,            &
   enddo
   n_Ix = 0
   do ix = 0, iorder_p(1)
-    if (abs(P_new(ix,1)) < 1.d-8) cycle
+    if (abs(P_new(ix,1)) < thresh) cycle
     a = P_new(ix,1)
     do jx = 0, iorder_q(1)
       d = a*Q_new(jx,1)
-      if (abs(d) < 1.d-8) cycle
+      if (abs(d) < thresh) cycle
       !DEC$ FORCEINLINE
       call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx)
       !DEC$ FORCEINLINE
@@ -534,11 +496,11 @@ double precision function general_primitive_integral(dim,            &
   enddo
   n_Iy = 0
   do iy = 0, iorder_p(2)
-    if (abs(P_new(iy,2)) > 1.d-8) then
+    if (abs(P_new(iy,2)) > thresh) then
       b = P_new(iy,2)
       do jy = 0, iorder_q(2)
         e = b*Q_new(jy,2)
-        if (abs(e) < 1.d-8) cycle
+        if (abs(e) < thresh) cycle
         !DEC$ FORCEINLINE
         call   give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny)
         !DEC$ FORCEINLINE
@@ -556,11 +518,11 @@ double precision function general_primitive_integral(dim,            &
   enddo
   n_Iz = 0
   do iz = 0, iorder_p(3)
-    if (abs(P_new(iz,3)) > 1.d-8) then
+    if (abs(P_new(iz,3)) > thresh) then
       c = P_new(iz,3)
       do jz = 0, iorder_q(3)
         f = c*Q_new(jz,3)
-        if (abs(f) < 1.d-8) cycle
+        if (abs(f) < thresh) cycle
         !DEC$ FORCEINLINE
         call   give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz)
         !DEC$ FORCEINLINE
@@ -1214,10 +1176,10 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
   integer                        :: i,k
   double precision               :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
   double precision               :: integral, wall_0
-  double precision               :: thresh
+  double precision               :: thr
   integer                        :: kk, m, j1, i1
 
-  thresh = ao_integrals_threshold
+  thr = ao_integrals_threshold
   
   n_integrals = 0
   
@@ -1232,15 +1194,15 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
       if (i1 > j1) then
         exit
       endif
-      if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
+      if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
         cycle
       endif
-      if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then
+      if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then
         cycle
       endif
       !DIR$ FORCEINLINE
       integral = ao_bielec_integral(i,k,j,l)
-      if (abs(integral) < thresh) then
+      if (abs(integral) < thr) then
         cycle
       endif
       n_integrals += 1

src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f

@@ -1,4 +1,20 @@
-subroutine ao_bielec_integrals_in_map_slave
+subroutine ao_bielec_integrals_in_map_slave_tcp
+  implicit none
+  BEGIN_DOC
+! Computes a buffer of integrals
+  END_DOC
+  call ao_bielec_integrals_in_map_slave(0)
+end
+
+subroutine ao_bielec_integrals_in_map_slave_inproc
+  implicit none
+  BEGIN_DOC
+! Computes a buffer of integrals
+  END_DOC
+  call ao_bielec_integrals_in_map_slave(1)
+end
+
+subroutine ao_bielec_integrals_in_map_slave(thread)
   use map_module
   use f77_zmq
   implicit none
@@ -6,51 +22,65 @@ subroutine ao_bielec_integrals_in_map_slave
 ! Computes a buffer of integrals
   END_DOC
 
+  integer, intent(in)            :: thread
+
   integer                        :: j,l,n_integrals
   integer                        :: rc
-  character*(8), external        :: zmq_port
-  integer(ZMQ_PTR)               :: zmq_socket_req_inproc, zmq_socket_push_inproc
   real(integral_kind), allocatable :: buffer_value(:)
   integer(key_kind), allocatable :: buffer_i(:)
+  
+  integer                        :: worker_id, task_id
+  character*(512)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  
+  integer(ZMQ_PTR)               :: zmq_socket_push
+!  zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH)
+  zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_REQ )
+  if (thread == 1) then
+    rc = f77_zmq_connect(zmq_socket_push, trim(zmq_socket_pull_inproc_address))
+  else
+    rc = f77_zmq_connect(zmq_socket_push, trim(zmq_socket_push_tcp_address))
+  endif
+  if (rc /= 0) then
+    stop 'Unable to connect zmq_socket_push_tcp'
+  endif
 
   allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
 
-  ! Sockets
-  zmq_socket_req_inproc = f77_zmq_socket(zmq_context, ZMQ_REQ)
-  rc = f77_zmq_connect(zmq_socket_req_inproc, 'inproc://req_rep')
-  if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_req_inproc'
-  endif
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
 
-  zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
-  rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
-  if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_push_inproc'
-  endif
-
-
-
-  rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
-  rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
-
-  do while (l > 0) 
-    rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
-
-    do j = 1, l
-      if (ao_overlap_abs(j,l) < ao_integrals_threshold) then
-        cycle
-      endif
-      call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) 
-      rc = f77_zmq_send( zmq_socket_push_inproc, n_integrals, 4, ZMQ_SNDMORE)
-      rc = f77_zmq_send( zmq_socket_push_inproc, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
-      rc = f77_zmq_send( zmq_socket_push_inproc, buffer_value, integral_kind*n_integrals, 0)
-    enddo
-    rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
+  do 
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
+    if (task_id == 0) then
+      exit
+    endif
+    read(task,*) j, l
+    call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) 
+    rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)
+    rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
+    rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)
+    call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
+    character*(2) :: ok
+    rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
   enddo
 
   deallocate( buffer_i, buffer_value )
 
-  rc = f77_zmq_disconnect(zmq_socket_req_inproc, 'inproc://req_rep')
+  integer :: finished
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id,finished)
+
+  if (finished /= 0) then
+    rc = f77_zmq_send( zmq_socket_push, -1, 4, 0)
+    rc = f77_zmq_recv( zmq_socket_push, ok, 2, ZMQ_NOBLOCK)
+  endif
+
+  rc = f77_zmq_disconnect(zmq_socket_push,trim(zmq_socket_push_tcp_address))
+  rc = f77_zmq_close(zmq_socket_push)
+
 end
 
 
@@ -64,36 +94,27 @@ subroutine ao_bielec_integrals_in_map_collector
 
   integer                        :: j,l,n_integrals
   integer                        :: rc
-  character*(8), external        :: zmq_port
-  integer(ZMQ_PTR)               :: zmq_socket_pull_inproc
   real(integral_kind), allocatable :: buffer_value(:)
   integer(key_kind), allocatable :: buffer_i(:)
 
   allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
 
-  zmq_socket_pull_inproc = f77_zmq_socket(zmq_context, ZMQ_PULL)
-  rc = f77_zmq_bind(zmq_socket_pull_inproc, 'inproc://push_pull')
-  if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_pull_inproc'
-  endif
-
   n_integrals = 0
   do while (n_integrals >= 0)
     
-    rc = f77_zmq_recv( zmq_socket_pull_inproc, n_integrals, 4, 0)
-    if (n_integrals > -1) then
-      rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind*n_integrals, 0)
-      rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind*n_integrals, 0)
+    rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
+    if (n_integrals >= 0) then
+      rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
+      rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
+      rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
       call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
     else
-      rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind, 0)
-      rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind, 0)
+      rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
     endif
 
   enddo
 
-  rc = f77_zmq_unbind(zmq_socket_pull_inproc, 'inproc://push_pull')
-
   deallocate( buffer_i, buffer_value )
+
 end
 

src/Integrals_Bielec/mo_bi_integrals.irp.f

@@ -70,7 +70,7 @@ subroutine add_integrals_to_map(mask_ijkl)
   
   integer                        :: i1,j1,k1,l1, ii1, kmax, thread_num
   integer                        :: i2,i3,i4
-  double precision,parameter     :: thr_coef = 0.d0
+  double precision,parameter     :: thr_coef = 1.d-10
   
   PROVIDE ao_bielec_integrals_in_map 
   

src/Integrals_Bielec/qp_ao_ints.irp.f

@@ -0,0 +1,20 @@
+program qp_ao_ints
+  implicit none
+  BEGIN_DOC
+! Increments a running calculation to compute AO integrals
+  END_DOC
+
+  ! Set the state of the ZMQ
+  zmq_state = 'ao_integrals'
+
+  ! Provide everything needed
+  double precision :: integral, ao_bielec_integral
+  integral = ao_bielec_integral(1,1,1,1)
+
+  !$OMP PARALLEL DEFAULT(PRIVATE)
+  call ao_bielec_integrals_in_map_slave_tcp
+  !$OMP END PARALLEL
+
+  print *,  'Done'
+end
+

src/Integrals_Monoelec/pot_ao_ints.irp.f

@@ -26,7 +26,7 @@
 
   n_pt_in = n_pt_max_integrals
   
-  !$OMP DO SCHEDULE (guided)
+  !$OMP DO SCHEDULE (dynamic)
 
   do j = 1, ao_num
     num_A = ao_nucl(j)
@@ -81,23 +81,17 @@
  integer :: power_A(3),power_B(3)
  integer :: i,j,k,l,n_pt_in,m
  double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
- ! Important for OpenMP
 
  ao_nucl_elec_integral_per_atom = 0.d0
 
-
- do  k = 1, nucl_num
-  C_center(1) = nucl_coord(k,1)
-  C_center(2) = nucl_coord(k,2)
-  C_center(3) = nucl_coord(k,3)
  !$OMP PARALLEL &
  !$OMP DEFAULT (NONE) &
- !$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
- !$OMP  num_A,num_B,c,n_pt_in) &
- !$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
- !$OMP  n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center)
+ !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
+ !$OMP  num_A,num_B,c,n_pt_in,C_center) &
+ !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
+ !$OMP  n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num)
  n_pt_in = n_pt_max_integrals
- !$OMP DO SCHEDULE (guided)
+ !$OMP DO SCHEDULE (dynamic)
 
   double precision :: c
   do j = 1, ao_num
@@ -108,29 +102,33 @@
    A_center(1) = nucl_coord(num_A,1)
    A_center(2) = nucl_coord(num_A,2)
    A_center(3) = nucl_coord(num_A,3)
-   do i = 1, ao_num
-    power_B(1)= ao_power(i,1)
-    power_B(2)= ao_power(i,2)
-    power_B(3)= ao_power(i,3)
-    num_B = ao_nucl(i)
-    B_center(1) = nucl_coord(num_B,1)
-    B_center(2) = nucl_coord(num_B,2)
-    B_center(3) = nucl_coord(num_B,3)
-    c = 0.d0
-    do l=1,ao_prim_num(j)
-     alpha = ao_expo_ordered_transp(l,j)
-     do m=1,ao_prim_num(i)
-      beta = ao_expo_ordered_transp(m,i)
-      c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
-          * ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
+   do  k = 1, nucl_num
+    C_center(1) = nucl_coord(k,1)
+    C_center(2) = nucl_coord(k,2)
+    C_center(3) = nucl_coord(k,3)
+    do i = 1, ao_num
+     power_B(1)= ao_power(i,1)
+     power_B(2)= ao_power(i,2)
+     power_B(3)= ao_power(i,3)
+     num_B = ao_nucl(i)
+     B_center(1) = nucl_coord(num_B,1)
+     B_center(2) = nucl_coord(num_B,2)
+     B_center(3) = nucl_coord(num_B,3)
+     c = 0.d0
+     do l=1,ao_prim_num(j)
+      alpha = ao_expo_ordered_transp(l,j)
+      do m=1,ao_prim_num(i)
+       beta = ao_expo_ordered_transp(m,i)
+       c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
+           * ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
+      enddo
      enddo
+     ao_nucl_elec_integral_per_atom(i,j,k) = -c
     enddo
-    ao_nucl_elec_integral_per_atom(i,j,k) = -c
    enddo
   enddo
  !$OMP END DO 
  !$OMP END PARALLEL
- enddo
 
