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src/Full_CI/full_ci.ezfio_config

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+full_ci
+  n_det_max_fci integer 
+  pt2_max double precision 
+  do_pt2_end logical 

src/Full_CI/options.irp.f

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+BEGIN_PROVIDER [ integer, n_det_max_fci ]
+  implicit none
+  BEGIN_DOC  
+!  Max number of determinants in the wave function
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  call ezfio_has_full_ci_n_det_max_fci(has)
+  if (has) then
+    call ezfio_get_full_ci_n_det_max_fci(n_det_max_fci)
+  else
+    n_det_max_fci = 10000
+  endif
+  
+  call write_time(output_full_ci)
+  call write_int(output_full_ci, n_det_max_fci, &
+      'n_det_max_fci')
+      
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, pt2_max ]
+  implicit none
+  BEGIN_DOC  
+!  The selection process stops when the largest PT2 (for all the states) is lower than pt2_max in absolute value
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  call ezfio_has_full_ci_pt2_max(has)
+  if (has) then
+    call ezfio_get_full_ci_pt2_max(pt2_max)
+  else
+    pt2_max = 1.d-4
+  endif
+  
+  call write_time(output_full_ci)
+  call write_double(output_full_ci, pt2_max, &
+      'pt2_max')
+      
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ logical, do_pt2_end ]
+  implicit none
+  BEGIN_DOC  
+!  If true, compute the PT2 at the end of the selection
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  call ezfio_has_full_ci_do_pt2_end(has)
+  if (has) then
+    call ezfio_get_full_ci_do_pt2_end(do_pt2_end)
+  else
+    do_pt2_end = .True.
+  endif
+  
+  call write_time(output_full_ci)
+  call write_bool(output_full_ci, do_pt2_end, &
+      'do_pt2_end')
+      
+
+END_PROVIDER