cleanup

src/cipsi/pt2_stoch_routines.irp.f

@@ -265,7 +265,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
 
       double precision :: mem_collector, mem, rss
 
-      !todo: check memory allocation for complex
       call resident_memory(rss)
 
       mem_collector = 8.d0 *                  & ! bytes
@@ -296,6 +295,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
               + 2.0d0*(N_int*2*ii)              & ! minilist, fullminilist
               + 1.0d0*(N_states*mo_num*mo_num)  & ! mat
               ) / 1024.d0**3
+        if (is_complex) then
+          ! mat is complex
+          mem = mem + (nproc_target*8.d0*(N_states*mo_num* mo_num)) / 1024.d0**3
+        endif
 
         if (nproc_target == 0) then
           call check_mem(mem,irp_here)
@@ -843,251 +846,3 @@ END_PROVIDER
 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/slave_cipsi.irp.f

@@ -267,7 +267,6 @@ subroutine run_slave_main
         nproc_target = nthreads_pt2
         ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
 
-        !todo: change memory estimate for complex
         do
           mem = rss +                             & !
                 nproc_target * 8.d0 *             & ! bytes
@@ -282,6 +281,10 @@ subroutine run_slave_main
                 + 2.0d0*(N_int*2*ii)              & ! minilist, fullminilist
                 + 1.0d0*(N_states*mo_num*mo_num)  & ! mat
                 ) / 1024.d0**3
+          if (is_complex) then
+            ! mat is complex
+            mem = mem + (nproc_target * 8.d0 * (n_states*mo_num*mo_num)) / 1024.d0**3
+          endif
 
           if (nproc_target == 0) then
             call check_mem(mem,irp_here)

src/cipsi/zmq_selection.irp.f

@@ -233,156 +233,3 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
 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/diagonalization_hs2_dressed.irp.f

@@ -735,8 +735,6 @@ end
 !==============================================================================!
 
 subroutine davidson_diag_hs2_complex(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
-  print*,irp_here,' not implemented for complex'
-  stop -1
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -784,6 +782,7 @@ subroutine davidson_diag_hs2_complex(dets_in,u_in,s2_out,dim_in,energies,sze,N_s
   !$OMP END PARALLEL
 
   if (dressing_state > 0) then
+    !todo: implement for complex
     print*,irp_here,' not implemented for complex if dressing_state > 0'
     stop -1
     do k=1,N_st
@@ -799,8 +798,6 @@ end
 
 
 subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)
-  print*,irp_here,' not implemented for complex'
-  stop -1
   use bitmasks
   use mmap_module
   implicit none
@@ -1024,7 +1021,6 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
       y_s(N_st_diag*itermax,N_st_diag*itermax),                      &
       lambda(N_st_diag*itermax))
 
-  !todo: complex types
   h = (0.d0,0.d0)
   U = (0.d0,0.d0)
   y = (0.d0,0.d0)
@@ -1103,20 +1099,23 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
       endif
 
       if (dressing_state > 0) then
+        !todo: implement for complex
         print*,irp_here,' not implemented for complex (dressed)'
         stop -1
 !
 !        if (N_st == 1) then
 !
 !          l = dressed_column_idx(1)
-!          double precision :: f
+!          complex*16 :: f
-!          f = 1.0d0/psi_coef(l,1)
+!          !todo: check for complex
+!          f = (1.0d0,0.d0)/psi_coef(l,1)
 !          do istate=1,N_st_diag
 !            do i=1,sze
-!              W(i,shift+istate) += dressing_column_h(i,1) *f * U(l,shift+istate)
+!              !todo: conjugate?
-!              W(l,shift+istate) += dressing_column_h(i,1) *f * U(i,shift+istate)
+!              W(i,shift+istate) += dressing_column_h_complex(i,1) *f * U(l,shift+istate)
-!              S(i,shift+istate) += real(dressing_column_s(i,1) *f * U(l,shift+istate))
+!              W(l,shift+istate) += dressing_column_h_complex(i,1) *f * U(i,shift+istate)
-!              S(l,shift+istate) += real(dressing_column_s(i,1) *f * U(i,shift+istate))
+!              S(i,shift+istate) += cmplx(dressing_column_s_complex(i,1) *f * U(l,shift+istate))
+!              S(l,shift+istate) += cmplx(dressing_column_s_complex(i,1) *f * U(i,shift+istate))
 !            enddo
 !
 !          enddo
@@ -1404,6 +1403,7 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
       enddo
       !if (U(k,j) * u_in(k,j) < 0.d0) then
       !todo: complex! maybe change criterion here?
+      ! if U is close to u_in, then arg(conjg(U)*u_in) will be near zero
       if (dble(dconjg(U(k,j)) * u_in(k,j)) < 0.d0) then
         do i=1,sze
           W(i,j) = -W(i,j)
@@ -1432,7 +1432,6 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i
   call write_time(6)
 
   if (disk_based)then
-    !todo: already resized, but do we need to change c_f_pointer for complex?
     ! Remove temp files
     integer, external :: getUnitAndOpen
     call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 2*8, fd_w, ptr_w )

src/determinants/zmq.irp.f

@@ -84,7 +84,6 @@ integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
   endif
 
   if (is_complex) then
-    !todo: check this
     if (size(psi_coef_complex,kind=8) /= psi_det_size*N_states) then
       deallocate(psi_coef_complex)
       allocate(psi_coef_complex(psi_det_size,N_states))

src/mo_basis/utils_cplx.irp.f

@@ -1,5 +1,5 @@
 subroutine mo_as_eigvectors_of_mo_matrix_complex(matrix,n,m,label,sign,output)
-  !TODO: test this; should we assign values to mo_coef and mo_coef_imag here?
+  !TODO: test this
   implicit none
   integer,intent(in)             :: n,m, sign
   character*(64), intent(in)     :: label
@@ -67,7 +67,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_complex(matrix,n,m,label,sign,output)
 end
 
 subroutine mo_as_svd_vectors_of_mo_matrix_complex(matrix,lda,m,n,label)
-  !TODO: test this; should we assign values to mo_coef and mo_coef_imag here?
+  !TODO: test this
   implicit none
   integer,intent(in)             :: lda,m,n
   character*(64), intent(in)     :: label
@@ -122,7 +122,7 @@ end
 
 
 subroutine mo_as_svd_vectors_of_mo_matrix_eig_complex(matrix,lda,m,n,eig,label)
-  !TODO: test this; should we assign values to mo_coef and mo_coef_imag here?
+  !TODO: test this
   implicit none
   integer,intent(in)             :: lda,m,n
   character*(64), intent(in)     :: label

src/mo_guess/h_core_guess_routine.irp.f

@@ -10,7 +10,6 @@ subroutine hcore_guess
                                        size(mo_one_e_integrals_complex,1),  &
                                        size(mo_one_e_integrals_complex,2),label,1,.false.)
     call save_mos
-    !TODO: is this correct? decide how to handle separate real/imag parts of mo_coef
     SOFT_TOUCH mo_coef_complex mo_label
 
   else