From 35589f6142a81c616b577e518505aceef6334905 Mon Sep 17 00:00:00 2001
From: madgal <galbraithm001@gmail.com>
Date: Tue, 13 Jun 2017 15:09:47 -0500
Subject: [PATCH] Created copied fci_iterations to this directory

---
 plugins/fci_iterations/fci_iterations.irp.f | 89 +++++++++++++++++++++
 1 file changed, 89 insertions(+)
 create mode 100644 plugins/fci_iterations/fci_iterations.irp.f

diff --git a/plugins/fci_iterations/fci_iterations.irp.f b/plugins/fci_iterations/fci_iterations.irp.f
new file mode 100644
index 00000000..389ed46c
--- /dev/null
+++ b/plugins/fci_iterations/fci_iterations.irp.f
@@ -0,0 +1,89 @@
+subroutine fci_iterations(n_determinants,energy,pt2)
+  implicit none
+  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_before
+  integer                        :: N_iterations
+  logical                        :: hasIter
+  integer, allocatable           :: n_determinants_list_before(:)
+  real, allocatable              :: energy_list_before(:)
+  real, allocatable              :: pt2_list_before(:)
+  real, allocatable              :: energy_pt2_list_before(:)
+  integer, allocatable           :: n_determinants_list(:)
+  real, allocatable              :: energy_list(:)
+  real, allocatable              :: pt2_list(:)
+  real, allocatable              :: energy_pt2_list(:)
+
+
+
+  !call ezfio_has_hartree_fock_energy(has)
+  !call ezfio_get_hartree_fock_energy(hf_energy_ref)
+  !call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  
+  ! IF THE ITERATION IS PAST 1
+  ! GET THE ITERATION NUMBER
+  ! AND INCREMENT BY 1
+  call ezfio_has_fci_iterations_n_iter(hasIter)
+  if (hasIter) then 
+     call ezfio_get_fci_iterations_n_iter(N_iterations_before)
+  ! OTHERWISE SET IT AT 1
+  else
+     N_iterations_before = 0
+  endif
+
+  
+  
+  !! IF THERE HAS ALREADY BEEN AN ITERATION
+  !! GET THE ARRAYS
+  if (hasIter) then
+     allocate(n_determinants_list_before(N_iterations_before))
+     allocate(energy_list_before(N_iterations_before))
+     allocate(pt2_list_before(N_iterations_before))
+     allocate(energy_pt2_list_before(N_iterations_before))
+
+     call ezfio_get_fci_iterations_n_det(n_determinants_list_before)
+     call ezfio_get_fci_iterations_energy(energy_list_before)
+     call ezfio_get_fci_iterations_energy_pt2(energy_pt2_list_before)
+     call ezfio_get_fci_iterations_pt2(pt2_list_before)
+  endif
+  
+  N_iterations = N_iterations_before +1
+  ! RESET THE ITERATION NUMBER 
+  call ezfio_set_fci_iterations_n_iter(N_iterations)
+  
+  !!! NOW UPDATE ARRAY(N_iterations) = LATEST_UPDATE
+  allocate(n_determinants_list(N_iterations))
+  allocate(energy_list(N_iterations))
+  allocate(pt2_list(N_iterations))
+  allocate(energy_pt2_list(N_iterations))
+ 
+  if (hasIter) then
+     n_determinants_list(1:N_iterations_before) = n_determinants_list_before
+     energy_list(1:N_iterations_before) = energy_list_before
+     pt2_list(1:N_iterations_before) = pt2_list_before
+     energy_pt2_list(1:N_iterations_before) = energy_pt2_list_before 
+
+     deallocate(n_determinants_list_before)
+     deallocate(energy_list_before)
+     deallocate(pt2_list_before)
+     deallocate(energy_pt2_list_before)
+  endif
+  n_determinants_list(N_iterations) = n_determinants
+  energy_list(N_iterations) = energy
+  pt2_list(N_iterations) = pt2
+  energy_pt2_list(N_iterations) = energy+pt2
+
+  !!!! NOW RESET THE EZFIO VALUES
+  call ezfio_set_fci_iterations_n_det(n_determinants_list)
+  call ezfio_set_fci_iterations_energy(energy_list)
+  call ezfio_set_fci_iterations_pt2(pt2_list)
+  call ezfio_set_fci_iterations_energy_pt2(energy_pt2_list)
+
+  deallocate(n_determinants_list)
+  deallocate(energy_list)
+  deallocate(pt2_list)
+  deallocate(energy_pt2_list)
+end subroutine