 END_PROVIDER
 
@@ -173,7 +171,7 @@ include 'Utils/constants.include.F'
   enddo
   const_factor = dist*rho
   const = p * dist_integral
-  if(const_factor.ge.80.d0)then
+  if(const_factor > 80.d0)then
    NAI_pol_mult = 0.d0
    return
   endif
@@ -377,10 +375,10 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
        Y(ix) = 0.d0
      enddo
      call I_x2_pol_mult_mono_elec(c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
-       do ix=0,nx
-         X(ix) *= c
-       enddo
-       call multiply_poly(X,nx,R2x,2,d,nd)
+     do ix=0,nx
+       X(ix) *= dble(c)
+     enddo
+     call multiply_poly(X,nx,R2x,2,d,nd)
      ny=0
      call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,Y,ny,n_pt_in)
      call multiply_poly(Y,ny,R1x,2,d,nd)
@@ -392,10 +390,10 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
      nx = 0
      call I_x1_pol_mult_mono_elec(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in)
 !    print*,'nx a-2,c= ',nx
-       do ix=0,nx
-         X(ix) *= a-1
-       enddo
-       call multiply_poly(X,nx,R2x,2,d,nd)
+     do ix=0,nx
+       X(ix) *= dble(a-1)
+     enddo
+     call multiply_poly(X,nx,R2x,2,d,nd)
 !    print*,'nd out = ',nd
 
      nx = nd
@@ -405,7 +403,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
      call I_x1_pol_mult_mono_elec(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
 !      print*,'nx a-1,c-1 = ',nx
        do ix=0,nx
-         X(ix) *= c
+         X(ix) *= dble(c)
        enddo
        call multiply_poly(X,nx,R2x,2,d,nd)
      ny=0
@@ -446,7 +444,7 @@ recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
      call I_x1_pol_mult_mono_elec(0,c-2,R1x,R1xp,R2x,X,nx,dim)
 !      print*,'nx 0,c-2 = ',nx
        do ix=0,nx
-         X(ix) *= c-1
+         X(ix) *= dble(c-1)
        enddo
        call multiply_poly(X,nx,R2x,2,d,nd)
 !      print*,'nd = ',nd

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -15,6 +15,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   BEGIN_DOC
   ! Local pseudo-potential
   END_DOC
+  include 'Utils/constants.include.F'
   double precision               :: alpha, beta, gama, delta
   integer                        :: num_A,num_B
   double precision               :: A_center(3),B_center(3),C_center(3)
@@ -24,16 +25,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   
   double precision               :: cpu_1, cpu_2, wall_1, wall_2, wall_0
   integer                        :: thread_num
-  !$ integer                     :: omp_get_thread_num
+  integer                        :: omp_get_thread_num
   
   ao_pseudo_integral_local = 0.d0
   
-  !! Dump array
-  integer, allocatable           :: n_k_dump(:)
-  double precision, allocatable  :: v_k_dump(:), dz_k_dump(:)
-  
-  allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax))
-  
   print*, 'Providing the nuclear electron pseudo integrals (local)'
   
   call wall_time(wall_1)
@@ -44,11 +39,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
       !$OMP          num_A,num_B,Z,c,n_pt_in,                        &
-      !$OMP          v_k_dump,n_k_dump, dz_k_dump,                   &
       !$OMP          wall_0,wall_2,thread_num)                       &
       !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
       !$OMP         ao_pseudo_integral_local,nucl_num,nucl_charge,   &
-      !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k,&
+      !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
       !$OMP         wall_1)
   
   !$ thread_num = omp_get_thread_num()
@@ -75,7 +69,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
           c = 0.d0
           
           if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
-                < 1.d-10) then
+                < thresh) then
             cycle
           endif
           do  k = 1, nucl_num
@@ -84,11 +78,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
             
             C_center(1:3) = nucl_coord(k,1:3)
             
-            v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
-            n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
-            dz_k_dump =  pseudo_dz_k(k,1:pseudo_klocmax)
-            
-            c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump,&
+            c = c + Vloc(pseudo_klocmax, &
+                pseudo_v_k_transp (1,k), & 
+                pseudo_n_k_transp (1,k), & 
+                pseudo_dz_k_transp(1,k), & 
                 A_center,power_A,alpha,B_center,power_B,beta,C_center)
             
           enddo
@@ -112,8 +105,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
  !$OMP END PARALLEL
 
 
-  deallocate(n_k_dump,v_k_dump, dz_k_dump)
-
  END_PROVIDER
 
 
@@ -122,25 +113,20 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   BEGIN_DOC
   ! Local pseudo-potential
   END_DOC
+  include 'Utils/constants.include.F'
   double precision               :: alpha, beta, gama, delta
   integer                        :: num_A,num_B
   double precision               :: A_center(3),B_center(3),C_center(3)
   integer                        :: power_A(3),power_B(3)
   integer                        :: i,j,k,l,n_pt_in,m
   double precision               :: Vloc, Vpseudo
-  !$ integer                     :: omp_get_thread_num
+  integer                        :: omp_get_thread_num
   
   double precision               :: cpu_1, cpu_2, wall_1, wall_2, wall_0
   integer                        :: thread_num
   
   ao_pseudo_integral_non_local = 0.d0
   
-  !! Dump array
-  integer, allocatable           :: n_kl_dump(:,:)
-  double precision, allocatable  :: v_kl_dump(:,:), dz_kl_dump(:,:)
-  
-  allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
-  
   print*, 'Providing the nuclear electron pseudo integrals (non-local)'
   
   call wall_time(wall_1)
@@ -150,14 +136,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
       !$OMP          num_A,num_B,Z,c,n_pt_in,                        &
-      !$OMP          n_kl_dump, v_kl_dump, dz_kl_dump,               &
       !$OMP          wall_0,wall_2,thread_num)                       &
       !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
       !$OMP         ao_pseudo_integral_non_local,nucl_num,nucl_charge,&
-      !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl,&
+      !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
       !$OMP         wall_1)
   
   !$ thread_num = omp_get_thread_num()
+  
   !$OMP DO SCHEDULE (guided)
   
   do j = 1, ao_num
@@ -181,22 +167,21 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
           c = 0.d0
           
           if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
-                < 1.d-10) then
+                < thresh) then
             cycle
           endif
-          
+
           do  k = 1, nucl_num
             double precision               :: Z
             Z = nucl_charge(k)
             
             C_center(1:3) = nucl_coord(k,1:3)
             
-            n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-            v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-            dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-            
-            c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
-            
+            c = c + Vpseudo(pseudo_lmax,pseudo_kmax, &
+                    pseudo_v_kl_transp(1,0,k),  &
+                    pseudo_n_kl_transp(1,0,k),  &
+                    pseudo_dz_kl_transp(1,0,k), &
+                    A_center,power_A,alpha,B_center,power_B,beta,C_center)
           enddo
           ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +&
               ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
@@ -215,13 +200,48 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   enddo
   
   !$OMP END DO
+  
   !$OMP END PARALLEL
   
   
-  deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
-  
   
 END_PROVIDER
 
+ BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]
+&BEGIN_PROVIDER [ integer         , pseudo_n_k_transp, (pseudo_klocmax,nucl_num) ]
+&BEGIN_PROVIDER [ double precision, pseudo_dz_k_transp, (pseudo_klocmax,nucl_num)]
+ implicit none
+ BEGIN_DOC
+ ! Transposed arrays for pseudopotentials
+ END_DOC
 
+ integer :: i,j
+ do j=1,nucl_num
+   do i=1,pseudo_klocmax
+     pseudo_v_k_transp (i,j) = pseudo_v_k (j,i)
+     pseudo_n_k_transp (i,j) = pseudo_n_k (j,i)
+     pseudo_dz_k_transp(i,j) = pseudo_dz_k(j,i)
+   enddo
+ enddo
+END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, pseudo_v_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
+&BEGIN_PROVIDER [ integer         , pseudo_n_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
+&BEGIN_PROVIDER [ double precision, pseudo_dz_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num)]
+ implicit none
+ BEGIN_DOC
+ ! Transposed arrays for pseudopotentials
+ END_DOC
+
+ integer :: i,j,l
+ do j=1,nucl_num
+   do l=0,pseudo_lmax
+     do i=1,pseudo_kmax
+       pseudo_v_kl_transp (i,l,j) = pseudo_v_kl (j,i,l)
+       pseudo_n_kl_transp (i,l,j) = pseudo_n_kl (j,i,l)
+       pseudo_dz_kl_transp(i,l,j) = pseudo_dz_kl(j,i,l)
+     enddo
+   enddo
+ enddo
+END_PROVIDER
 

src/Integrals_Monoelec/spread_dipole_ao.irp.f

@@ -55,11 +55,11 @@
       beta = ao_expo_ordered_transp(l,i)
       call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
       call overlap_bourrin_spread(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
-      accu_x +=  c*(tmp*overlap_y*overlap_z)
+      accu_x +=  c*tmp*overlap_y*overlap_z
       call overlap_bourrin_spread(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1)
-      accu_y +=  c*(tmp*overlap_x*overlap_z)
+      accu_y +=  c*tmp*overlap_x*overlap_z
       call overlap_bourrin_spread(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1)
-      accu_z +=  c*(tmp*overlap_y*overlap_x)
+      accu_z +=  c*tmp*overlap_y*overlap_x
      enddo
     enddo
     ao_spread_x(i,j) = accu_x 
@@ -130,11 +130,11 @@
       call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
 
       call overlap_bourrin_dipole(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
-      accu_x = accu_x + c*(tmp*overlap_y*overlap_z)
+      accu_x = accu_x + c*tmp*overlap_y*overlap_z
       call overlap_bourrin_dipole(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1)
-      accu_y = accu_y + c*(tmp*overlap_x*overlap_z)
+      accu_y = accu_y + c*tmp*overlap_x*overlap_z
       call overlap_bourrin_dipole(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1)
-      accu_z = accu_z + c*(tmp*overlap_y*overlap_x)
+      accu_z = accu_z + c*tmp*overlap_y*overlap_x
     enddo
     enddo
     ao_dipole_x(i,j) = accu_x

src/MOGuess/.gitignore

@@ -15,6 +15,8 @@ Nuclei
 Pseudo
 Utils
 ezfio_interface.irp.f
+guess_overlap
 irpf90.make
 irpf90_entities
-tags
+tags
+truncate_mos

src/MOGuess/H_CORE_guess.irp.f

@@ -5,8 +5,6 @@ program H_CORE_guess
   END_DOC
   implicit none
   character*(64)                 :: label
-  mo_coef = ao_ortho_lowdin_coef
-  TOUCH mo_coef
   label = "Guess"
   call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,          &
                                      size(mo_mono_elec_integral,1),  &

src/MOGuess/README.rst

@@ -43,6 +43,10 @@ Documentation
   supposed to be the Identity
 
 
+`guess_mimi <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/guess_overlap.irp.f#L1>`_
+  Produce `H_core` MO orbital
+
+
 `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
   Produce `H_core` MO orbital
   output:  mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
@@ -51,3 +55,7 @@ Documentation
 `hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
   Produce `H_core` MO orbital
 
