target_pt2_ratio_zmq

plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f

@@ -0,0 +1,96 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: Nmin, Nmax
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in, ratio, E_ref
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson 
+  
+  ! Stopping criterion is the PT2max
+
+  double precision               :: E_CI_before(N_states)
+  do while (dabs(pt2(1)) > pt2_max)
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do k=1, N_states
+      print*,'State ',k
+      print *,  'PT2            = ', pt2(k)
+      print *,  'E              = ', CI_energy(k)
+      print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = N_det
+    to_select = max(64-to_select, to_select)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  enddo
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+  threshold_davidson = threshold_davidson_in
+  TOUCH threshold_selectors threshold_generators threshold_davidson
+  call diagonalize_CI
+  call ZMQ_selection(0, pt2)
+
+  E_ref = CI_energy(1) + pt2(1)
+  print *,  'Est FCI   = ', E_ref
+
+  Nmax = N_det
+  Nmin = N_det/8
+  do while (Nmax-Nmin > 1)
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    TOUCH psi_coef psi_det
+    if (ratio < var_pt2_ratio) then
+        Nmin = N_det
+        to_select = (Nmax-Nmin)/2
+        call ZMQ_selection(to_select, pt2)
+    else
+        Nmax = N_det
+        N_det = Nmin + (Nmax-Nmin)/2
+    endif
+    print *,  '-----'
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    print *,  'PT2       = ', pt2(1)
+  enddo
+  call ZMQ_selection(0, pt2)
+  print *,  '------'
+  print *,  'E         = ', CI_energy(1)
+  print *,  'PT2       = ', pt2(1)
+
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+
+
+