Introduced PT2stoch

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -104,8 +104,9 @@ program fci_zmq
     E_CI_before(1:N_states) = CI_energy(1:N_states)
     double precision :: relative_error
     relative_error=1.d-3
-    !call ZMQ_pt2(pt2,relative_error)
+    pt2 = 0.d0
-    call ZMQ_selection(0, pt2)! pour non-stochastic
+    call ZMQ_pt2(pt2,relative_error)
+    !call ZMQ_selection(0, pt2)! pour non-stochastic
     print *,  'Final step'
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states

plugins/Full_CI_ZMQ/pt2_stoch.irp.f

@@ -25,6 +25,7 @@ subroutine run
     SOFT_TOUCH pt2_e0_denominator read_wf
   endif
   allocate (pt2(N_states))
+  pt2 = 0.d0
   
   threshold_selectors = 1.d0
   threshold_generators = 1d0 

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -46,7 +46,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
   
   pt2_detail = 0d0
   time0 = omp_get_wtime()
-  print *, "grep - time - avg - err - n_combs"
+  print *, "time - avg - err - n_combs"
   generator_per_task = 1
   do while(.true.)
     
@@ -270,13 +270,14 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
       avg = E0 + (sumabove(tooth) / Nabove(tooth))
       eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
       time = omp_get_wtime()
-      print "(A, 4(E20.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
+      print "(3(E22.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
       if (dabs(eqt/avg) < relative_error) then
         pt2(1) = avg
         exit pullLoop
       endif
     end if
   end do pullLoop
+  print "(3(E22.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
 
 
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
@@ -422,7 +423,6 @@ subroutine get_filling_teeth(computed, tbc)
         tbc(k) = j
         k=k+1
         computed(j) = .true.
-!        print  *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1)
       end if
     end do
     tbc(0) = k-1

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -32,6 +32,7 @@ subroutine run_wf
   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()
   force_update = .True.
@@ -54,7 +55,7 @@ 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'
 
@@ -72,17 +73,24 @@ subroutine run_wf
       !$OMP END PARALLEL
       print *,  'Davidson done'
 
+    else if (trim(zmq_state) == 'pt2') then
+
+      ! Selection
+      ! ---------
+
+      print *,  'PT2'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call run_pt2_slave(0,i,energy)
+      !$OMP END PARALLEL
+      print *,  'PT2 done'
+
     endif
 
   end do
 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