Merge branch 'master' of github.com:scemama/qmcchem

ocaml/Qmcchem_config.ml

@@ -83,7 +83,7 @@ let hostname = lazy (
   try
     Unix.gethostname ()
   with
-  | _ -> "localhost"
+  | _ -> "127.0.0.1"
 )
 
 

ocaml/Qmcchem_dataserver.ml

@@ -100,7 +100,7 @@ let run ?(daemon=true) ezfio_filename =
             ZMQ.Socket.bind socket address;
             accu
           with
-          | _ -> false;
+          | _ -> false
         in
         ZMQ.Socket.close socket; 
         result

ocaml/Qmcchem_run.ml

@@ -12,13 +12,16 @@ let full_run ?(start_dataserver=true) ezfio_filename  =
 
 
   (* Create the node file *)
+  (*
+  let () =
     let server_file = 
       Filename.concat ezfio_filename "nodefile"
     in
     Out_channel.with_file server_file ~f:(fun out_channel ->
       Launcher.create_nodefile ()
       |> Out_channel.output_string out_channel 
-  ) ;
+    ) 
+  *)
   
 
   (* Get the configuration of executables *)
@@ -32,7 +35,7 @@ let full_run ?(start_dataserver=true) ezfio_filename  =
   if (start_dataserver) then
     begin
       (* Reset socket address in EZFIO *)
-      Ezfio.set_simulation_http_server "tcp://localhost:65534";
+      Ezfio.set_simulation_http_server "tcp://127.0.0.1:65534";
 
 
       (* Start the data server *)
@@ -64,7 +67,7 @@ let full_run ?(start_dataserver=true) ezfio_filename  =
            ZMQ.Socket.send socket (Message.(to_string Test));
            ZMQ.Socket.recv socket
          ) with
-       | Unix.Unix_error _ ->
+       | Unix.Unix_error (_,_,_) ->
            begin
              ZMQ.Socket.set_linger_period socket 1 ;
              ZMQ.Socket.close socket;

src/det.irp.f

@@ -1467,30 +1467,6 @@ END_PROVIDER
   
 END_PROVIDER
 
- BEGIN_PROVIDER [ double precision, single_det_value ]
-&BEGIN_PROVIDER [ double precision, single_det_grad, (elec_num_8,3) ]
-&BEGIN_PROVIDER [ double precision, single_det_lapl, (elec_num) ]
-  BEGIN_DOC
-  ! Value of a single determinant wave function from the 1st determinant
-  END_DOC
-  det_i = 1
-  det_j = 1
-  integer                        :: i
-  single_det_value = det_alpha_value_curr * det_beta_value_curr
-  do i=1,elec_alpha_num
-    single_det_grad(i,1)  = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr
-    single_det_grad(i,2)  = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr
-    single_det_grad(i,3)  = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr
-    single_det_lapl(i)    = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr
-  enddo
-  do i=elec_alpha_num+1,elec_num
-    single_det_grad(i,1)  = det_alpha_value_curr * det_beta_grad_lapl_curr(1,i)
-    single_det_grad(i,2)  = det_alpha_value_curr * det_beta_grad_lapl_curr(2,i)
-    single_det_grad(i,3)  = det_alpha_value_curr * det_beta_grad_lapl_curr(3,i)
-    single_det_lapl(i)    = det_alpha_value_curr * det_beta_grad_lapl_curr(4,i)
-  enddo
-END_PROVIDER
-
 
  BEGIN_PROVIDER [ double precision, psidet_value ]
 &BEGIN_PROVIDER [ double precision, psidet_inv ]
@@ -1609,62 +1585,26 @@ END_PROVIDER
   ! Gradients
   ! ---------
 
