Added save iterations to Full_CI_ZMQ (#203)

* Added/Updated files to save iterations 

Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false. 
Will save the number of total iterations in full_ci_zmq/n_iter
Saves the number of determinants in full_ci_zmq/n_det_iter
Saves the energy in full_ci_zmq/energy_iter.
Saves the energy_pt2  in full_ci_zmq/energybefore_pt2_iter
These results are the same as the output of the program at every iteration.

Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction)

Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory.

* Updated files to include 3 save options 

Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save). 
Updated fci_iterations to be simpler and include the three options.

Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there.

* Delete fci_iterations.irp.f

The file was modified and moved to fci_iterations.f90

* Fixed the comments

* Rename fci_iterations to dump_fci_iterations_value

Changed name to be clear on purpose.

* Updated files for iterative saving

Renamed fci_iterations to dump_fci_iterations_value for clarity
In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity
Update dump_fci_iterations_value with "iterative_save" keyword
Removed call to dump_fci_iterations on line 27 in fci_zmq
Updated fci_zmq with the name change for calls

* Delete fci_zmq.irp.f

* Delete fci_zmq_pt2.irp.f

* Delete EZFIO.cfg

* Get latest updates from master

* Added calls to dump_fci_iterations_value

* Readded dump_fci_iterations_value

* Updated EZFIO.cfg

plugins/Full_CI_ZMQ/EZFIO.cfg

@@ -8,4 +8,31 @@ type: double precision
 doc: Calculated FCI energy + PT2
 interface: ezfio
 
+[iterative_save]
+type: integer
+doc: Save data at each iteration :  1(Append) | 2(Overwrite) | 3(NoSave)
+interface: ezfio,ocaml
+default: 1      
 
+[n_iter]
+interface: ezfio
+doc: number of iterations
+type:integer
+
+[n_det_iter]
+interface: ezfio
+doc: number of determinants at iteration
+type: integer
+size: (full_ci_zmq.n_iter)
+
+[energy_iter]
+interface: ezfio
+doc: The energy without a pt2 correction for n_det
+type: double precision 
+size: (full_ci_zmq.n_iter)
+
+[pt2_iter]
+interface: ezfio
+doc: The pt2 correction for n_det
+type: double precision 
+size: (full_ci_zmq.n_iter)

plugins/Full_CI_ZMQ/dump_fci_iterations_value.f90

@@ -0,0 +1,83 @@
+subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
+  implicit none
+
+!  Not using an irp.f90 environment because the SAVE statement is needed for simpler code
+
+!  BEGIN_DOC
+!! Output the number of determinants, energy, and pt2 correction at each iteration 
+!  END_DOC
+  integer                        :: n_determinants
+  double precision               :: energy, pt2
+  integer                        :: N_iterations
+  integer, allocatable           :: n_determinants_list(:)
+  double precision, allocatable  :: energy_list(:)
+  double precision, allocatable  :: pt2_list(:)
+  integer                        :: saveMethod 
+  logical                        :: hasIter
+  logical,save                   :: firstAccess=.TRUE. !! every update of firstAccess will be saved
+
+  !!! Check to ensure that we should save iterations (default is Append)
+  ! saveMethod: 1==Append, 2==Overwrite, 3==NoSave
+  call ezfio_get_full_ci_zmq_iterative_save(saveMethod)
+
+  !!! Check we are saving data
+  if (saveMethod/=3) then
+
+     !!! If the iteration number exists get it
+     !!! otherwise set it to zero
+     call ezfio_has_full_ci_zmq_n_iter(hasIter)
+     if (hasIter) then
+         call ezfio_get_full_ci_zmq_n_iter(N_iterations)
+     else
+        N_iterations=0 
+     endif
+
+     !!! If it is append we don't have to do any more checks
+     !!! N_iterations will be correct now. 
+
+     !!! If we should overwrite and this is the first time
+     !!! Then we need to reset N_iterations to zero
+     if ((saveMethod==2).AND.(firstAccess)) then
+        N_iterations=0
+     endif
+
+     !! Now allocate the array for entire size needed
+     allocate(n_determinants_list(N_iterations+1))
+     allocate(energy_list(N_iterations+1))
+     allocate(pt2_list(N_iterations+1))
+
+     !!! Pull previously written data
+     !!! Unless it is at the beginning of a new/restarted calculation
+     if((hasIter).AND.(N_iterations>0)) then 
+        call ezfio_get_full_ci_zmq_n_det_iter(n_determinants_list(1:N_iterations))
+        call ezfio_get_full_ci_zmq_energy_iter(energy_list(1:N_iterations))
+        call ezfio_get_full_ci_zmq_pt2_iter(pt2_list(1:N_iterations))
+     endif
+
+     !! Now increment to the current iteration
+     N_iterations = N_iterations+1
+
+     !! Add the data from latest iteration 
+     n_determinants_list(N_iterations) = n_determinants
+     energy_list(N_iterations) = energy
+     pt2_list(N_iterations) = pt2 
+
+    ! Reset the iteration number 
+    call ezfio_set_full_ci_zmq_n_iter(N_iterations)
+
+    !!!! Now reset the ezfio values
+    !!!! To include the latest data
+    call ezfio_set_full_ci_zmq_n_det_iter(n_determinants_list)
+    call ezfio_set_full_ci_zmq_energy_iter(energy_list)
+    call ezfio_set_full_ci_zmq_pt2_iter(pt2_list)
+
+    deallocate(n_determinants_list)
+    deallocate(energy_list)
+    deallocate(pt2_list)
+
+  endif
+
+  !!! set first access to false
+  !!! it will be saved
+  firstAccess=.FALSE.
+ end subroutine 

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -44,6 +44,7 @@ program fci_zmq
       print *,  'E+PT2    = ', CI_energy(k) + pt2(k)
       print *,  '-----'
     enddo
+    call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
   endif
 
 
@@ -135,7 +136,7 @@ program fci_zmq
       call save_wavefunction
       call ezfio_set_full_ci_zmq_energy(CI_energy(1))
       call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
-
+      call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
     enddo
   endif
 
@@ -144,6 +145,7 @@ program fci_zmq
       call diagonalize_CI
       call save_wavefunction
       call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+      call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
   endif
 
   if (do_pt2) then
@@ -163,6 +165,7 @@ program fci_zmq
       call ZMQ_selection(0, pt2)      ! Deterministic PT2
     endif
     call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
+    call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
   endif