working on complex cipsi

src/cipsi/cipsi.irp.f

@@ -33,7 +33,11 @@ subroutine run_cipsi
   if (s2_eig) then
     call make_s2_eigenfunction
   endif
-  call diagonalize_CI
+  if (is_complex) then
+    call diagonalize_CI_complex
+  else
+    call diagonalize_CI
+  endif
   call save_wavefunction
 
   call ezfio_has_hartree_fock_energy(has)
@@ -57,7 +61,11 @@ subroutine run_cipsi
     if (s2_eig) then
       call make_s2_eigenfunction
     endif
-    call diagonalize_ci
+    if (is_complex) then
+      call diagonalize_CI_complex
+    else
+      call diagonalize_CI
+    endif
     call save_wavefunction
   endif
 
@@ -86,8 +94,13 @@ subroutine run_cipsi
       norm = 0.d0
       threshold_generators = 1.d0
       SOFT_TOUCH threshold_generators
-      call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+      if (is_complex) then
-        norm, 0) ! Stochastic PT2
+        call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+          norm, 0) ! Stochastic PT2
+      else
+        call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+          norm, 0) ! Stochastic PT2
+      endif
       threshold_generators = threshold_generators_save
       SOFT_TOUCH threshold_generators
     endif
@@ -114,16 +127,21 @@ subroutine run_cipsi
     n_det_before = N_det
     to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
     to_select = max(N_states_diag, to_select)
-    call ZMQ_selection(to_select, pt2, variance, norm)
     if (is_complex) then
+      call zmq_selection_complex(to_select, pt2, variance, norm)
       PROVIDE  psi_coef_complex
     else
+      call zmq_selection(to_select, pt2, variance, norm)
       PROVIDE  psi_coef
     endif
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    call diagonalize_CI
+    if (is_complex) then
+      call diagonalize_ci_complex
+    else
+      call diagonalize_CI
+    endif
     call save_wavefunction
     call save_energy(psi_energy_with_nucl_rep, zeros)
     if (qp_stop()) exit 
@@ -135,7 +153,11 @@ print *,  (correlation_energy_ratio <= correlation_energy_ratio_max)
 
   if (.not.qp_stop()) then
     if (N_det < N_det_max) then
-        call diagonalize_CI
+        if (is_complex) then
+          call diagonalize_ci_complex
+        else
+          call diagonalize_CI
+        endif
         call save_wavefunction
         call save_energy(psi_energy_with_nucl_rep, zeros)
     endif
@@ -146,8 +168,13 @@ print *,  (correlation_energy_ratio <= correlation_energy_ratio_max)
       norm(:) = 0.d0
       threshold_generators = 1d0
       SOFT_TOUCH threshold_generators
-      call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
+      if (is_complex) then
-        norm,0) ! Stochastic PT2
+        call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
+          norm,0) ! Stochastic PT2
+      else
+        call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
+          norm,0) ! Stochastic PT2
+      endif
       SOFT_TOUCH threshold_generators
     endif
     print *,  'N_det             = ', N_det

src/cipsi/pt2_stoch_routines.irp.f

@@ -815,4 +815,249 @@ END_PROVIDER
 
 
 
