Fixed selection CASSD slave

plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f

@@ -1,11 +1,12 @@
-program selection_slave
+program prog_selection_slave
   implicit none
   BEGIN_DOC
 ! Helper program to compute the PT2 in distributed mode.
   END_DOC
 
   read_wf = .False.
-  SOFT_TOUCH read_wf
+  distributed_davidson = .False.
+  SOFT_TOUCH read_wf distributed_davidson
   call provide_everything
   call switch_qp_run_to_master
   call run_wf
@@ -23,19 +24,21 @@ subroutine run_wf
   integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   double precision :: energy(N_states)
-  character*(64) :: states(1)
+  character*(64) :: states(4)
   integer :: rc, i
   
   call provide_everything
   
   zmq_context = f77_zmq_ctx_new ()
   states(1) = 'selection'
+  states(2) = 'davidson'
+  states(3) = 'pt2'
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
 
   do
 
-    call wait_for_states(states,zmq_state,1)
+    call wait_for_states(states,zmq_state,3)
 
     if(trim(zmq_state) == 'Stopped') then
 
@@ -51,43 +54,40 @@ subroutine run_wf
   
       !$OMP PARALLEL PRIVATE(i)
       i = omp_get_thread_num()
-      call selection_slave_tcp(i, energy)
+      call run_selection_slave(0, i, energy)
       !$OMP END PARALLEL
       print *,  'Selection done'
 
+    else if (trim(zmq_state) == 'davidson') then
+
+      ! Davidson
+      ! --------
+
+      print *,  'Davidson'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+      call omp_set_nested(.True.)
+      call davidson_slave_tcp(0)
+      call omp_set_nested(.False.)
+      print *,  'Davidson done'
+
+    else if (trim(zmq_state) == 'pt2') then
+
+      ! PT2
+      ! ---
+
+      print *,  'PT2'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call run_selection_slave(0, i, energy)
+      !$OMP END PARALLEL
+      print *,  'PT2 done'
+
     endif
 
   end do
 end
 
-subroutine update_energy(energy)
-  implicit none
-  double precision, intent(in) :: energy(N_states)
-  BEGIN_DOC
-! Update energy when it is received from ZMQ
-  END_DOC
-  integer :: j,k
-  do j=1,N_states
-    do k=1,N_det
-      CI_eigenvectors(k,j) = psi_coef(k,j)
-    enddo
-  enddo
-  call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
-  if (.True.) then
-    do k=1,N_states
-      ci_electronic_energy(k) = energy(k)
-    enddo
-    TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
-  endif
 
-  call write_double(6,ci_energy,'Energy')
-end
-
-subroutine selection_slave_tcp(i,energy)
-  implicit none
-  double precision, intent(in) :: energy(N_states)
-  integer, intent(in)            :: i
-
-  call run_selection_slave(0,i,energy)
-end
 

plugins/Generators_CAS/generators.irp.f

@@ -14,9 +14,9 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
       good = .True.
       do k=1,N_int
         good = good .and. (                                          &
-            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) ==         &
+            iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) ==         &
             iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
-            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) ==         &
+            iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) ==         &
             iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
       enddo
       if (good) then
@@ -46,9 +46,9 @@ END_PROVIDER
       good = .True.
       do k=1,N_int
         good = good .and. (                                         &
-            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) ==         &
+            iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) ==         &
             iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. (   &
-            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) ==         &
+            iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) ==         &
             iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
       enddo
       if (good) then
@@ -58,8 +58,8 @@ END_PROVIDER
     if (good) then
       m = m+1
       do k=1,N_int
-        psi_det_generators(k,1,m) = psi_det(k,1,i)
+        psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
-        psi_det_generators(k,2,m) = psi_det(k,2,i)
+        psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
       enddo
       psi_coef_generators(m,:) = psi_coef(m,:)
     endif

plugins/Selectors_CASSD/selectors.irp.f

@@ -61,7 +61,10 @@ END_PROVIDER
     endif
   enddo
   if (N_det /= m) then
-    print *,  N_det, m
+    print *,  'N_det = ', N_det
+    print *,  'm     = ', m
+    print *,  'N_det_generators = ', N_det_generators
+    print *,  'psi_det_size = ', psi_det_size
     stop 'N_det /= m'
   endif
 END_PROVIDER

plugins/Selectors_CASSD/zmq.irp.f

@@ -84,23 +84,24 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
   N_states = N_states_read
   N_det    = N_det_read
   psi_det_size = psi_det_size_read
+  TOUCH psi_det_size N_det N_states
 
-  rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)
   if (rc /= N_int*2*N_det*bit_kind) then
     print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
     stop 'error'
   endif
 
-  rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
   if (rc /= psi_det_size*N_states*8) then
     print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
     stop 'error'
   endif
-  TOUCH psi_det_size N_det N_states psi_det psi_coef
+  TOUCH psi_det psi_coef
 
   rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
   if (rc /= size_energy*8) then
-    print *, 'f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
+    print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
     stop 'error'
   endif