+
+`prog_truncate_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/truncate_mos.irp.f#L1>`_
+  Truncate MO set
+

src/MOGuess/guess_overlap.irp.f

@@ -5,8 +5,6 @@ program guess_mimi
   implicit none
   character*(64)                 :: label
 
-  mo_coef = ao_ortho_lowdin_coef
-  TOUCH mo_coef
   label = "Guess"
   call mo_as_eigvectors_of_mo_matrix(ao_overlap,          &
                                      size(ao_overlap,1),  &

src/MOGuess/h_core_guess_routine.irp.f

@@ -4,8 +4,6 @@ subroutine hcore_guess
   END_DOC
   implicit none
   character*(64)                 :: label
-  mo_coef = ao_ortho_lowdin_coef
-  TOUCH mo_coef
   label = "Guess"
   call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,          &
                                      size(mo_mono_elec_integral,1),  &

src/MOGuess/mo_ortho_lowdin.irp.f

@@ -1,4 +1,3 @@
-
 BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
   implicit none
   BEGIN_DOC
@@ -8,13 +7,9 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
   END_DOC
   integer                        :: i,j,k,l
   double precision               :: tmp_matrix(ao_num_align,ao_num),accu
+  tmp_matrix(:,:) = 0.d0
   do j=1, ao_num
-    do i=1, ao_num
-      tmp_matrix(i,j) = 0.d0
-    enddo
-  enddo
-  do i=1, ao_num
-    tmp_matrix(i,i) = 1.d0
+    tmp_matrix(j,j) = 1.d0
   enddo
   call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num)
   do i=1, ao_num
@@ -23,6 +18,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
     enddo
   enddo
 END_PROVIDER
+
 BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
   implicit none
   BEGIN_DOC
@@ -40,7 +36,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)
     do j=1, ao_num
       c = 0.d0
       do l=1, ao_num
-        c = ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
+        c +=  ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
       enddo
       do i=1, ao_num
         ao_ortho_lowdin_overlap(i,j) += ao_ortho_lowdin_coef(i,k) * c

src/MOGuess/pot_mo_ortho_canonical_ints.irp.f

@@ -0,0 +1,25 @@
+BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
+ implicit none
+ integer :: i1,j1,i,j
+ double precision :: c_i1,c_j1
+
+ ao_ortho_canonical_nucl_elec_integral = 0.d0
+ !$OMP PARALLEL DO DEFAULT(none) &
+ !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+ !$OMP SHARED(mo_tot_num,ao_num,ao_ortho_canonical_coef, &
+ !$OMP   ao_ortho_canonical_nucl_elec_integral, ao_nucl_elec_integral)
+ do i = 1, mo_tot_num
+   do j = 1, mo_tot_num
+    do i1 = 1,ao_num
+     c_i1 = ao_ortho_canonical_coef(i1,i)
+     do j1 = 1,ao_num
+       c_j1 = c_i1*ao_ortho_canonical_coef(j1,j)
+       ao_ortho_canonical_nucl_elec_integral(j,i) = ao_ortho_canonical_nucl_elec_integral(j,i) + &
+                                           c_j1 * ao_nucl_elec_integral(j1,i1)
+     enddo
+    enddo
+   enddo
+ enddo
+ !$OMP END PARALLEL DO
+END_PROVIDER
+

src/MO_Basis/README.rst

@@ -76,11 +76,11 @@ Documentation
   by convention, the '-' MO is in the greater index (max(j,k))
 
 
-`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
+`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L47>`_
   Undocumented
 
 
-`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L62>`_
+`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
   Undocumented
 
 
@@ -116,7 +116,7 @@ Documentation
   Undocumented
 
 
-`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L144>`_
+`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L185>`_
   Undocumented
 
 
@@ -143,3 +143,7 @@ Documentation
 `save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_
   Undocumented
 
+
+`save_mos_truncated <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
+  Undocumented
+

src/MO_Basis/ao_ortho_canonical.irp.f

@@ -0,0 +1,41 @@
+ BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
+&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
+  implicit none
+  BEGIN_DOC
+! matrix of the coefficients of the mos generated by the 
+! orthonormalization by the S^{-1/2} canonical transformation of the aos
+! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+  END_DOC
+  integer :: i
+  ao_ortho_canonical_coef(:,:) = 0.d0
+  do i=1,ao_num
+    ao_ortho_canonical_coef(i,i) = 1.d0
+  enddo
+  call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,ao_ortho_canonical_num)
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]
+  implicit none
+  BEGIN_DOC
+! overlap matrix of the ao_ortho_canonical
+! supposed to be the Identity
+  END_DOC
+  integer                        :: i,j,k,l
+  double precision               :: c
+  do j=1, ao_ortho_canonical_num
+    do i=1, ao_ortho_canonical_num
+      ao_ortho_canonical_overlap(i,j) = 0.d0
+    enddo
+  enddo
+  do j=1, ao_ortho_canonical_num
+    do k=1, ao_num
+      c = 0.d0
+      do l=1, ao_num
+        c +=  ao_ortho_canonical_coef(l,j) * ao_overlap(l,k)
+      enddo
+      do i=1, ao_ortho_canonical_num
+        ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(k,i) * c
+      enddo
+    enddo
+  enddo
+END_PROVIDER

src/MO_Basis/mo_overlap.irp.f

@@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
   integer :: i,j,n,l
   double precision :: f
   integer :: lmax
-  lmax = iand(ao_num,-4)
+  lmax = (ao_num/4) * 4
   !$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
   !$OMP  PRIVATE(i,j,n,l) &
   !$OMP  SHARED(mo_overlap,mo_coef,ao_overlap, &

src/MO_Basis/mos.irp.f

@@ -9,8 +9,9 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
   if (exists) then
     call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
   else
-    mo_tot_num = ao_num
+    mo_tot_num = ao_ortho_canonical_num
   endif
+  call write_int(6,mo_tot_num,'mo_tot_num')
   ASSERT (mo_tot_num > 0)
 END_PROVIDER
 
@@ -56,7 +57,14 @@ END_PROVIDER
     deallocate(buffer)
   else
     ! Orthonormalized AO basis
-    mo_coef = 0.
+    do i=1,mo_tot_num
+      do j=1,ao_num
+        mo_coef(j,i) = ao_ortho_canonical_coef(j,i)
+      enddo
+      do j=ao_num+1,ao_num_align
+        mo_coef(j,i) = 0.d0
+      enddo
+    enddo
   endif
 END_PROVIDER
 

src/MO_Basis/utils.irp.f

@@ -100,6 +100,53 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign)
   mo_label = label
 end
 
+subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
+  implicit none
+  integer,intent(in)             :: lda,m,n
+  character*(64), intent(in)     :: label
+  double precision, intent(in)   :: matrix(lda,n)
+  
+  integer :: i,j
+  double precision, allocatable  :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
+  
+  call write_time(output_mo_basis)
+  if (m /= mo_tot_num) then
+    print *, irp_here, ': Error : m/= mo_tot_num'
+    stop 1
+  endif
+
+  allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num_align,m),D(m),Vt(lda,n))
+
+  do j=1,n
+    do i=1,m
+      A(i,j) = matrix(i,j)
+    enddo
+  enddo
+  mo_coef_new = mo_coef
+  
+  call svd(A,lda,U,lda,D,Vt,lda,m,n)
+
+  write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**'
+  write (output_mo_basis,'(A)'), ''
+  write (output_mo_basis,'(A)'), 'Eigenvalues'
+  write (output_mo_basis,'(A)'), '-----------'
+  write (output_mo_basis,'(A)'), ''
+  write (output_mo_basis,'(A)'), '======== ================'
+
+  do i=1,m
+    write (output_mo_basis,'(I8,X,F16.10)'), i,D(i)
+  enddo
+  write (output_mo_basis,'(A)'), '======== ================'
+  write (output_mo_basis,'(A)'), ''
+  
+  call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
+  deallocate(A,mo_coef_new,U,Vt,D)
+  call write_time(output_mo_basis)
+  
+  mo_label = label
+end
+
 subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)
   implicit none
   integer,intent(in)             :: n,m

src/Utils/LinearAlgebra.irp.f

@@ -42,11 +42,90 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
 end
 
 
+subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
+  implicit none
+  BEGIN_DOC
+  ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
+  !
+  ! overlap : overlap matrix 
+  !
+  ! LDA : leftmost dimension of overlap array
+  !
+  ! N : Overlap matrix is NxN (array is (LDA,N) )
+  !
+  ! C : Coefficients of the vectors to orthogonalize. On exit,
+  !     orthogonal vectors
+  !
+  ! LDC : leftmost dimension of C
+  !
+  ! m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  !
+  END_DOC
+  
+  integer, intent(in)            :: lda, ldc, n
+  integer, intent(out)           :: m
+  double precision, intent(in)   :: overlap(lda,n)
+  double precision, intent(inout) :: C(ldc,n)
+  double precision, allocatable  :: U(:,:)
+  double precision, allocatable  :: Vt(:,:)
+  double precision, allocatable  :: D(:)
+  double precision, allocatable  :: S_half(:,:)
+  !DEC$ ATTRIBUTES ALIGN : 64    :: U, Vt, D
+  integer                        :: info, i, j
+  
+  allocate (U(ldc,n), Vt(lda,n), D(n), S_half(lda,n))
+
+  call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
+
+  m=n
+  do i=1,n
+    if ( D(i) >= 1.d-6 ) then
+      D(i) = 1.d0/dsqrt(D(i))
+    else
+      m = i-1
+      print *,  'Removed Linear dependencies below:', 1.d0/D(m)
+      exit
+    endif
+  enddo
+  do i=m+1,n
+    print *,  D(i)
+    D(i) = 0.d0
+  enddo
+
+  do i=1,m
+    if ( D(i) >= 1.d5 ) then
+      print *,  'Warning: Basis set may have linear dependence problems'
+    endif
+  enddo
+
+
+  !$OMP PARALLEL DEFAULT(NONE) &
+  !$OMP SHARED(S_half,U,D,Vt,n,C,m) &
+  !$OMP PRIVATE(i,j)
+
+  !$OMP DO
+  do j=1,n
+    do i=1,n
+      S_half(i,j) = U(i,j)*D(j)
+    enddo
+    do i=1,n
+      U(i,j) = C(i,j)
+    enddo
+  enddo
+  !$OMP END DO
+  
+  !$OMP END PARALLEL
+
+  call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S_half,size(S_half,1),0.d0,C,size(C,1))
+  deallocate (U, Vt, D, S_half)
+  
+end
+
 
 subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
   implicit none
   BEGIN_DOC
-  ! Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+  ! Compute C_new=C_old.S^-1/2 orthogonalization.
   !
   ! overlap : overlap matrix 
   !
@@ -70,9 +149,8 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
   double precision               :: Vt(lda,n)
   double precision               :: D(n)
   double precision               :: S_half(lda,n)
-  double precision,allocatable   :: work(:)
-  !DEC$ ATTRIBUTES ALIGN : 64    :: U, Vt, D, work
-  integer                        :: info, lwork, i, j, k
+  !DEC$ ATTRIBUTES ALIGN : 64    :: U, Vt, D
+  integer                        :: info, i, j, k
   
   call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
 
@@ -82,7 +160,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
 
   !$OMP DO
   do i=1,n
-    if ( D(i) < 1.d-12 ) then
+    if ( D(i) < 1.d-6 ) then
       D(i) = 0.d0
     else
       D(i) = 1.d0/dsqrt(D(i))
@@ -94,13 +172,15 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
   !$OMP END DO
 
   do k=1,n
-    !$OMP DO
-    do j=1,n
-      do i=1,n
-        S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
+    if (D(k) /= 0.d0) then
+      !$OMP DO
+      do j=1,n
+        do i=1,n
+          S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
+        enddo
       enddo
-    enddo
-    !$OMP END DO NOWAIT
+      !$OMP END DO NOWAIT
+    endif
   enddo
   
   !$OMP BARRIER

src/Utils/README.rst

@@ -36,7 +36,7 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L196>`_
   Apply the rotation found by find_rotation
 
 
@@ -122,7 +122,7 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L177>`_
   Find A.C = B
 
 
@@ -148,7 +148,7 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L123>`_
   Find C = A^-1
 
 
@@ -420,7 +420,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L275>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -431,7 +431,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L338>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -442,7 +442,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L208>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -453,7 +453,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L404>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -482,7 +482,7 @@ Documentation
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L46>`_
   Compute C_new=C_old.S^-1/2 canonical orthogonalization.
   .br
   overlap : overlap matrix
@@ -597,7 +597,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L461>`_
   Undocumented
 
 
@@ -615,6 +615,15 @@ Documentation
   Stop the progress bar
 
 
+`svd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
+  Compute A = U.D.Vt
+  .br
+  LDx : leftmost dimension of x
+  .br
+  Dimsneion of A is m x n
+  .br
+
+
 `trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
   What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
 

src/Utils/constants.include.F

@@ -1,4 +1,4 @@
-integer, parameter :: max_dim = 255
+integer, parameter :: max_dim = 511
 integer, parameter :: SIMD_vector = 32
 
 double precision, parameter :: pi =  dacos(-1.d0)
@@ -8,3 +8,4 @@ double precision, parameter :: dfour_pi =  4.d0*dacos(-1.d0)
 double precision, parameter :: dtwo_pi =  2.d0*dacos(-1.d0)
 double precision, parameter :: inv_sq_pi =  1.d0/dsqrt(dacos(-1.d0))
 double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))
+double precision, parameter :: thresh = 1.d-15

src/Utils/integration.irp.f

@@ -78,7 +78,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
   
   !DEC$ FORCEINLINE
   call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
-  if (fact_k < 1.d-8) then
+  if (fact_k < thresh) then
     fact_k = 0.d0
     return
   endif
@@ -210,7 +210,7 @@ subroutine gaussian_product(a,xa,b,xb,k,p,xp)
   xab(3) = xa(3)-xb(3)
   ab = ab*p_inv
   k = ab*(xab(1)*xab(1)+xab(2)*xab(2)+xab(3)*xab(3))
-  if (k > 20.d0) then
+  if (k > 40.d0) then
     k=0.d0
     return
   endif
@@ -249,7 +249,7 @@ subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)
   xab = xa-xb
   ab = ab*p_inv
   k = ab*xab*xab
-  if (k > 20.d0) then
+  if (k > 40.d0) then
     k=0.d0
     return
   endif
@@ -580,7 +580,7 @@ double precision function rint_large_n(n,rho)
     enddo
     t2=0.d0
     do l=0,k
-      t2=t2+(-1.d0)**l/fact(l+1)/fact(k-l)
+      t2=t2+(-1.d0)**l/(fact(l+1)*fact(k-l))
     enddo
     alpha_k=t2*fact(k+1)*fact(k)*(-1.d0)**k
     alpha_k= alpha_k/t1

src/Utils/one_e_integration.irp.f

@@ -150,19 +150,19 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
   
   integer                        :: i
   do i = 1,iorder_p(1)
-    overlap_x += P_new(i,1) * F_integral_tab(i)
+    overlap_x = overlap_x + P_new(i,1) * F_integral_tab(i)
   enddo
   call gaussian_product_x(alpha,A_center(1),beta,B_center(1),fact_p,p,P_center(1))
   overlap_x *= fact_p
   
   do i = 1,iorder_p(2)
-    overlap_y += P_new(i,2) * F_integral_tab(i)
+    overlap_y = overlap_y + P_new(i,2) * F_integral_tab(i)
   enddo
   call gaussian_product_x(alpha,A_center(2),beta,B_center(2),fact_p,p,P_center(2))
   overlap_y *= fact_p
   
   do i = 1,iorder_p(3)
-    overlap_z += P_new(i,3) * F_integral_tab(i)
+    overlap_z = overlap_z + P_new(i,3) * F_integral_tab(i)
   enddo
   call gaussian_product_x(alpha,A_center(3),beta,B_center(3),fact_p,p,P_center(3))
   overlap_z *= fact_p

src/ZMQ/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-
+Utils

src/ZMQ/README.rst

@@ -5,11 +5,38 @@ ZMQ
 Socket address : defined as an environment variable : QP_RUN_ADDRESS
 
 
-Needed Modules
-==============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L13>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L4>`_
+  Context for the ZeroMQ library
+
+
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L38>`_
+  Undocumented
+
+
+`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L14>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`zmq_socket_pull <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L87>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L70>`_
+  Socket on which to push the results (1)
+
+
+`zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L47>`_
+  Socket on which the qp_run process replies
+

src/ZMQ/zmq.irp.f

@@ -20,10 +20,10 @@ END_PROVIDER
  character*(128) :: buffer
  call getenv('QP_RUN_ADDRESS',buffer)
  if (trim(buffer) == '') then
-   stop 'QP_RUN_ADDRESS environment variable not defined'
+   print *,  'This run should be started with the qp_run command'
+   stop -1
  endif
 
- print *,  trim(buffer)
  integer :: i
  do i=len(buffer),1,-1
    if ( buffer(i:i) == ':') then
@@ -44,62 +44,301 @@ function zmq_port(ishift)
 end
 
 
-BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_to_qp_run_socket ]
+function new_zmq_to_qp_run_socket() 
  implicit none
  BEGIN_DOC
  ! Socket on which the qp_run process replies
  END_DOC
  integer                        :: rc
- zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
- rc = f77_zmq_connect(zmq_to_qp_run_socket, trim(qp_run_address))
+ character*(8), external        :: zmq_port
+ integer(ZMQ_PTR)               :: new_zmq_to_qp_run_socket
+
+ new_zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
+ rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
  if (rc /= 0) then
-   stop 'Unable to connect zmq_to_qp_run_socket'
+   stop 'Unable to connect new_zmq_to_qp_run_socket'
  endif
  integer                        :: i
  i=4
- rc = f77_zmq_setsockopt(zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, i)
+ rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, i)
  if (rc /= 0) then
-   stop 'Unable to set send timout in zmq_to_qp_run_socket'
+   stop 'Unable to set send timout in new_zmq_to_qp_run_socket'
  endif
- rc = f77_zmq_setsockopt(zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, i)
+ rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, i)
  if (rc /= 0) then
-   stop 'Unable to set recv timout in zmq_to_qp_run_socket'
+   stop 'Unable to set recv timout in new_zmq_to_qp_run_socket'
  endif
-END_PROVIDER
+end
 
-BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_push ]
-  implicit none
-  BEGIN_DOC
-  ! Socket on which to push the results (1)
-  END_DOC
-  integer                        :: rc
-  character*(64)                 :: address
-  character*(8), external        :: zmq_port
-  zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH)
-  address = trim(qp_run_address)//':'//zmq_port(1)
-  rc = f77_zmq_connect(zmq_socket_push, trim(address))
-  if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_push'
-  endif
-  
-END_PROVIDER
 
-BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_pull ]
+ BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_pull ]
+&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ]
+&BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address ]
+&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
   implicit none
   BEGIN_DOC
   ! Socket which pulls the results (2)
   END_DOC
   integer                        :: rc
-  character*(64)                 :: address
   character*(8), external        :: zmq_port
-  zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_PULL)
-  address = 'tcp://*:'//zmq_port(2)
-  rc = f77_zmq_bind(zmq_socket_pull, trim(address))
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+
+  zmq_socket_pull_tcp_address    = 'tcp://*:'//zmq_port(1)
+  zmq_socket_push_tcp_address    = trim(qp_run_address)//':'//zmq_port(1)
+  zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(1)
+
+!  zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_PULL)
+  zmq_socket_pull = f77_zmq_socket(zmq_context, ZMQ_REP )
+  rc = f77_zmq_bind(zmq_socket_pull, zmq_socket_pull_tcp_address)
+  rc = f77_zmq_bind(zmq_socket_pull, zmq_socket_pull_inproc_address)
   if (rc /= 0) then
-    stop 'Unable to connect zmq_socket_pull'
+    stop 'Unable to bind zmq_socket_pull (tcp)'
   endif
-  
+
 END_PROVIDER
 