+!==============================================================================!
+!                                                                              !
+!                                    Complex                                   !
+!                                                                              !
+!==============================================================================!
+
+
+
+
+subroutine ZMQ_pt2_complex(E, pt2,relative_error, error, variance, norm, N_in)
+  !todo: implement for complex
+  print*,irp_here
+  stop -1
+  use f77_zmq
+  use selection_types
+
+  implicit none
+
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_socket_pull
+  integer, intent(in)            :: N_in
+  double precision, intent(in)   :: relative_error, E(N_states)
+  double precision, intent(out)  :: pt2(N_states),error(N_states)
+  double precision, intent(out)  :: variance(N_states),norm(N_states)
+
+
+  integer                        :: i, N
+
+  double precision               :: state_average_weight_save(N_states), w(N_states,4)
+  integer(ZMQ_PTR), external     :: new_zmq_to_qp_run_socket
+  type(selection_buffer)         :: b
+
+  PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
+  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
+  PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
+  PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_complex psi_det_sorted
+  PROVIDE psi_det_hii selection_weight pseudo_sym
+
+  if (h0_type == 'SOP') then
+    PROVIDE psi_occ_pattern_hii det_to_occ_pattern
+  endif
+
+  if (N_det <= max(4,N_states)) then
+    pt2=0.d0
+    variance=0.d0
+    norm=0.d0
+    call zmq_selection_complex(N_in, pt2, variance, norm)
+    error(:) = 0.d0
+  else
+
+    N = max(N_in,1) * N_states
+    state_average_weight_save(:) = state_average_weight(:)
+    if (int(N,8)*2_8 > huge(1)) then
+      print *,  irp_here, ': integer too large'
+      stop -1
+    endif
+    call create_selection_buffer(N, N*2, b)
+    ASSERT (associated(b%det))
+    ASSERT (associated(b%val))
+
+    do pt2_stoch_istate=1,N_states
+      state_average_weight(:) = 0.d0
+      state_average_weight(pt2_stoch_istate) = 1.d0
+      TOUCH state_average_weight pt2_stoch_istate selection_weight
+
+      PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
+      PROVIDE psi_selectors pt2_u pt2_J pt2_R
+      call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
+
+      integer, external              :: zmq_put_psi
+      integer, external              :: zmq_put_N_det_generators
+      integer, external              :: zmq_put_N_det_selectors
+      integer, external              :: zmq_put_dvector
+      integer, external              :: zmq_put_ivector
+      if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
+        stop 'Unable to put psi on ZMQ server'
+      endif
+      if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
+        stop 'Unable to put N_det_generators on ZMQ server'
+      endif
+      if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
+        stop 'Unable to put N_det_selectors on ZMQ server'
+      endif
+      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
+        stop 'Unable to put energy on ZMQ server'
+      endif
+      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
+        stop 'Unable to put state_average_weight on ZMQ server'
+      endif
+      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
+        stop 'Unable to put selection_weight on ZMQ server'
+      endif
+      if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
+        stop 'Unable to put pt2_stoch_istate on ZMQ server'
+      endif
+      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
+        stop 'Unable to put threshold_generators on ZMQ server'
+      endif
+
+
+      integer, external :: add_task_to_taskserver
+      character(300000) :: task
+
+      integer :: j,k,ipos,ifirst
+      ifirst=0
+
+      ipos=0
+      do i=1,N_det_generators
+        if (pt2_F(i) > 1) then
+          ipos += 1
+        endif
+      enddo
+      call write_int(6,sum(pt2_F),'Number of tasks')
+      call write_int(6,ipos,'Number of fragmented tasks')
+
+      ipos=1
+      do i= 1, N_det_generators
+        do j=1,pt2_F(pt2_J(i))
+          write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in
+          ipos += 30
+          if (ipos > 300000-30) then
+            if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
+              stop 'Unable to add task to task server'
