pass is_complex as argument to pt2_type_size

src/cipsi/pt2_stoch_routines.irp.f

@@ -266,8 +266,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
       mem_collector = 8.d0 *                  & ! bytes
             ( 1.d0*pt2_n_tasks_max            & ! task_id, index
             + 0.635d0*N_det_generators        & ! f,d
-            + pt2_n_tasks_max*pt2_type_size(N_states) & ! pt2_data_task
-            + N_det_generators*pt2_type_size(N_states)  & ! pt2_data_I
+            + pt2_n_tasks_max*pt2_type_size(N_states,is_complex) & ! pt2_data_task
+            + N_det_generators*pt2_type_size(N_states,is_complex)  & ! pt2_data_I
             + 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
@@ -282,7 +282,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
               nproc_target * 8.d0 *             & ! bytes
               ( 0.5d0*pt2_n_tasks_max           & ! task_id
               + 64.d0*pt2_n_tasks_max           & ! task
-              + pt2_type_size(N_states)*pt2_n_tasks_max*N_states   & ! pt2, variance, overlap
+              + pt2_type_size(N_states,is_complex)*pt2_n_tasks_max*N_states   & ! pt2, variance, overlap
               + 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

src/cipsi/run_pt2_slave.irp.f

@@ -339,7 +339,7 @@ subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task
   endif
 
 
-  allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
+  allocate(pt2_serialized (pt2_type_size(N_states,is_complex),n_tasks) )
   do i=1,n_tasks
     call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
   enddo
@@ -480,7 +480,7 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks,
     stop 'pull'
   endif
 
-  allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
+  allocate(pt2_serialized (pt2_type_size(N_states,is_complex),n_tasks) )
   rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
   if (rc == -1) then
     n_tasks = 1

src/cipsi/run_selection_slave.irp.f

@@ -145,7 +145,7 @@ subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntasks)
   endif
 
 
-  allocate(pt2_serialized (pt2_type_size(N_states)) )
+  allocate(pt2_serialized (pt2_type_size(N_states,is_complex)) )
   call pt2_serialize(pt2_data,N_states,pt2_serialized)
 
   rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
@@ -213,7 +213,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_i
     print *,  'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
   endif
 
-  allocate(pt2_serialized (pt2_type_size(N_states)) )
+  allocate(pt2_serialized (pt2_type_size(N_states,is_complex)) )
   rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized), 0)
   if (rc == -1) then
     ntasks = 1

src/cipsi/selection.irp.f

@@ -2096,7 +2096,7 @@ subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned
   logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
   double precision, intent(in)    :: fock_diag_tmp(mo_num)
   double precision, intent(in)    :: E0(N_states)
-  type(pt2_type), intent(inout)   :: pt2_date
+  type(pt2_type), intent(inout)   :: pt2_data
   type(selection_buffer), intent(inout) :: buf
   logical :: ok
   integer :: s1, s2, p1, p2, ib, j, istate, jstate
@@ -2209,7 +2209,7 @@ subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned
         e_pert(istate) = 0.5d0 * (tmp - delta_E)
         !TODO: check conjugate for coef
         if (cdabs(alpha_h_psi) > 1.d-4) then
-          coef(istate) = e_pert / alpha_h_psi
+          coef(istate) = e_pert(istate) / alpha_h_psi
         else
           coef(istate) = alpha_h_psi / delta_E
         endif

src/cipsi/selection_types.f90

@@ -11,14 +11,23 @@ module selection_types
     double precision, allocatable :: rpt2(:)
     double precision, allocatable :: variance(:)
     double precision, allocatable :: overlap(:,:)
+    double precision, allocatable :: overlap_imag(:,:)
   endtype
 
   contains
 
-  integer function pt2_type_size(N)
+  integer function pt2_type_size(N,has_imag)
     implicit none
     integer, intent(in) :: N
-    if (is_complex) then
+    logical, intent(in), optional :: has_imag
+    logical :: has_imag_tmp
+    if(present(has_imag)) then
+      has_imag_tmp = has_imag
+    else
+      has_imag_tmp = .False.
+    endif
+
+    if (has_imag_tmp) then
       pt2_type_size = (3*n + 2*n*n)
     else
       pt2_type_size = (3*n + n*n)

src/cipsi/zmq_selection.irp.f

@@ -105,12 +105,6 @@ subroutine ZMQ_selection(N_in, pt2_data)
 
   f(:) = 1.d0
   if (.not.do_pt2) then
-<<<<<<< HEAD
-    double precision :: f(N_states), u_dot_u
-    do k=1,min(N_det,N_states)
-     f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
-    enddo
-=======
   double precision :: f(N_states), u_dot_u
     if (is_complex) then
       double precision :: u_dot_u_complex
@@ -122,7 +116,6 @@ subroutine ZMQ_selection(N_in, pt2_data)
        f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
       enddo
     endif
->>>>>>> origin/cleaning_kpts
   endif
 
   !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2_data)  PRIVATE(i) NUM_THREADS(nproc_target+1)