Final print

plugins/Full_CI_ZMQ/dump_fci_iterations_value.irp.f

@@ -66,37 +66,42 @@ subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
      pt2_list(:,N_iterations) = pt2(:) 
 
     if (N_iterations > 2) then
-      print *,  ''
+      write(*,'(A)') ''
-      print *,  'Extrapolated energies'
+      write(*,'(A)') 'Extrapolated energies'
-      print *,  '====================='
+      write(*,'(A)') '------------------------'
+      write(*,'(A)') ''
       
       do i=1, min(N_states,N_det)
         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, min(N_states,N_det)
       print *,  ''
-        print *,  'State ', i, ' : ', extrapolated_energy(min(N_iterations,3),i)
+      print *,  'State ', 1
-        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)
+        write(*,'(F11.4,2X,F18.8)') pt2_list(1,N_iterations+1-k), extrapolated_energy(k,1)
       enddo
       write(*,*)  '=========== ', '==================='
+
+      do i=2, min(N_states,N_det)
+        print *,  ''
+        print *,  'State ', i
+        print *,  ''
+        write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
+        write(*,*)  'minimum PT2 ', 'Extrapolated energy ', '  Excitation (a.u)  ', '  Excitation (eV)  '
+        write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
+        do k=2,min(N_iterations,8)
+          write(*,'(F11.4,X,3(X,F18.8))') pt2_list(i,N_iterations+1-k), extrapolated_energy(k,i), &
+              extrapolated_energy(k,i) - extrapolated_energy(k,1), &
+              (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
+        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
   
 

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -11,6 +11,8 @@ program fci_zmq
   double precision               :: hf_energy_ref
   logical                        :: has
   double precision :: relative_error, absolute_error
+  integer :: N_states_p
+
   relative_error=PT2_relative_error
   absolute_error=PT2_absolute_error
 
@@ -36,17 +38,9 @@ program fci_zmq
     soft_touch N_det psi_det psi_coef
     call diagonalize_CI
     call save_wavefunction
-    print *,  'N_det    = ', N_det
+    N_states_p = min(N_det,N_states)
-    print *,  'N_states = ', N_states
-    do k=1,N_states
-      print*,'State ',k
-      print *,  'E        = ', CI_energy(k)
-      print *,  '-----'
-    enddo
   endif
   
-  
-  print*,'Beginning the selection ...'
   n_det_before = 0
 
   character*(8) :: pt2_string
@@ -64,6 +58,7 @@ program fci_zmq
           (maxval(abs(pt2(1:N_states))) > pt2_max) .and.               &
           (correlation_energy_ratio <= correlation_energy_ratio_max)    &
           )
+       write(*,'(A)')  '--------------------------------------------------------------------------------'
 
 
       if (do_pt2) then
@@ -85,12 +80,47 @@ program fci_zmq
                       (CI_energy(1) + pt2(1) - hf_energy_ref)
       correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
 
+!    print *, ''
+!    print '(A,I12)',  'Summary at N_det = ', N_det
+!    print '(A)',      '-----------------------------------'
+!    print *, ''
+!    call write_double(6,correlation_energy_ratio, 'Correlation ratio')
+!    print *, ''
+!
+!    character*(512) :: fmt
+!  N_states_p = min(N_det,N_states)
+!  print *,  ''
+!  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+!  write(*,fmt)
+!  write(fmt,*) '(12X,', N_states_p, '(6X,A5,1X,I6,8X))'
+!  write(*,fmt) ('State',k, k=1,N_states_p)
+!  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+!  write(*,fmt)
+!  write(fmt,*) '(A12,', N_states_p, '(1X,F12.8,13X))'
+!  write(*,fmt) '# E          ', CI_energy(1:N_states_p)
+!  if (N_states_p > 1) then
+!    write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
+!    write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
+!  endif
+!  write(fmt,*) '(A12,', 2*N_states_p, '(1X,F12.8))'
+!  write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
+!  write(*,*) '#'
+!  write(*,fmt) '# E+PT2      ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
+!  if (N_states_p > 1) then
+!    write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
+!      dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
+!    write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
+!      dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
+!  endif
+!  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+!  write(*,fmt)
+!  print *,  ''
 
       print *,  'N_det             = ', N_det
       print *,  'N_states          = ', N_states
       print*,   'correlation_ratio = ', correlation_energy_ratio
 
