Forgot pt2_stoch

plugins/Full_CI_ZMQ/pt2_stoch.irp.f

@@ -0,0 +1,46 @@
+program pt2_stoch
+  implicit none
+  initialize_pt2_E0_denominator = .False.
+  read_wf = .True.
+  SOFT_TOUCH initialize_pt2_E0_denominator read_wf
+  PROVIDE mo_bielec_integrals_in_map
+  call run
+end
+
+subroutine run
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: degree
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in
+
+  double precision               :: E_CI_before(N_states), relative_error
+
+  if (.true.) then
+    call ezfio_get_full_ci_zmq_energy(E_CI_before(1))
+    pt2_e0_denominator(:) = E_CI_before(1) - nuclear_repulsion
+    SOFT_TOUCH pt2_e0_denominator read_wf
+  endif
+  allocate (pt2(N_states))
+  
+  threshold_selectors = 1.d0
+  threshold_generators = 1d0 
+  relative_error = 1.d-8
+  call ZMQ_pt2(pt2, relative_error)
+  print *,  'Final step'
+  print *,  'N_det    = ', N_det
+  print *,  'N_states = ', N_states
+  do k=1,N_states
+    print *, 'State', k
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', E_CI_before
+    print *,  'E+PT2    = ', E_CI_before+pt2
+    print *,  '-----'
+  enddo
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+