 
+ BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_thread, (0:nproc) ]
+&BEGIN_PROVIDER [ character*(128), zmq_state ]
+  implicit none
+  BEGIN_DOC
+! Threads executing work through the ZeroMQ interface
+  END_DOC
+  zmq_thread = 0_ZMQ_PTR
+  zmq_state = 'No_state'
+END_PROVIDER
+
+subroutine new_parallel_job(zmq_to_qp_run_socket,name)
+  implicit none
+  BEGIN_DOC
+! Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+  END_DOC
+  character*(*), intent(in)      :: name
+
+  character*(512)                :: message
+  integer                        :: rc
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR), intent(out)  :: zmq_to_qp_run_socket
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  message = 'new_job '//name//' '//zmq_socket_push_tcp_address//' '//zmq_socket_pull_inproc_address
+  rc = f77_zmq_send(zmq_to_qp_run_socket,message,len(trim(message)),0)
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
+  message = trim(message(1:rc))
+  if (message(1:2) /= 'ok') then
+    print *,  'Unable to start parallel job : '//name
+    stop 1
+  endif
+
+  zmq_state = name
+  SOFT_TOUCH zmq_state zmq_thread
+
+end
+
+subroutine new_parallel_threads(slave,collector)
+  implicit none
+  BEGIN_DOC
+! Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+  END_DOC
+  external                       :: slave, collector
+  integer                        :: i,rc
+
+
+  rc = pthread_create( zmq_thread(0), collector)
+  do i=1,nproc
+    rc = pthread_create( zmq_thread(i), slave )
+  enddo
+  SOFT_TOUCH zmq_thread zmq_state
+
+end
+
+subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+  implicit none
+  BEGIN_DOC
+! Connect to the task server and obtain the worker ID
+  END_DOC
+  integer, intent(out)           :: worker_id
+  integer, intent(in)            :: thread
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  
+  character*(512)                :: message
+  character*(128)                :: reply, state, address
+  integer                        :: rc
+
+  if (thread == 1) then
+    rc = f77_zmq_send(zmq_to_qp_run_socket, "connect inproc", 14, 0)
+  else
+    rc = f77_zmq_send(zmq_to_qp_run_socket, "connect tcp", 11, 0)
+  endif
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
+  message = trim(message(1:rc))
+  read(message,*) reply, state, worker_id, address
+  if ( (trim(reply) /= 'connect_reply') .and. &
+        (trim(state) /= trim(zmq_state)) ) then
+      print *,  'Reply: ', trim(reply)
+      print *,  'State: ', trim(state), '/', trim(zmq_state)
+      print *,  'Address: ', trim(address)
+      stop -1
+  endif
+
+end
+
+subroutine disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id,finished)
+  implicit none
+  BEGIN_DOC
+! Disconnect from the task server
+  END_DOC
+  integer, intent(in)            :: worker_id
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer, intent(out)           :: finished
+
+  integer                        :: rc
+  character*(64)                 :: message, reply, state
+  write(message,*) 'disconnect '//trim(zmq_state), worker_id
+
+  rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0)
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
+  message = trim(message(1:rc))
+
+  read(message,*) reply, state, finished
+  if ( (trim(reply) /= 'disconnect_reply').or.                       &
+        (trim(state) /= zmq_state) ) then
+    print *,  'Unable to disconnect'
+    print *,  trim(message)
+    stop -1
+  endif
+
+end
+
+subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  implicit none
+  BEGIN_DOC
+! Get a task from the task server
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  character*(*), intent(in)      :: task
+  
+  integer                       :: rc
+  character*(512)               :: message
+  write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task)
+
+  rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0)
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
+  message = trim(message(1:rc))
+  if (trim(message) /= 'ok') then
+    print *,  trim(task)
+    print *,  'Unable to add the next task'
+    stop -1
+  endif
+
+end
+
+subroutine task_done_to_taskserver(zmq_to_qp_run_socket,worker_id, task_id)
+  implicit none
+  BEGIN_DOC
+! Get a task from the task server
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer, intent(in)            :: worker_id, task_id
+  
+  integer                        :: rc
+  character*(512)                :: message
+  write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
+
+  rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0)
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
+  message = trim(message(1:rc))
+  if (trim(message) /= 'ok') then
+    print *,  'Unable to send task_done message'
+    stop -1
+  endif
+
+end
+
+subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
+  implicit none
+  BEGIN_DOC
+! Get a task from the task server
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer, intent(in)            :: worker_id
+  integer, intent(out)           :: task_id
+  character*(512), intent(out)   :: task
+
+  character*(512)                :: message
+  character*(64)                 :: reply
+  integer                        :: rc
+
+  write(message,*) 'get_task '//trim(zmq_state), worker_id
+
+  rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), len(trim(message)), 0)
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
+  message = trim(message(1:rc))
+  read(message,*) reply
+  if (trim(reply) == 'get_task_reply') then
+    read(message,*) reply, task_id
+    rc = 15
+    do while (message(rc:rc) == ' ')
+      rc += 1
+    enddo
+    do while (message(rc:rc) /= ' ')
+      rc += 1
+    enddo
+    rc += 1
+    task = message(rc:)
+  else if (trim(reply) == 'terminate') then
+    task_id = 0
+    task = 'terminate'
+  else
+    print *,  'Unable to get the next task'
+    print *,  trim(message)
+    stop -1
+  endif
+
+end
+
+
+subroutine end_parallel_job(zmq_to_qp_run_socket,name)
+  implicit none
+  BEGIN_DOC
+! End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  character*(*), intent(in)      :: name
+
+  character*(512)                :: message
+  integer                        :: i,rc
+
+  if (name /= zmq_state) then
+    stop 'Wrong end of job'
+  endif
+
+  ! Wait for Slaves
+  do i=1,nproc
+    rc = pthread_join( zmq_thread(i) )
+    if (rc /= 0) then
+      print *,  'Unable to join thread : ', i
+      stop -1
+    endif
+    zmq_thread(i) = 0
+    print *,  'joined ', i
+  enddo
+  ! Wait for collector
+  rc = pthread_join( zmq_thread(0) )
+  zmq_thread(0) = 0
+    print *,  'joined ', 0
+  zmq_state = 'No_state'
+  character*(8), external        :: zmq_port
+  rc = f77_zmq_disconnect(zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
+  rc = f77_zmq_close(zmq_to_qp_run_socket)
+
+
+  SOFT_TOUCH zmq_thread zmq_state
+
+end
 

test/bats/qp.bats

@@ -1,89 +1,179 @@
 #!/usr/bin/env bats
 
-# float number comparison
-# Compare two number ($1, $2) with a given precision ($3)
-# If the number are not equal, the exit is 1 else is 0
-
+# floating point number comparison
+# Compare two numbers ($1, $2) with a given precision ($3)
+# If the numbers are not equal, the exit code is 1 else it is 0
 # So we strip the "-", is the abs value of the poor
 function eq() {
-    awk -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; exit 1}'
-    if [ $? -ne 0 ]; then
-      echo $1 $2
+    declare -a diff
+    diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
+    if [[ "${diff[0]}" == "0" ]]
+    then
+       return 0
+    else
+       echo "Test      : " ${BATS_TEST_DESCRIPTION}
+       echo "Error     : " ${diff[1]}
+       echo "Reference : " ${diff[3]}
+       echo "Computed  : " ${diff[2]}
+       exit 127
     fi
 }
 
-#: "${QP_ROOT?Pls set your quantum_package.rc}"
+#: "${QP_ROOT?Please source your quantum_package.rc}"
 
 source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
 TEST_DIR=${QP_ROOT}/test/work/
-mkdir -p ${TEST_DIR}
-cd ${TEST_DIR}
+
+mkdir -p "${TEST_DIR}"
+
+cd "${TEST_DIR}" || exit 1
+
+function debug() {
+  echo $@
+  $@
+}
+
+function run_init() {
+  cp "${QP_ROOT}/test/input/$1" .
+  qp_create_ezfio_from_xyz $1 -o $3 $2 
+  qp_edit -c $3
+}
+
+function test_exe() {
+  EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
+  EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
+  if [[ -x "$EXE" ]]
+  then
+    return 0
+  else
+    return 127
+  fi
+}
+
+
+
+function run_HF() {
+  thresh=1.e-8
+  test_exe SCF || skip
+  ezfio set_file $1
+  ezfio set hartree_fock thresh_scf 1.e-10
+  qp_run SCF $1
+  energy="$(ezfio get hartree_fock energy)"
+  eq $energy $2 $thresh
+}
+
+function run_FCI() {
+  thresh=1.e-5
+  test_exe full_ci || skip
+  ezfio set_file $1
+  ezfio set perturbation do_pt2_end True
+  ezfio set determinants n_det_max $2
+  ezfio set determinants threshold_davidson 1.e-10
+
+  qp_run full_ci $1
+  energy="$(ezfio get full_ci energy)"
+  eq $energy $3 $thresh
+  energy_pt2="$(ezfio get full_ci energy_pt2)"
+  eq $energy_pt2 $4 $thresh
+}
+
+# ================== TESTS =======================
 
 @test "init HBO STO-3G" {
-  cp ${QP_ROOT}/test/input/HBO.xyz .
-  qp_create_ezfio_from_xyz -b "STO-3G" HBO.xyz
-  qp_edit -c HBO.ezfio
+  run_init HBO.xyz "-b STO-3G" hbo.ezfio
 }
 
-@test "hartree fock HBO STO-3G" {
-  run init HBO STO-3G
-  ezfio set_file HBO.ezfio
-  ezfio hartree_fock thresh_scf 1E-5
-
-  qp_run SCF HBO.ezfio
-  # Check energy
-
-  energy="$(ezfio get hartree_fock energy)"
-  eq $energy -98.8251985622549 1E-5
+@test "SCF HBO STO-3G" {
+  run_HF  hbo.ezfio  -98.8251985678084 
 }
 
-@test "full ci HBO STO-3G" {
-  run init HBO STO-3G
 
-  ezfio set_file HBO.ezfio
-  ezfio set perturbation do_pt2_end 1
+
+
+
+@test "init H2O cc-pVDZ" {
+  run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
+}
+
+@test "SCF H2O cc-pVDZ" {
+  run_HF  h2o.ezfio  -76.0273597128267 
+}
+
+@test "FCI H2O cc-pVDZ" {
+  run_FCI h2o.ezfio 2000  -76.2340571014912  -76.2472677390010
+}
+
+@test "CAS_SD H2O cc-pVDZ" {
+  test_exe cas_sd_selected || skip
+  INPUT=h2o.ezfio
+  ezfio set_file $INPUT
+  ezfio set perturbation do_pt2_end False
   ezfio set determinants n_det_max 1000
-
-  qp_run full_ci HBO.ezfio
-  energy="$(ezfio get full_ci energy)"
-  eq $energy -98.9649618899175 1E-2
-  #  -98.964541775171284   
-  energy_pt2="$(ezfio get full_ci energy_pt2)"
-  eq $energy_pt2 -98.966228232164 1E-5
-  #  -98.966209348290292  
-}
-
-@test "cas_sd_selected HBO STO-3G" {
-  run hartree fock HBO STO-3G
-  ezfio set_file HBO.ezfio
-  ezfio set perturbation do_pt2_end 0
-  ezfio set determinants n_det_max 1000
-  qp_set_mo_class HBO.ezfio  -core "[1-2]" -inact "[3-5]" -act "[6-9]" -virt "[10-11]"
-  qp_run cas_sd_selected HBO.ezfio
-  # Check energy
+  qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]"
+  qp_run cas_sd_selected $INPUT 
   energy="$(ezfio get cas_sd energy)"
-  eq $energy -98.9646946027433 1E-5
-  #  -98.964352450115271
+  eq $energy -76.221690798159  1.E-6
 }
 
-@test "mrcc_cassd HBO STO-3G" {
-  run cas_sd_selected fock HBO STO-3G
-  ezfio set_file HBO.ezfio
-  ezfio set determinants threshold_generators 1
-  ezfio set determinants read_wf 1
-  qp_run mrcc_cassd HBO.ezfio
-  # Check energy
+@test "MRCC H2O cc-pVDZ" {
+  test_exe mrcc_cassd || skip
+  INPUT=h2o.ezfio
+  ezfio set_file $INPUT
+  ezfio set determinants threshold_generators 1.
+  ezfio set determinants threshold_selectors  1.
+  ezfio set determinants read_wf True
+  qp_run mrcc_cassd $INPUT 
   energy="$(ezfio get mrcc_cassd energy)"
-  eq $energy -98.9653606184686 1E-5
-  # -98.96509060765523 
+  eq $energy -76.23072397513540 1.E-3
 }
 