+            endif
+            ipos=1
+            if (ifirst == 0) then
+              ifirst=1
+              if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
+                print *,  irp_here, ': Failed in zmq_set_running'
+              endif
+            endif
+          endif
+        end do
+      enddo
+      if (ipos > 1) then
+        if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
+          stop 'Unable to add task to task server'
+        endif
+      endif
+
+      integer, external :: zmq_set_running
+      if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
+        print *,  irp_here, ': Failed in zmq_set_running'
+      endif
+
+
+      double precision :: mem_collector, mem, rss
+
+      call resident_memory(rss)
+
+      mem_collector = 8.d0 *                  & ! bytes
+            ( 1.d0*pt2_n_tasks_max            & ! task_id, index
+            + 0.635d0*N_det_generators        & ! f,d
+            + 3.d0*N_det_generators*N_states  & ! eI, vI, nI
+            + 3.d0*pt2_n_tasks_max*N_states   & ! eI_task, vI_task, nI_task
+            + 4.d0*(pt2_N_teeth+1)            & ! S, S2, T2, T3
+            + 1.d0*(N_int*2.d0*N + N)         & ! selection buffer
+            + 1.d0*(N_int*2.d0*N + N)         & ! sort selection buffer
+            ) / 1024.d0**3
+
+      integer :: nproc_target, ii
+      nproc_target = nthreads_pt2
+      ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
+
+      do
+        mem = mem_collector +                   & !
+              nproc_target * 8.d0 *             & ! bytes
+              ( 0.5d0*pt2_n_tasks_max           & ! task_id
+              + 64.d0*pt2_n_tasks_max           & ! task
+              + 3.d0*pt2_n_tasks_max*N_states   & ! pt2, variance, norm
+              + 1.d0*pt2_n_tasks_max            & ! i_generator, subset
+              + 1.d0*(N_int*2.d0*ii+ ii)        & ! selection buffer
+              + 1.d0*(N_int*2.d0*ii+ ii)        & ! sort selection buffer
+              + 2.0d0*(ii)                      & ! preinteresting, interesting,
+                                                  ! prefullinteresting, fullinteresting
+              + 2.0d0*(N_int*2*ii)              & ! minilist, fullminilist
+              + 1.0d0*(N_states*mo_num*mo_num)  & ! mat
+              ) / 1024.d0**3
+
+        if (nproc_target == 0) then
+          call check_mem(mem,irp_here)
+          nproc_target = 1
+          exit
+        endif
+
+        if (mem+rss < qp_max_mem) then
+          exit
+        endif
+
+        nproc_target = nproc_target - 1
+
+      enddo
+      call write_int(6,nproc_target,'Number of threads for PT2')
+      call write_double(6,mem,'Memory (Gb)')
+
+      call omp_set_nested(.false.)
+
+
+      print '(A)', '========== ================= =========== =============== =============== ================='
+      print '(A)', ' Samples        Energy        Stat. Err     Variance          Norm          Seconds      '
+      print '(A)', '========== ================= =========== =============== =============== ================='
+
+      PROVIDE global_selection_buffer 
+      !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1)            &
+          !$OMP  PRIVATE(i)
+      i = omp_get_thread_num()
+      if (i==0) then
+
+        call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w(1,1), w(1,2), w(1,3), w(1,4), b, N)
+        pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
+        error(pt2_stoch_istate) = w(pt2_stoch_istate,2)
+        variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
+        norm(pt2_stoch_istate) = w(pt2_stoch_istate,4)
+
+      else
+        call pt2_slave_inproc(i)
+      endif
+      !$OMP END PARALLEL
+      call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
+
+      print '(A)', '========== ================= =========== =============== =============== ================='
+
+    enddo
+    FREE pt2_stoch_istate
+
+    if (N_in > 0) then
+      b%cur = min(N_in,b%cur)
+      if (s2_eig) then
+        call make_selection_buffer_s2(b)
+      else
+        call remove_duplicates_in_selection_buffer(b)
+      endif
+      call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
+    endif
+    call delete_selection_buffer(b)
+
+    state_average_weight(:) = state_average_weight_save(:)
+    TOUCH state_average_weight
+  endif
+  do k=N_det+1,N_states
+    pt2(k) = 0.d0
+  enddo
+
+  call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+
+end subroutine
 