+  call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0,                &
+      det_alpha_grad_lapl,                                           &
+      size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2),       &
+      CDb, 1, 0.d0, psidet_grad_lapl, 1)
+  if (elec_beta_num /= 0) then
+    call dgemv('N',elec_beta_num*4,det_beta_num,1.d0,                  &
+        det_beta_grad_lapl(1,elec_alpha_num+1,1),                      &
+        size(det_beta_grad_lapl,1)*size(det_beta_grad_lapl,2),         &
+        DaC, 1, 0.d0, psidet_grad_lapl(1,elec_alpha_num+1), 1)
+  endif
+  
   if (do_pseudo) then
-    do j=1,elec_num
+    call dgemv('N',elec_alpha_num,det_alpha_num,psidet_inv,          &
-      psidet_grad_lapl(1:4,j) = 0.d0
+        det_alpha_pseudo, size(det_alpha_pseudo,1),                  &
-      pseudo_non_local(j) = 0.d0
+        CDb, 1, 0.d0, pseudo_non_local, 1)
-    enddo
+    if (elec_beta_num /= 0) then
-    
+      call dgemv('N',elec_beta_num,det_beta_num,psidet_inv,            &
-    do i=1,det_alpha_num
+          det_beta_pseudo, size(det_beta_pseudo,1),                    &
-      do j=1,elec_alpha_num
+          DaC, 1, 0.d0, pseudo_non_local(elec_alpha_num+1), 1)
-        !DIR$ VECTOR ALIGNED
+    endif
-        do k=1,4
-          psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
-        enddo
-        pseudo_non_local(j) = pseudo_non_local(j) + det_alpha_pseudo(j,i)*CDb(i)
-      enddo
-    enddo
-    
-    do i=1,det_beta_num
-      do j=elec_alpha_num+1,elec_num
-        !DIR$ VECTOR ALIGNED
-        do k=1,4
-          psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
-        enddo
-        pseudo_non_local(j) = pseudo_non_local(j) + det_beta_pseudo(j,i)*DaC(i)
-      enddo
-    enddo
-
-    !DIR$ VECTOR ALIGNED
-    do j=1,elec_num
-      pseudo_non_local(j) = pseudo_non_local(j) * psidet_inv
-    enddo
-
-  else
-
-    !DIR$ VECTOR ALIGNED
-    do j=1,elec_num
-      psidet_grad_lapl(1:4,j) = 0.d0
-    enddo
-    
-    do i=1,det_alpha_num
-      do j=1,elec_alpha_num
-        !DIR$ VECTOR ALIGNED
-        do k=1,4
-          psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
-        enddo
-      enddo
-    enddo
-    
-    do i=1,det_beta_num
-      do j=elec_alpha_num+1,elec_num
-        !DIR$ VECTOR ALIGNED
-        do k=1,4
-          psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
-        enddo
-      enddo
-    enddo
-
   endif
 
 END_PROVIDER
@@ -1748,7 +1688,7 @@ BEGIN_PROVIDER  [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
 !      imo  = mo_list_alpha_curr(j)
 !      do i=1,elec_alpha_num
 !        do k=1,4
-!          det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl(k,i,imo)*slater_matrix_alpha_inv_det(i,j) 
+!          det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl_alpha(k,i,imo)*slater_matrix_alpha_inv_det(i,j) 
 !        enddo
 !      enddo
 !    enddo
@@ -1905,3 +1845,27 @@ BEGIN_PROVIDER  [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
 END_PROVIDER
 
 
+ BEGIN_PROVIDER [ double precision, single_det_value ]
+&BEGIN_PROVIDER [ double precision, single_det_grad, (elec_num_8,3) ]
+&BEGIN_PROVIDER [ double precision, single_det_lapl, (elec_num) ]
+  BEGIN_DOC
+  ! Value of a single determinant wave function from the 1st determinant
+  END_DOC
+  det_i = 1
+  det_j = 1
+  integer                        :: i
+  single_det_value = det_alpha_value_curr * det_beta_value_curr
+  do i=1,elec_alpha_num
+    single_det_grad(i,1)  = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr
+    single_det_grad(i,2)  = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr
+    single_det_grad(i,3)  = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr
+    single_det_lapl(i)    = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr
+  enddo
+  do i=elec_alpha_num+1,elec_num
+    single_det_grad(i,1)  = det_alpha_value_curr * det_beta_grad_lapl_curr(1,i)
+    single_det_grad(i,2)  = det_alpha_value_curr * det_beta_grad_lapl_curr(2,i)
+    single_det_grad(i,3)  = det_alpha_value_curr * det_beta_grad_lapl_curr(3,i)
+    single_det_lapl(i)    = det_alpha_value_curr * det_beta_grad_lapl_curr(4,i)
+  enddo
+END_PROVIDER
+