-@test "script conversion HBO.out" {
+
+
+
+
+@test "init H2O VDZ pseudo" {
+  run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio
+}
+
+@test "SCF H2O VDZ pseudo" {
+  run_HF  h2o_pseudo.ezfio  -16.94878419417625
+}
+
+@test "FCI H2O VDZ pseudo" {
+  run_FCI h2o_pseudo.ezfio 2000    -17.1593408979096  -17.1699581040506
+}
+
+
+
+
+
+@test "gamess convert HBO.out" {
   cp ${QP_ROOT}/test/input/HBO.out .
   qp_convert_output_to_ezfio.py HBO.out
-  qp_edit -c HBO.out.ezfio
-  qp_run SCF HBO.out.ezfio
   ezfio set_file HBO.out.ezfio
+  qp_run SCF HBO.out.ezfio
+  # Check energy
   energy="$(ezfio get hartree_fock energy)"
-  eq $energy -100.01858225534 1E-5
+  eq $energy -100.0185822590964 1.e-10
 }
+
+@test "g09 convert H2O.log" {
+  cp ${QP_ROOT}/test/input/h2o.log .
+  qp_convert_output_to_ezfio.py h2o.log
+  ezfio set_file h2o.log.ezfio
+  qp_run SCF h2o.log.ezfio
+  # Check energy
+  energy="$(ezfio get hartree_fock energy)"
+  eq $energy -76.0270218704265 1E-10
+}
+
+
+
+
+# TODO N_int = 1,2,3,4,5
+# TODO mod(64) MOs
+# TODO All G2 SCF energies
+# TODO Long and short tests
+# TODO MP2
+# TODO CISD_selected
+