src/cipsi/run_selection_slave.irp.f

@@ -26,7 +26,11 @@ subroutine run_selection_slave(thread,iproc,energy)
   PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
-  PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
+  if (is_complex) then
+    PROVIDE psi_selectors_coef_transp_complex psi_det_sorted weight_selection
+  else
+    PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
+  endif
 
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()

src/cipsi/selection.irp.f

@@ -173,6 +173,7 @@ end subroutine
 
 
 subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
+  !todo: simplify for kpts
   use bitmasks
   use selection_types
   implicit none
@@ -275,9 +276,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
   logical, allocatable           :: banned(:,:,:), bannedOrb(:,:)
   double precision, allocatable  :: coef_fullminilist_rev(:,:)
+  double precision, allocatable  :: coef_fullminilist_rev_complex(:,:)
 
 
   double precision, allocatable   :: mat(:,:,:)
+  double precision, allocatable   :: mat_complex(:,:,:)
 
   logical :: monoAdo, monoBdo
   integer :: maskInd

src/cipsi/zmq_selection.irp.f

@@ -224,3 +224,157 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
 end subroutine
 
+
+!==============================================================================!
+!                                                                              !
+!                                    Complex                                   !
+!                                                                              !
+!==============================================================================!
+
+subroutine ZMQ_selection_complex(N_in, pt2, variance, norm)
+  !todo: implement
+  print*,irp_here
+  stop -1
+  use f77_zmq
+  use selection_types
+
+  implicit none
+
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket , zmq_socket_pull
+  integer, intent(in)            :: N_in
+  type(selection_buffer)         :: b
+  integer                        :: i, N
+  integer, external              :: omp_get_thread_num
+  double precision, intent(out)  :: pt2(N_states)
+  double precision, intent(out)  :: variance(N_states)
+  double precision, intent(out)  :: norm(N_states)
+
+!  PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
+
+  N = max(N_in,1)
+  if (.True.) then
+    PROVIDE pt2_e0_denominator nproc
+    PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
+    PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
+    PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
+    PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
+
+
+    call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
+
+    integer, external              :: zmq_put_psi
+    integer, external              :: zmq_put_N_det_generators
+    integer, external              :: zmq_put_N_det_selectors
+    integer, external              :: zmq_put_dvector
+
+    if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
+      stop 'Unable to put psi on ZMQ server'
+    endif
+    if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
+      stop 'Unable to put N_det_generators on ZMQ server'
+    endif
+    if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
+      stop 'Unable to put N_det_selectors on ZMQ server'
+    endif
+    if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
+      stop 'Unable to put energy on ZMQ server'
+    endif
+    if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
+      stop 'Unable to put state_average_weight on ZMQ server'
+    endif
+    if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
+      stop 'Unable to put selection_weight on ZMQ server'
+    endif
+    if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
+      stop 'Unable to put threshold_generators on ZMQ server'
+    endif
+    call create_selection_buffer(N, N*2, b)
+  endif
+
+  integer, external :: add_task_to_taskserver
+  character(len=100000)           :: task
+  integer :: j,k,ipos
+  ipos=1
+  task = ' '
+
+ do i= 1, N_det_generators
+    do j=1,pt2_F(i)
+      write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
+      ipos += 30
+      if (ipos > 100000-30) then
+        if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
+          stop 'Unable to add task to task server'
+        endif
+        ipos=1
+      endif
+    end do
+  enddo
+  if (ipos > 1) then
+    if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
+      stop 'Unable to add task to task server'
+    endif
+  endif
+
+
+  ASSERT (associated(b%det))
+  ASSERT (associated(b%val))
+
+  integer, external :: zmq_set_running
+  if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
+    print *,  irp_here, ': Failed in zmq_set_running'
+  endif
+
+  integer :: nproc_target
+  if (N_det < 3*nproc) then
+    nproc_target = N_det/4
+  else
+    nproc_target = nproc
+  endif
+  double precision :: mem
+  mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 +  3.d0 + 5.d0) / (1024.d0**3)
+  call write_double(6,mem,'Estimated memory/thread (Gb)')
+  if (qp_max_mem > 0) then
+    nproc_target = max(1,int(dble(qp_max_mem)/(0.1d0 + mem)))
+    nproc_target = min(nproc_target,nproc)
+  endif
+
+  f(:) = 1.d0
+  if (.not.do_pt2) then
+  double precision :: f(N_states), u_dot_u_complex
+    do k=1,min(N_det,N_states)
+     f(k) = 1.d0 / u_dot_u_complex(psi_selectors_coef_complex(1,k), N_det_selectors)
+    enddo
+  endif
+
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2, variance, norm)  PRIVATE(i) NUM_THREADS(nproc_target+1)
+  i = omp_get_thread_num()
+  if (i==0) then
+    call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
+  else
+    call selection_slave_inproc(i)
+  endif
+  !$OMP END PARALLEL
+  call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
+  do i=N_det+1,N_states
+    pt2(i) = 0.d0
+    variance(i) = 0.d0
+    norm(i) = 0.d0
+  enddo
+  if (N_in > 0) then
+    if (s2_eig) then
+      call make_selection_buffer_s2(b)
+    endif
+    call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
+    call copy_H_apply_buffer_to_wf()
+    call save_wavefunction
+  endif
+  call delete_selection_buffer(b)
+  do k=1,N_states
+    pt2(k) = pt2(k) * f(k)
+    variance(k) = variance(k) * f(k)
+    norm(k) = norm(k) * f(k)
+  enddo
+
+  call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+
+end subroutine

