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plugins/Full_CI_ZMQ/dump_fci_iterations_value.irp.f

@@ -65,26 +65,40 @@ subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
      energy_list(:,N_iterations) = energy(:)
      pt2_list(:,N_iterations) = pt2(:) 
 
-    print *,  'Extrapolation'
+    if (N_iterations > 2) then
-    print *,  '============='
-
-    do i=1,N_states
-      call extrapolate_data(N_iterations, energy_list(i,1:N_iterations), pt2_list(i,1:N_iterations), extrapolated_energy(1:N_iterations,i))
-    enddo
- 
-    do i=1,N_states
-      print *,  'State ', i
-      print *,  '------------------'
       print *,  ''
-      write(*,*)  '=========== ', '==================='
+      print *,  'Extrapolated energies'
-      write(*,*)  'minimum PT2 ', 'Extrapolated energy'
+      print *,  '====================='
-      write(*,*)  '=========== ', '==================='
+
-      do k=2,min(N_iterations,8)
+      do i=1, min(N_states,N_det)
-        write(*,'(F11.4,2X,F18.8)') pt2_list(i,N_iterations+1-k), extrapolated_energy(k,i)
+        call extrapolate_data(N_iterations, energy_list(i,1:N_iterations), pt2_list(i,1:N_iterations), extrapolated_energy(1:N_iterations,i))
       enddo
-      write(*,*)  '=========== ', '==================='
+  
-    enddo
+      do i=1, min(N_states,N_det)
- 
+        print *,  ''
+        print *,  'State ', i, ' : ', extrapolated_energy(min(N_iterations,3),i)
+        print *,  '------------------'
+        print *,  ''
+        write(*,*)  '=========== ', '==================='
+        write(*,*)  'minimum PT2 ', 'Extrapolated energy'
+        write(*,*)  '=========== ', '==================='
+        do k=2,min(N_iterations,8)
+          write(*,'(F11.4,2X,F18.8)') pt2_list(i,N_iterations+1-k), extrapolated_energy(k,i)
+        enddo
+        write(*,*)  '=========== ', '==================='
+      enddo
+
+      print *,  ''
+      if(N_states.gt.1)then
+        print *, 'Extrapolated Energy differences (au | eV)'
+        do i=2, min(N_states,N_det)
+          print*,'Delta E = ', extrapolated_energy(3,i) - extrapolated_energy(3,1), &
+              (extrapolated_energy(3,i) - extrapolated_energy(3,1) ) * 27.211396641308d0
+        enddo
+        print *,  ''
+      endif
+    endif
+  
 
     ! Reset the iteration number 
     call ezfio_set_full_ci_zmq_n_iter(N_iterations)

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -14,7 +14,7 @@ program fci_zmq
   relative_error=PT2_relative_error
   absolute_error=PT2_absolute_error
 
-  pt2 = -huge(1.d0)
+  pt2 = -huge(1.e0)
   threshold_davidson_in = threshold_davidson
   threshold_davidson = threshold_davidson_in * 100.d0
   SOFT_TOUCH threshold_davidson
@@ -40,12 +40,9 @@ program fci_zmq
     print *,  'N_states = ', N_states
     do k=1,N_states
       print*,'State ',k
-      print *,  'PT2      = ', pt2(k)
       print *,  'E        = ', CI_energy(k)
-      print *,  'E+PT2    = ', CI_energy(k) + pt2(k)
       print *,  '-----'
     enddo
-    call dump_fci_iterations_value(N_det,CI_energy,pt2) ! This call automatically appends data
   endif
   
   
@@ -89,12 +86,11 @@ program fci_zmq
       correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
 
 
-
       print *,  'N_det             = ', N_det
       print *,  'N_states          = ', N_states
       print*,   'correlation_ratio = ', correlation_energy_ratio
 
-      do k=1, N_states
+      do k=1, min(N_states,N_det)
         print*,'State ',k
         print *,  'PT2             = ', pt2(k)
         print *,  'E               = ', CI_energy(k)
@@ -103,17 +99,16 @@ program fci_zmq
 
       print *,  '-----'
       if(N_states.gt.1)then
-        print*,'Variational Energy difference (au | eV)'
+        print *, 'Variational Energy difference (au | eV)'
-        do i = 2, N_states
+        do i=2, min(N_states,N_det)
           print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
-            (CI_energy(i) - CI_energy(1)) * 27.2107362681d0
+            (CI_energy(i) - CI_energy(1)) * 27.211396641308d0
         enddo
-      endif
+        print *,  '-----'
-      if(N_states.gt.1)then
+        print*, 'Variational + perturbative Energy difference (au | eV)'
-        print*,'Variational + perturbative Energy difference (au | eV)'
+        do i=2, min(N_states,N_det)
-        do i = 2, N_states
           print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
-            (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.2107362681d0
+            (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0
         enddo
       endif
       call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
@@ -162,7 +157,7 @@ program fci_zmq
   print *,  'N_states          = ', N_states
   print*,   'correlation_ratio = ', correlation_energy_ratio
 
-  do k=1, N_states
+  do k=1, min(N_states,N_det)
     print*,'State ',k
     print *,  'PT2             = ', pt2(k)
     print *,  'E               = ', CI_energy(k)
@@ -174,4 +169,5 @@ program fci_zmq
 
 
 
+
 end

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -28,9 +28,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
   double precision               :: time
   double precision               :: w(N_states)
   
-  if (N_det < 10) then
+  if (N_det < max(10,N_states)) then
+    pt2=0.d0
     call ZMQ_selection(0, pt2)
-    return
+    error(:) = 0.d0
   else
     
     do pt2_stoch_istate=1,N_states
@@ -120,6 +121,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
     call update_psi_average_norm_contrib(w)
     SOFT_TOUCH psi_average_norm_contrib
   endif
+  do i=N_det+1,N_states
+    pt2(i) = 0.d0
+  enddo
 
 end subroutine
 

plugins/Full_CI_ZMQ/zmq_selection.irp.f

@@ -55,6 +55,9 @@ subroutine ZMQ_selection(N_in, pt2)
   endif
   !$OMP END PARALLEL
   call end_parallel_job(zmq_to_qp_run_socket, 'selection')
+  do i=N_det+1,N_states
+    pt2(i) = 0.d0
+  enddo
   if (N_in > 0) then
     call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) 
     call copy_H_apply_buffer_to_wf()

src/Determinants/H_apply.irp.f

@@ -303,7 +303,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
   enddo
   do j=1,N_states
     do i=1,N_selected
-      H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 1.e-8
+      H_apply_buffer(iproc)%coef(i+H_apply_buffer(iproc)%N_det,j) = 0.d0
     enddo
   enddo
   H_apply_buffer(iproc)%N_det = new_size