test/input/h2o.log

@@ -0,0 +1,617 @@
+ Entering Gaussian System, Link 0=g09
+ Initial command:
+ /usr/local/g09/l1.exe "/home/scemama/quantum_package/test/input/Gau-21007.inp" -scrdir="/home/scemama/quantum_package/test/input/"
+ Entering Link 1 = /usr/local/g09/l1.exe PID=     21009.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                 4-Jan-2016 
+ ******************************************
+ --------------------------
+ # cc-pvdz gfprint pop=full
+ --------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 6/7=3,28=1/1;
+ 99/5=1,9=1/99;
+ -----
+ Water
+ -----
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ H                     0.751     0.194     0. 
+ O                     0.       -0.388     0. 
+ H                    -0.751     0.194     0. 
+ 
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          1           0        0.751000    0.194000    0.000000
+      2          8           0        0.000000   -0.388000    0.000000
+      3          1           0       -0.751000    0.194000    0.000000
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3
+     1  H    0.000000
+     2  O    0.950118   0.000000
+     3  H    1.502000   0.950118   0.000000
+ Stoichiometry    H2O
+ Framework group  C2V[C2(O),SGV(H2)]
+ Deg. of freedom     2
+ Full point group                 C2V     NOp   4
+ Largest Abelian subgroup         C2V     NOp   4
+ Largest concise Abelian subgroup C2      NOp   2
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          1           0        0.000000    0.751000   -0.465600
+      2          8           0        0.000000    0.000000    0.116400
+      3          1           0        0.000000   -0.751000   -0.465600
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):    833.4921067    444.5516057    289.9198601
+ Standard basis: CC-pVDZ (5D, 7F)
+ AO basis set (Overlap normalization):
+ Atom H1       Shell     1 S   3     bf    1 -     1          0.000000000000          1.419184325797         -0.879856487472
+      0.1301000000D+02  0.3349872639D-01
+      0.1962000000D+01  0.2348008012D+00
+      0.4446000000D+00  0.8136829579D+00
+ Atom H1       Shell     2 S   1     bf    2 -     2          0.000000000000          1.419184325797         -0.879856487472
+      0.1220000000D+00  0.1000000000D+01
+ Atom H1       Shell     3 P   1     bf    3 -     5          0.000000000000          1.419184325797         -0.879856487472
+      0.7270000000D+00  0.1000000000D+01
+ Atom O2       Shell     4 S   7     bf    6 -     6          0.000000000000          0.000000000000          0.219964121868
+      0.1172000000D+05  0.7118644339D-03
+      0.1759000000D+04  0.5485201992D-02
+      0.4008000000D+03  0.2790992963D-01
+      0.1137000000D+03  0.1051332075D+00
+      0.3703000000D+02  0.2840024898D+00
+      0.1327000000D+02  0.4516739459D+00
+      0.5025000000D+01  0.2732081255D+00
+ Atom O2       Shell     5 S   7     bf    7 -     7          0.000000000000          0.000000000000          0.219964121868
+      0.1172000000D+05  0.7690300460D-05
+      0.4008000000D+03  0.3134845790D-03
+      0.1137000000D+03 -0.2966148530D-02
+      0.3703000000D+02 -0.1087535430D-01
+      0.1327000000D+02 -0.1207538168D+00
+      0.5025000000D+01 -0.1062752639D+00
+      0.1013000000D+01  0.1095975478D+01
+ Atom O2       Shell     6 S   1     bf    8 -     8          0.000000000000          0.000000000000          0.219964121868
+      0.3023000000D+00  0.1000000000D+01
+ Atom O2       Shell     7 P   3     bf    9 -    11          0.000000000000          0.000000000000          0.219964121868
+      0.1770000000D+02  0.6267916628D-01
+      0.3854000000D+01  0.3335365659D+00
+      0.1046000000D+01  0.7412396416D+00
+ Atom O2       Shell     8 P   1     bf   12 -    14          0.000000000000          0.000000000000          0.219964121868
+      0.2753000000D+00  0.1000000000D+01
+ Atom O2       Shell     9 D   1     bf   15 -    19          0.000000000000          0.000000000000          0.219964121868
+      0.1185000000D+01  0.1000000000D+01
+ Atom H3       Shell    10 S   3     bf   20 -    20          0.000000000000         -1.419184325797         -0.879856487472
+      0.1301000000D+02  0.3349872639D-01
+      0.1962000000D+01  0.2348008012D+00
+      0.4446000000D+00  0.8136829579D+00
+ Atom H3       Shell    11 S   1     bf   21 -    21          0.000000000000         -1.419184325797         -0.879856487472
+      0.1220000000D+00  0.1000000000D+01
+ Atom H3       Shell    12 P   1     bf   22 -    24          0.000000000000         -1.419184325797         -0.879856487472
+      0.7270000000D+00  0.1000000000D+01
+ There are    12 symmetry adapted cartesian basis functions of A1  symmetry.
+ There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
+ There are     4 symmetry adapted cartesian basis functions of B1  symmetry.
+ There are     7 symmetry adapted cartesian basis functions of B2  symmetry.
+ There are    11 symmetry adapted basis functions of A1  symmetry.
+ There are     2 symmetry adapted basis functions of A2  symmetry.
+ There are     4 symmetry adapted basis functions of B1  symmetry.
+ There are     7 symmetry adapted basis functions of B2  symmetry.
+    24 basis functions,    47 primitive gaussians,    25 cartesian basis functions
+     5 alpha electrons        5 beta electrons
+       nuclear repulsion energy         9.2636625387 Hartrees.
+ NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 1 integral format.
+ Two-electron integral symmetry is turned on.
+ One-electron integrals computed using PRISM.
+ NBasis=    24 RedAO= T EigKep=  5.29D-02  NBF=    11     2     4     7
+ NBsUse=    24 1.00D-06 EigRej= -1.00D+00 NBFU=    11     2     4     7
+ ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       1 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Initial guess orbital symmetries:
+       Occupied  (A1) (A1) (B2) (A1) (B1)
+       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
+                 (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
+ The electronic state of the initial guess is 1-A1.
+ Keep R1 ints in memory in symmetry-blocked form, NReq=899045.
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ SCF Done:  E(RHF) =  -76.0270218692     A.U. after   10 cycles
+            NFock= 10  Conv=0.37D-08     -V/T= 2.0001
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1) (A1) (B2) (A1) (B1)
+       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
+                 (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
+ The electronic state is 1-A1.
+ Alpha  occ. eigenvalues --  -20.54920  -1.34040  -0.70302  -0.56802  -0.49369
+ Alpha virt. eigenvalues --    0.18675   0.25729   0.79428   0.86143   1.16305
+ Alpha virt. eigenvalues --    1.20039   1.25297   1.44294   1.47836   1.67576
+ Alpha virt. eigenvalues --    1.86568   1.94324   2.46971   2.50865   3.29235
+ Alpha virt. eigenvalues --    3.34575   3.52032   3.87326   4.15604
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                        (A1)--O   (A1)--O   (B2)--O   (A1)--O   (B1)--O
+     Eigenvalues --   -20.54920  -1.34040  -0.70302  -0.56802  -0.49369
+   1 1   H  1S         -0.00028   0.19664   0.32943  -0.20637   0.00000
+   2        2S          0.00042   0.00987   0.08843  -0.03877   0.00000
+   3        3PX         0.00000   0.00000   0.00000   0.00000   0.03138
+   4        3PY         0.00059  -0.03777  -0.02324   0.03180   0.00000
+   5        3PZ        -0.00050   0.02069   0.03278   0.00778   0.00000
+   6 2   O  1S          0.99709  -0.20851   0.00000  -0.07051   0.00000
+   7        2S          0.01533   0.44166   0.00000   0.15096   0.00000
+   8        3S         -0.00262   0.37055   0.00000   0.35244   0.00000
+   9        4PX         0.00000   0.00000   0.00000   0.00000   0.63093
+  10        4PY         0.00000   0.00000   0.49100   0.00000   0.00000
+  11        4PZ        -0.00179  -0.08026   0.00000   0.54612   0.00000
+  12        5PX         0.00000   0.00000   0.00000   0.00000   0.49530
+  13        5PY         0.00000   0.00000   0.21981   0.00000   0.00000
+  14        5PZ         0.00046   0.01423   0.00000   0.36440   0.00000
+  15        6D 0        0.00001   0.00126   0.00000  -0.01798   0.00000
+  16        6D+1        0.00000   0.00000   0.00000   0.00000  -0.01831
+  17        6D-1        0.00000   0.00000  -0.02712   0.00000   0.00000
+  18        6D+2       -0.00015  -0.00309   0.00000   0.00460   0.00000
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.00028   0.19664  -0.32943  -0.20637   0.00000
+  21        2S          0.00042   0.00987  -0.08843  -0.03877   0.00000
+  22        3PX         0.00000   0.00000   0.00000   0.00000   0.03138
+  23        3PY        -0.00059   0.03777  -0.02324  -0.03180   0.00000
+  24        3PZ        -0.00050   0.02069  -0.03278   0.00778   0.00000
+                           6         7         8         9        10
+                        (A1)--V   (B2)--V   (B2)--V   (A1)--V   (A1)--V
+     Eigenvalues --     0.18675   0.25729   0.79428   0.86143   1.16305
+   1 1   H  1S         -0.05736   0.02438   0.94544   0.77982   0.56148
+   2        2S         -0.83228   1.45858  -0.67483  -0.54297   0.11259
+   3        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   4        3PY         0.01819  -0.02133   0.07599   0.30237  -0.08600
+   5        3PZ        -0.01667   0.01785  -0.15491  -0.06066   0.24578
+   6 2   O  1S         -0.08470   0.00000   0.00000   0.05179   0.04908
+   7        2S          0.07170   0.00000   0.00000  -0.25498  -0.11616
+   8        3S          1.00958   0.00000   0.00000   0.32136  -0.76806
+   9        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        4PY         0.00000  -0.28107  -0.26539   0.00000   0.00000
+  11        4PZ        -0.18794   0.00000   0.00000   0.33069  -0.75153
+  12        5PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        5PY         0.00000  -0.67110  -0.47510   0.00000   0.00000
+  14        5PZ        -0.33396   0.00000   0.00000  -0.01731   1.29116
+  15        6D 0        0.00754   0.00000   0.00000   0.00137  -0.01192
+  16        6D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  17        6D-1        0.00000   0.02180  -0.11235   0.00000   0.00000
+  18        6D+2       -0.01036   0.00000   0.00000  -0.10806  -0.00658
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.05736  -0.02438  -0.94544   0.77982   0.56148
+  21        2S         -0.83228  -1.45858   0.67483  -0.54297   0.11259
+  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  23        3PY        -0.01819  -0.02133   0.07599  -0.30237   0.08600
+  24        3PZ        -0.01667  -0.01785   0.15491  -0.06066   0.24578
+                          11        12        13        14        15
+                        (B1)--V   (B2)--V   (A1)--V   (A2)--V   (B1)--V
+     Eigenvalues --     1.20039   1.25297   1.44294   1.47836   1.67576
+   1 1   H  1S          0.00000  -0.38329   0.33223   0.00000   0.00000
+   2        2S          0.00000  -0.83750  -0.21212   0.00000   0.00000
+   3        3PX         0.00072   0.00000   0.00000   0.68636   0.76853
+   4        3PY         0.00000   0.30080  -0.32477   0.00000   0.00000
+   5        3PZ         0.00000  -0.19091  -0.55042   0.00000   0.00000
+   6 2   O  1S          0.00000   0.00000   0.03828   0.00000   0.00000
+   7        2S          0.00000   0.00000  -0.52866   0.00000   0.00000
+   8        3S          0.00000   0.00000   0.51190   0.00000   0.00000
+   9        4PX        -0.96763   0.00000   0.00000   0.00000  -0.03438
+  10        4PY         0.00000  -0.73129   0.00000   0.00000   0.00000
+  11        4PZ         0.00000   0.00000  -0.12361   0.00000   0.00000
+  12        5PX         1.03124   0.00000   0.00000   0.00000  -0.62892
+  13        5PY         0.00000   1.77186   0.00000   0.00000   0.00000
+  14        5PZ         0.00000   0.00000   0.73469   0.00000   0.00000
+  15        6D 0        0.00000   0.00000   0.11514   0.00000   0.00000
+  16        6D+1        0.00401   0.00000   0.00000   0.00000  -0.16015
+  17        6D-1        0.00000  -0.04687   0.00000   0.00000   0.00000
+  18        6D+2        0.00000   0.00000   0.00231   0.00000   0.00000
+  19        6D-2        0.00000   0.00000   0.00000   0.13020   0.00000
+  20 3   H  1S          0.00000   0.38329   0.33223   0.00000   0.00000
+  21        2S          0.00000   0.83750  -0.21212   0.00000   0.00000
+  22        3PX         0.00072   0.00000   0.00000  -0.68636   0.76853
+  23        3PY         0.00000   0.30080   0.32477   0.00000   0.00000
+  24        3PZ         0.00000   0.19091  -0.55042   0.00000   0.00000
+                          16        17        18        19        20
+                        (A1)--V   (B2)--V   (B2)--V   (A1)--V   (B1)--V
+     Eigenvalues --     1.86568   1.94324   2.46971   2.50865   3.29235
+   1 1   H  1S         -0.84001  -0.38827  -0.30714  -0.48425   0.00000
+   2        2S         -0.39058  -0.09139  -0.32899  -0.15539   0.00000
+   3        3PX         0.00000   0.00000   0.00000   0.00000   0.40419
+   4        3PY         0.37339  -0.47886   0.72852   0.74408   0.00000
+   5        3PZ         0.02270  -0.69333  -0.55830  -0.53873   0.00000
+   6 2   O  1S         -0.00133   0.00000   0.00000  -0.05007   0.00000
+   7        2S         -1.59472   0.00000   0.00000   0.76301   0.00000
+   8        3S          3.05475   0.00000   0.00000   0.77692   0.00000
+   9        4PX         0.00000   0.00000   0.00000   0.00000   0.00794
+  10        4PY         0.00000  -0.00344   0.84802   0.00000   0.00000
+  11        4PZ        -0.12317   0.00000   0.00000  -0.67503   0.00000
+  12        5PX         0.00000   0.00000   0.00000   0.00000  -0.31702
+  13        5PY         0.00000   0.90137   0.15151   0.00000   0.00000
+  14        5PZ        -0.96855   0.00000   0.00000  -0.17344   0.00000
+  15        6D 0       -0.11340   0.00000   0.00000  -0.05378   0.00000
+  16        6D+1        0.00000   0.00000   0.00000   0.00000   1.04510
+  17        6D-1        0.00000   0.03018   0.14264   0.00000   0.00000
+  18        6D+2        0.10791   0.00000   0.00000   0.22259   0.00000
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.84001   0.38827   0.30714  -0.48425   0.00000
+  21        2S         -0.39058   0.09139   0.32899  -0.15539   0.00000
+  22        3PX         0.00000   0.00000   0.00000   0.00000   0.40419
+  23        3PY        -0.37339  -0.47886   0.72852  -0.74408   0.00000
+  24        3PZ         0.02270   0.69333   0.55830  -0.53873   0.00000
+                          21        22        23        24
+                        (A2)--V   (A1)--V   (A1)--V   (B2)--V
+     Eigenvalues --     3.34575   3.52032   3.87326   4.15604
+   1 1   H  1S          0.00000  -0.31669  -1.26352   1.11159
+   2        2S          0.00000  -0.03908  -0.19214   0.29097
+   3        3PX        -0.37623   0.00000   0.00000   0.00000
+   4        3PY         0.00000   0.35703   0.62282  -0.61226
+   5        3PZ         0.00000   0.31793  -0.49973   0.49729
+   6 2   O  1S          0.00000  -0.01447  -0.06182   0.00000
+   7        2S          0.00000  -0.15549  -0.15289   0.00000
+   8        3S          0.00000   0.57546   2.29321   0.00000
+   9        4PX         0.00000   0.00000   0.00000   0.00000