src/davidson/diagonalize_ci.irp.f

@@ -410,6 +410,24 @@ END_PROVIDER
 
 END_PROVIDER
 
+subroutine diagonalize_CI_complex
+  implicit none
+  BEGIN_DOC
+!  Replace the coefficients of the |CI| states by the coefficients of the
+!  eigenstates of the |CI| matrix.
+  END_DOC
+  integer :: i,j
+  do j=1,N_states
+    do i=1,N_det
+      psi_coef_complex(i,j) = ci_eigenvectors_complex(i,j)
+    enddo
+  enddo
+  psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
+  psi_s2(1:N_states) = CI_s2(1:N_states)
+  !todo: touch ci_{sc,electronic_energy}?
+  SOFT_TOUCH psi_coef_complex CI_electronic_energy_complex ci_energy CI_eigenvectors_complex CI_s2_complex psi_energy psi_s2
+end
+
 subroutine diagonalize_CI
   implicit none
   BEGIN_DOC
@@ -417,17 +435,6 @@ subroutine diagonalize_CI
 !  eigenstates of the |CI| matrix.
   END_DOC
   integer :: i,j
-  if (is_complex) then
-    do j=1,N_states
-      do i=1,N_det
-        psi_coef_complex(i,j) = ci_eigenvectors_complex(i,j)
-      enddo
-    enddo
-    psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
-    psi_s2(1:N_states) = CI_s2(1:N_states)
-    !todo: touch complex?
-    SOFT_TOUCH psi_coef_complex CI_electronic_energy ci_energy CI_eigenvectors_complex CI_s2 psi_energy psi_s2
-  else
   do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors(i,j)
@@ -436,7 +443,6 @@ subroutine diagonalize_CI
   psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
   psi_s2(1:N_states) = CI_s2(1:N_states)
 
-  !todo: touch real?
+  !todo: touch ci_{sc,electronic_energy}?
-  SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors CI_s2 psi_energy psi_s2
+  SOFT_TOUCH psi_coef CI_electronic_energy_real ci_energy CI_eigenvectors CI_s2_real psi_energy psi_s2
-  endif
 end

src/davidson/print_e_components.irp.f

@@ -18,14 +18,25 @@ subroutine print_energy_components()
     Vecp = 0.d0
     T    = 0.d0
     
-    do j=1,mo_num
+    if (is_complex) then
-      do i=1,mo_num
+      do j=1,mo_num
-        f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
+        do i=1,mo_num
-        Ven  = Ven  + f * mo_integrals_n_e(i,j)
+          f = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k)
-        Vecp = Vecp + f * mo_pseudo_integrals(i,j)
+          Ven  = Ven  + dble(f * mo_integrals_n_e_complex(j,i))
-        T    = T    + f * mo_kinetic_integrals(i,j)
+          Vecp = Vecp + dble(f * mo_pseudo_integrals_complex(j,i))
+          T    = T    + dble(f * mo_kinetic_integrals_complex(j,i))
+        enddo
       enddo
-    enddo
+    else
+      do j=1,mo_num
+        do i=1,mo_num
+          f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
+          Ven  = Ven  + f * mo_integrals_n_e(i,j)
+          Vecp = Vecp + f * mo_pseudo_integrals(i,j)
+          T    = T    + f * mo_kinetic_integrals(i,j)
+        enddo
+      enddo
+    endif
     Vee = psi_energy(k) - Ven - Vecp - T
     
     if (ifirst == 0) then

src/davidson/u0_h_u0.irp.f

@@ -5,6 +5,7 @@
 ! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
 ! 
 ! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
+! real and complex
   END_DOC
   if (is_complex) then
     call u_0_h_u_0_complex(psi_energy,psi_s2,psi_coef_complex,N_det,psi_det,N_int,N_states,psi_det_size)

src/utils_complex/qp2-pbc-diff.txt

@@ -1,7 +1,18 @@
 
 -------------------------------------------------------------------------------------
 current:
+  fci
+    run_cipsi
+      zmq_pt2_complex
+        selection buffer? (val, mini)?
+        selection_slave_inproc
+      zmq_selection_complex
+    run_slave_cipsi
+    run_stochastic_cipsi
 
+-------------------------------------------------------------------------------------
+
+old:
   irp_align for complex?
   zmq_put_psi_complex instead of branch inside zmq_put_psi?
     are there cases where we call this without already being on a complex branch of code?