Merge branch 'master' of github.com:LCPQ/quantum_package

plugins/Full_CI_ZMQ/fci_zmq_pt2.irp.f

@@ -0,0 +1,146 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  double precision, allocatable  :: pt2(:)
+  integer                        :: degree
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in
+
+  allocate (pt2(N_states))
+
+  double precision               :: hf_energy_ref
+  logical                        :: has
+  double precision :: relative_error
+  relative_error=1.d-3
+
+  pt2 = -huge(1.d0)
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson
+
+  call diagonalize_CI
+  call save_wavefunction
+
+  call ezfio_has_hartree_fock_energy(has)
+  if (has) then
+    call ezfio_get_hartree_fock_energy(hf_energy_ref)
+  else
+    hf_energy_ref = ref_bitmask_energy
+  endif
+
+  if (N_det > N_det_max) then
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    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+PT2    = ', CI_energy(k) + pt2(k)
+      print *,  '-----'
+    enddo
+  endif
+
+
+  print*,'Beginning the selection ...'
+  n_det_before = 0
+
+  double precision :: correlation_energy_ratio
+  double precision :: threshold_selectors_save, threshold_generators_save
+  threshold_selectors_save  = threshold_selectors
+  threshold_generators_save = threshold_generators
+
+  correlation_energy_ratio = 0.d0
+
+  if (.True.) then ! Avoid pre-calculation of CI_energy
+    do while (                                                         &
+          (N_det < N_det_max) .and.                                    &
+          (maxval(abs(pt2(1:N_states))) > pt2_max) .and.               &
+          (correlation_energy_ratio <= correlation_energy_ratio_max)    &
+          )
+
+
+      pt2 = 0.d0
+      if (N_states == 1) then
+        threshold_selectors = 1.d0
+        threshold_generators = 1d0 
+        SOFT_TOUCH threshold_selectors threshold_generators
+        call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
+        threshold_selectors = threshold_selectors_save
+        threshold_generators = threshold_generators_save
+        SOFT_TOUCH threshold_selectors threshold_generators
+      else
+        threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+        threshold_generators = max(threshold_generators,threshold_generators_pt2)
+        SOFT_TOUCH threshold_selectors threshold_generators
+        call ZMQ_selection(0, pt2)      ! Deterministic PT2
+      endif
+
+
+      correlation_energy_ratio = (CI_energy(1) - hf_energy_ref)  /     &
+                      (CI_energy(1) + pt2(1) - hf_energy_ref)
+      correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
+
+
+      print *,  'N_det             = ', N_det
+      print *,  'N_states          = ', N_states
+      print*,   'correlation_ratio = ', correlation_energy_ratio
+
+      do k=1, N_states
+        print*,'State ',k
+        print *,  'PT2             = ', pt2(k)
+        print *,  'E               = ', CI_energy(k)
+        print *,  'E+PT2           = ', CI_energy(k)+pt2(k)
+      enddo
+
+      print *,  '-----'
+      if(N_states.gt.1)then
+        print*,'Variational Energy difference'
+        do i = 2, N_states
+          print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+        enddo
+      endif
+      if(N_states.gt.1)then
+        print*,'Variational + perturbative Energy difference'
+        do i = 2, N_states
+          print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
+        enddo
+      endif
+
+      n_det_before = N_det
+      to_select = N_det
+      to_select = max(N_det, to_select)
+      to_select = min(to_select, N_det_max-n_det_before)
+      call ZMQ_selection(to_select, pt2)
+
+      PROVIDE  psi_coef
+      PROVIDE  psi_det
+      PROVIDE  psi_det_sorted
+
+      if (N_det >= N_det_max) then
+        threshold_davidson = threshold_davidson_in
+      end if
+      call diagonalize_CI
+      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))
+
+    enddo
+  endif
+
+  if (N_det < N_det_max) then
+      threshold_davidson = threshold_davidson_in
+      call diagonalize_CI
+      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))
+
+  endif
+
+
+end