-      do k=1, min(N_states,N_det)
+      do k=1, N_states_p
         print*,'State ',k
         print *,  'PT2             = ', pt2(k)
         print *,  'E               = ', CI_energy(k)
@@ -100,13 +130,13 @@ program fci_zmq
       print *,  '-----'
       if(N_states.gt.1)then
         print *, 'Variational Energy difference (au | eV)'
-        do i=2, min(N_states,N_det)
+        do i=2, N_states_p
           print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
             (CI_energy(i) - CI_energy(1)) * 27.211396641308d0
         enddo
         print *,  '-----'
         print*, 'Variational + perturbative Energy difference (au | eV)'
-        do i=2, min(N_states,N_det)
+        do i=2, N_states_p
           print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
             (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0
         enddo
@@ -115,9 +145,15 @@ program fci_zmq
       call dump_fci_iterations_value(N_det,CI_energy,pt2) 
 
       n_det_before = N_det
+      if (s2_eig) then
+        to_select = N_det/2+1
+        to_select = max(N_det/2+1, to_select)
+        to_select = min(to_select, N_det_max-n_det_before)
+      else
         to_select = N_det
         to_select = max(N_det, to_select)
         to_select = min(to_select, N_det_max-n_det_before)
+      endif
       call ZMQ_selection(to_select, pt2)
       
       PROVIDE  psi_coef
@@ -157,16 +193,44 @@ program fci_zmq
   print *,  'N_states          = ', N_states
   print*,   'correlation_ratio = ', correlation_energy_ratio
 
-  do k=1, min(N_states,N_det)
-    print*,'State ',k
-    print *,  'PT2             = ', pt2(k)
-    print *,  'E               = ', CI_energy(k)
-    print *,  'E+PT2'//pt2_string//'   = ', CI_energy(k)+pt2(k), ' +/- ', error(k)
-  enddo
 
-  print *,  '-----'
   call dump_fci_iterations_value(N_det,CI_energy,pt2) 
 
+  print *, ''
+  print '(A,I12)',  'Summary at N_det = ', N_det
+  print '(A)',      '-----------------------------------'
+  print *, ''
+  call write_double(6,correlation_energy_ratio, 'Correlation ratio')
+  print *, ''
+
+
+  N_states_p = min(N_det,N_states)
+  print *,  ''
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+  write(*,fmt)
+  write(fmt,*) '(12X,', N_states_p, '(6X,A5,1X,I6,8X))'
+  write(*,fmt) ('State',k, k=1,N_states_p)
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+  write(*,fmt)
+  write(fmt,*) '(A12,', N_states_p, '(1X,F12.8,13X))'
+  write(*,fmt) '# E          ', CI_energy(1:N_states_p)
+  if (N_states_p > 1) then
+    write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
+    write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
+  endif
+  write(fmt,*) '(A12,', 2*N_states_p, '(1X,F12.8))'
+  write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
+  write(*,*) '#'
+  write(*,fmt) '# E+PT2      ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
+  if (N_states_p > 1) then
+    write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
+      dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
+    write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
+      dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
+  endif
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+  write(*,fmt)
+  print *,  ''
 
 
 

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -35,9 +35,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
   else
     
     do pt2_stoch_istate=1,N_states
-      if (pt2_stoch_istate > 1) then
       SOFT_TOUCH pt2_stoch_istate
-      endif
       w(:) = 0.d0
       w(pt2_stoch_istate) = 1.d0
       call update_psi_average_norm_contrib(w)