+  10        4PY         0.00000   0.00000   0.00000  -0.48554
+  11        4PZ         0.00000  -0.02517  -0.41868   0.00000
+  12        5PX         0.00000   0.00000   0.00000   0.00000
+  13        5PY         0.00000   0.00000   0.00000  -1.15446
+  14        5PZ         0.00000  -0.54861  -0.92743   0.00000
+  15        6D 0        0.00000   1.08916   0.13090   0.00000
+  16        6D+1        0.00000   0.00000   0.00000   0.00000
+  17        6D-1        0.00000   0.00000   0.00000   1.32912
+  18        6D+2        0.00000   0.17380  -1.16185   0.00000
+  19        6D-2        1.06901   0.00000   0.00000   0.00000
+  20 3   H  1S          0.00000  -0.31669  -1.26352  -1.11159
+  21        2S          0.00000  -0.03908  -0.19214  -0.29097
+  22        3PX         0.37623   0.00000   0.00000   0.00000
+  23        3PY         0.00000  -0.35703  -0.62282  -0.61226
+  24        3PZ         0.00000   0.31793  -0.49973  -0.49729
+     Density Matrix:
+                           1         2         3         4         5
+   1 1   H  1S          0.37956
+   2        2S          0.07815   0.01884
+   3        3PX         0.00000   0.00000   0.00197
+   4        3PY        -0.04329  -0.00732   0.00000   0.00596
+   5        3PZ         0.02653   0.00560   0.00000  -0.00259   0.00313
+   6 2   O  1S         -0.05346   0.00219   0.00000   0.01245  -0.01072
+   7        2S          0.11138  -0.00297   0.00000  -0.02375   0.02061
+   8        3S          0.00027  -0.02001   0.00000  -0.00558   0.02082
+   9        4PX         0.00000   0.00000   0.03959   0.00000   0.00000
+  10        4PY         0.32350   0.08684   0.00000  -0.02282   0.03219
+  11        4PZ        -0.25697  -0.04393   0.00000   0.04080   0.00517
+  12        5PX         0.00000   0.00000   0.03108   0.00000   0.00000
+  13        5PY         0.14483   0.03888   0.00000  -0.01022   0.01441
+  14        5PZ        -0.14480  -0.02797   0.00000   0.02210   0.00626
+  15        6D 0        0.00792   0.00142   0.00000  -0.00124  -0.00023
+  16        6D+1        0.00000   0.00000  -0.00115   0.00000   0.00000
+  17        6D-1       -0.01787  -0.00480   0.00000   0.00126  -0.00178
+  18        6D+2       -0.00311  -0.00042   0.00000   0.00053  -0.00006
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.05454  -0.03838   0.00000  -0.01267  -0.01667
+  21        2S         -0.03838  -0.01244   0.00000   0.00090  -0.00599
+  22        3PX         0.00000   0.00000   0.00197   0.00000   0.00000
+  23        3PY         0.01267  -0.00090   0.00000  -0.00380  -0.00045
+  24        3PZ        -0.01667  -0.00599   0.00000   0.00045  -0.00117
+                           6         7         8         9        10
+   6 2   O  1S          2.08528
+   7        2S         -0.17489   0.43618
+   8        3S         -0.20945   0.43364   0.52305
+   9        4PX         0.00000   0.00000   0.00000   0.79614
+  10        4PY         0.00000   0.00000   0.00000   0.00000   0.48215
+  11        4PZ        -0.04710   0.09393   0.32547   0.00000   0.00000
+  12        5PX         0.00000   0.00000   0.00000   0.62500   0.00000
+  13        5PY         0.00000   0.00000   0.00000   0.00000   0.21586
+  14        5PZ        -0.05640   0.12261   0.26740   0.00000   0.00000
+  15        6D 0        0.00204  -0.00431  -0.01174   0.00000   0.00000
+  16        6D+1        0.00000   0.00000   0.00000  -0.02311   0.00000
+  17        6D-1        0.00000   0.00000   0.00000   0.00000  -0.02663
+  18        6D+2        0.00033  -0.00134   0.00096   0.00000   0.00000
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.05346   0.11138   0.00027   0.00000  -0.32350
+  21        2S          0.00219  -0.00297  -0.02001   0.00000  -0.08684
+  22        3PX         0.00000   0.00000   0.00000   0.03959   0.00000
+  23        3PY        -0.01245   0.02375   0.00558   0.00000  -0.02282
+  24        3PZ        -0.01072   0.02061   0.02082   0.00000  -0.03219
+                          11        12        13        14        15
+  11        4PZ         0.60938
+  12        5PX         0.00000   0.49064
+  13        5PY         0.00000   0.00000   0.09664
+  14        5PZ         0.39573   0.00000   0.00000   0.26598
+  15        6D 0       -0.01984   0.00000   0.00000  -0.01306   0.00065
+  16        6D+1        0.00000  -0.01814   0.00000   0.00000   0.00000
+  17        6D-1        0.00000   0.00000  -0.01192   0.00000   0.00000
+  18        6D+2        0.00552   0.00000   0.00000   0.00327  -0.00017
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.25697   0.00000  -0.14483  -0.14480   0.00792
+  21        2S         -0.04393   0.00000  -0.03888  -0.02797   0.00142
+  22        3PX         0.00000   0.03108   0.00000   0.00000   0.00000
+  23        3PY        -0.04080   0.00000  -0.01022  -0.02210   0.00124
+  24        3PZ         0.00517   0.00000  -0.01441   0.00626  -0.00023
+                          16        17        18        19        20
+  16        6D+1        0.00067
+  17        6D-1        0.00000   0.00147
+  18        6D+2        0.00000   0.00000   0.00006
+  19        6D-2        0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S          0.00000   0.01787  -0.00311   0.00000   0.37956
+  21        2S          0.00000   0.00480  -0.00042   0.00000   0.07815
+  22        3PX        -0.00115   0.00000   0.00000   0.00000   0.00000
+  23        3PY         0.00000   0.00126  -0.00053   0.00000   0.04329
+  24        3PZ         0.00000   0.00178  -0.00006   0.00000   0.02653
+                          21        22        23        24
+  21        2S          0.01884
+  22        3PX         0.00000   0.00197
+  23        3PY         0.00732   0.00000   0.00596
+  24        3PZ         0.00560   0.00000   0.00259   0.00313
+    Full Mulliken population analysis:
+                           1         2         3         4         5
+   1 1   H  1S          0.37956
+   2        2S          0.05352   0.01884
+   3        3PX         0.00000   0.00000   0.00197
+   4        3PY         0.00000   0.00000   0.00000   0.00596
+   5        3PZ         0.00000   0.00000   0.00000   0.00000   0.00313
+   6 2   O  1S         -0.00272   0.00014   0.00000  -0.00106  -0.00071
+   7        2S          0.03388  -0.00106   0.00000   0.00859   0.00577
+   8        3S          0.00013  -0.01302   0.00000   0.00173   0.00501
+   9        4PX         0.00000   0.00000   0.00793   0.00000   0.00000
+  10        4PY         0.07296   0.00727   0.00000   0.00370   0.00904
+  11        4PZ         0.04491   0.00285   0.00000   0.01146  -0.00009
+  12        5PX         0.00000   0.00000   0.01229   0.00000   0.00000
+  13        5PY         0.07135   0.01200   0.00000  -0.00079   0.00355
+  14        5PZ         0.05528   0.00669   0.00000   0.00545   0.00128
+  15        6D 0        0.00012   0.00000   0.00000   0.00022   0.00005
+  16        6D+1        0.00000   0.00000   0.00023   0.00000   0.00000
+  17        6D-1        0.00348   0.00010   0.00000   0.00020   0.00004
+  18        6D+2        0.00039   0.00001   0.00000  -0.00001   0.00001
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.00681  -0.01195   0.00000   0.00209   0.00000
+  21        2S         -0.01195  -0.00761   0.00000  -0.00016   0.00000
+  22        3PX         0.00000   0.00000   0.00011   0.00000   0.00000
+  23        3PY         0.00209  -0.00016   0.00000   0.00099   0.00000
+  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.00006
+                           6         7         8         9        10
+   6 2   O  1S          2.08528
+   7        2S         -0.03938   0.43618
+   8        3S         -0.03850   0.34354   0.52305
+   9        4PX         0.00000   0.00000   0.00000   0.79614
+  10        4PY         0.00000   0.00000   0.00000   0.00000   0.48215
+  11        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        5PX         0.00000   0.00000   0.00000   0.31329   0.00000
+  13        5PY         0.00000   0.00000   0.00000   0.00000   0.10820
+  14        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        6D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  16        6D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  17        6D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  18        6D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S         -0.00272   0.03388   0.00013   0.00000   0.07296
+  21        2S          0.00014  -0.00106  -0.01302   0.00000   0.00727
+  22        3PX         0.00000   0.00000   0.00000   0.00793   0.00000
+  23        3PY        -0.00106   0.00859   0.00173   0.00000   0.00370
+  24        3PZ        -0.00071   0.00577   0.00501   0.00000   0.00904
+                          11        12        13        14        15
+  11        4PZ         0.60938
+  12        5PX         0.00000   0.49064
+  13        5PY         0.00000   0.00000   0.09664
+  14        5PZ         0.19837   0.00000   0.00000   0.26598
+  15        6D 0        0.00000   0.00000   0.00000   0.00000   0.00065
+  16        6D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  17        6D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  18        6D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  19        6D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S          0.04491   0.00000   0.07135   0.05528   0.00012
+  21        2S          0.00285   0.00000   0.01200   0.00669   0.00000
+  22        3PX         0.00000   0.01229   0.00000   0.00000   0.00000
+  23        3PY         0.01146   0.00000  -0.00079   0.00545   0.00022
+  24        3PZ        -0.00009   0.00000   0.00355   0.00128   0.00005
+                          16        17        18        19        20
+  16        6D+1        0.00067
+  17        6D-1        0.00000   0.00147
+  18        6D+2        0.00000   0.00000   0.00006
+  19        6D-2        0.00000   0.00000   0.00000   0.00000
+  20 3   H  1S          0.00000   0.00348   0.00039   0.00000   0.37956
+  21        2S          0.00000   0.00010   0.00001   0.00000   0.05352
+  22        3PX         0.00023   0.00000   0.00000   0.00000   0.00000
+  23        3PY         0.00000   0.00020  -0.00001   0.00000   0.00000
+  24        3PZ         0.00000   0.00004   0.00001   0.00000   0.00000
+                          21        22        23        24
+  21        2S          0.01884
+  22        3PX         0.00000   0.00197
+  23        3PY         0.00000   0.00000   0.00596
+  24        3PZ         0.00000   0.00000   0.00000   0.00313
+     Gross orbital populations:
+                           1
+   1 1   H  1S          0.69619
+   2        2S          0.06760
+   3        3PX         0.02253
+   4        3PY         0.03835
+   5        3PZ         0.02702
+   6 2   O  1S          1.99870
+   7        2S          0.83469
+   8        3S          0.81580
+   9        4PX         1.12530
+  10        4PY         0.77630
+  11        4PZ         0.92601
+  12        5PX         0.82852
+  13        5PY         0.37705
+  14        5PZ         0.60175
+  15        6D 0        0.00141
+  16        6D+1        0.00113
+  17        6D-1        0.00912
+  18        6D+2        0.00085
+  19        6D-2        0.00000
+  20 3   H  1S          0.69619
+  21        2S          0.06760
+  22        3PX         0.02253
+  23        3PY         0.03835
+  24        3PZ         0.02702
+          Condensed to atoms (all electrons):
+               1          2          3
+     1  H    0.516491   0.368645  -0.033447
+     2  O    0.368645   7.559331   0.368645
+     3  H   -0.033447   0.368645   0.516491
+ Mulliken charges:
+               1
+     1  H    0.148311
+     2  O   -0.296621
+     3  H    0.148311
+ Sum of Mulliken charges =   0.00000
+ Mulliken charges with hydrogens summed into heavy atoms:
+               1
+     2  O    0.000000
+ Electronic spatial extent (au):  <R**2>=             18.6306
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=             -2.0504  Tot=              2.0504
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -7.0170   YY=             -4.1394   ZZ=             -5.8813
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -1.3377   YY=              1.5398   ZZ=             -0.2021
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.2054  XYY=              0.0000
+  XXY=              0.0000  XXZ=             -0.3034  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=             -1.2707  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=             -4.8304 YYYY=             -5.4619 ZZZZ=             -5.7829 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -2.0030 XXZZ=             -1.8252 YYZZ=             -1.5165
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 9.263662538697D+00 E-N=-1.992894401430D+02  KE= 7.601675874489D+01
+ Symmetry A1   KE= 6.796065821176D+01
+ Symmetry A2   KE= 2.830900309443D-35
+ Symmetry B1   KE= 4.555880950352D+00
+ Symmetry B2   KE= 3.500219582782D+00
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1)--O         -20.549199         29.200169
+   2         (A1)--O          -1.340404          2.611477
+   3         (B2)--O          -0.703024          1.750110
+   4         (A1)--O          -0.568024          2.168683
+   5         (B1)--O          -0.493693          2.277940
+   6         (A1)--V           0.186746          0.769854
+   7         (B2)--V           0.257291          0.751015
+   8         (B2)--V           0.794278          1.917220
+   9         (A1)--V           0.861426          2.258716
+  10         (A1)--V           1.163048          2.989486
+  11         (B1)--V           1.200386          3.667758
+  12         (B2)--V           1.252967          2.845942
+  13         (A1)--V           1.442943          2.225860
+  14         (A2)--V           1.478361          1.966785
+  15         (B1)--V           1.675760          2.128393
+  16         (A1)--V           1.865681          3.518334
+  17         (B2)--V           1.943242          2.337567
+  18         (B2)--V           2.469713          4.302650
+  19         (A1)--V           2.508646          4.514523
+  20         (B1)--V           3.292350          4.420288
+  21         (A2)--V           3.345753          4.501105
+  22         (A1)--V           3.520320          4.698046
+  23         (A1)--V           3.873260          5.467765
+  24         (B2)--V           4.156040          5.820990
+ Total kinetic energy from orbitals= 7.601675874489D+01
+ 1\1\GINC-LPQLX139\SP\RHF\CC-pVDZ\H2O1\SCEMAMA\04-Jan-2016\0\\# cc-pvdz
+  gfprint pop=full\\Water\\0,1\H,0,0.751,0.194,0.\O,0,0.,-0.388,0.\H,0,
+ -0.751,0.194,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0270219\RM
+ SD=3.738e-09\Dipole=0.,0.8066933,0.\Quadrupole=1.1448392,-0.1502634,-0
+ .9945758,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@
+
+
+ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.
+ Job cpu time:       0 days  0 hours  0 minutes  0.5 seconds.
+ File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 09 at Mon Jan  4 23:00:03 2016.

test/input/h2o.xyz

@@ -0,0 +1,6 @@
+3
+XYZ file: coordinates in Angstrom
+H          0.7510000000          0.1940000000          0.0000000000
+O          0.0000000000         -0.3880000000          0.0000000000
+H         -0.7510000000          0.1940000000          0.0000000000
+