Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq

configure

@@ -292,6 +292,9 @@ EOF
                 # Special commands for Travis CI
                 chmod +x "${QP_ROOT}"/external/opam_installer.sh
                 rm --force ${QP_ROOT}/bin/opam
+                if [[ -n ${NO_CACHE} ]] ; then
+                        rm -rf ${HOME}/.opam
+                fi
                 export OPAMROOT=${HOME}/.opam
                 cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup 
 ${QP_ROOT}/bin
@@ -301,9 +304,9 @@ ${QP_ROOT}/bin
 EOF
 
                 rm ${QP_ROOT}/external/opam_installer.sh
-                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-
+#
-                opam switch create ocaml-base-compiler.4.07.1
+#                opam switch create ocaml-base-compiler.4.07.1
                 opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
 
                 eval $(opam env)
@@ -312,18 +315,19 @@ EOF
             else
                 # Conventional commands
                 execute << EOF
-                  chmod +x "\${QP_ROOT}"/external/opam_installer.sh
+                  chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                  "\${QP_ROOT}"/external/opam_installer.sh --no-backup 
+                  "${QP_ROOT}"/external/opam_installer.sh --no-backup 
 EOF
                 execute << EOF
-                  rm --force \${QP_ROOT}/bin/opam
+                  rm --force ${QP_ROOT}/bin/opam
-                  export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
+                  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
-                  echo \${QP_ROOT}/bin \
+                  echo ${QP_ROOT}/bin \
-                  | sh \${QP_ROOT}/external/opam_installer.sh 
+                  | sh ${QP_ROOT}/external/opam_installer.sh 
 EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
-                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
+#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-                opam switch create ocaml-base-compiler.4.07.1     || exit 1
+#                opam switch create ocaml-base-compiler.4.07.1     || exit 1
+
                 opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
                 eval $(opam env)
 EOF

docs/source/research.bib

@@ -1,6 +1,6 @@
 %%% ARXIV TO BE UPDATED %%%
 @article{Giner2019Jul,
-        author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}ois},
+        author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
         title = {{Chemically Accurate Excitation Energies With Small Basis Sets}},
         journal = {arXiv},
         year = {2019},
@@ -9,24 +9,28 @@
         url = {https://arxiv.org/abs/1907.01245}
 }
 
-@article{Dash2019May,
+
-        author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
+@article{Burton_2019,
-        title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},
+        doi = {10.1021/acs.jctc.9b00441},
-        journal = {arXiv},
+        url = {https://doi.org/10.1021%2Facs.jctc.9b00441},
-        year = {2019},
+        year = 2019,
-        month = {May},
+        month = {aug},
-        eprint = {1905.06737},
+        publisher = {American Chemical Society ({ACS})},
-        url = {https://arxiv.org/abs/1905.06737}
+        author = {Hugh G. A. Burton and Alex J.W. Thom},
+        title = {A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction},
+        journal = {Journal of Chemical Theory and Computation}
 }
 
-@article{Burton2019May,
+
-        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
+@article{Dash_2019,
-        title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
+        doi = {10.1021/acs.jctc.9b00476},
-        journal = {arXiv},
+        url = {https://doi.org/10.1021%2Facs.jctc.9b00476},
-        year = {2019},
+        year = 2019,
-        month = {May},
+        month = {aug},
-        eprint = {1905.02626},
+        publisher = {American Chemical Society ({ACS})},
-        url = {https://arxiv.org/abs/1905.02626}
+        author = {Monika Dash and Jonas Feldt and Saverio Moroni and Anthony Scemama and Claudia Filippi},
+        title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
+        journal = {Journal of Chemical Theory and Computation}
 }
 
 
@@ -43,6 +47,19 @@
         pages = {084103},
         author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
         title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
+}
+
+@article{Caffarel_2019,
+        doi = {10.1063/1.5114703},
+        url = {https://doi.org/10.1063%2F1.5114703},
+        year = 2019,
+        month = {aug},
+        publisher = {{AIP} Publishing},
+        volume = {151},
+        number = {6},
+        pages = {064101},
+        author = {Michel Caffarel},
+        title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
         journal = {The Journal of Chemical Physics}
 }
 

ocaml/Makefile

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

ocaml/qp_tunnel.ml

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

ocaml/qptypes_generator.ml

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

src/cipsi/run_pt2_slave.irp.f

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