Merge pull request #34 from QuantumPackage/dev-stable

Dev stable

bin/qp_convert_output_to_ezfio

@@ -224,14 +224,18 @@ def write_ezfio(res, filename):
           exponent += [p.expo for p in b.prim]
           ang_mom.append(str.count(s, "z"))
           shell_prim_num.append(len(b.prim))
-          shell_index += [nshell_tot+1] * len(b.prim)
+          shell_index += [nshell_tot] * len(b.prim)
+
+    shell_num = len(ang_mom)
+    assert(shell_index[0] = 1)
+    assert(shell_index[-1] = shell_num)
 
     # ~#~#~#~#~ #
     # W r i t e #
     # ~#~#~#~#~ #
 
     ezfio.set_basis_basis("Read from ResultsFile")
-    ezfio.set_basis_shell_num(len(ang_mom))
+    ezfio.set_basis_shell_num(shell_num)
     ezfio.set_basis_basis_nucleus_index(nucl_index)
     ezfio.set_basis_prim_num(len(coefficient))
 

plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f

@@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
 
   double precision, intent(in)    :: energy(N_states_diag)
   integer,  intent(in)            :: thread, iproc
-  if (N_det > 100000 ) then
   call run_pt2_slave_large(thread,iproc,energy)
-  else
-    call run_pt2_slave_small(thread,iproc,energy)
-  endif
+!  if (N_det > 100000 ) then
+!   call run_pt2_slave_large(thread,iproc,energy)
+! else
+!   call run_pt2_slave_small(thread,iproc,energy)
+! endif
 end
 
 subroutine run_pt2_slave_small(thread,iproc,energy)
@@ -178,15 +179,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
   type(pt2_type) :: pt2_data
   integer :: n_tasks, k, N
   integer :: i_generator, subset
+  integer :: ifirst
 
   integer :: bsize ! Size of selection buffers
   logical :: sending
-  double precision :: time_shift
-
   PROVIDE global_selection_buffer global_selection_buffer_lock
 
-  call random_number(time_shift)
-  time_shift = time_shift*15.d0
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
 
@@ -198,15 +196,13 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
   zmq_socket_push      = new_zmq_push_socket(thread)
 
+  ifirst = 0
   b%N = 0
   buffer_ready = .False.
   n_tasks = 1
 
   sending = .False.
   done = .False.
-  double precision :: time0, time1
-  call wall_time(time0)
-  time0 = time0+time_shift
   do while (.not.done)
 
     integer, external :: get_tasks_from_taskserver
@@ -233,28 +229,29 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
       ASSERT (b%N == bsize)
     endif
 
+    double precision :: time0, time1
+    call wall_time(time0)
     call pt2_alloc(pt2_data,N_states)
     b%cur = 0
     call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
+    call wall_time(time1)
 
     integer, external :: tasks_done_to_taskserver
     if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
       done = .true.
     endif
     call sort_selection_buffer(b)
-
-    call wall_time(time1)
-!    if (time1-time0 > 15.d0) then
+    call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
     call omp_set_lock(global_selection_buffer_lock)
     global_selection_buffer%mini = b%mini
     call merge_selection_buffers(b,global_selection_buffer)
+    if (ifirst /= 0 ) then
       b%cur=0
+    else
+      ifirst = 1
+    endif
     call omp_unset_lock(global_selection_buffer_lock)
-      call wall_time(time0)
-!    endif
-
-    call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
-    if ( iproc == 1 .or. i_generator < 100 .or. done) then
+    if ( iproc == 1 ) then
       call omp_set_lock(global_selection_buffer_lock)
       call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
       global_selection_buffer%cur = 0

plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f

@@ -7,17 +7,20 @@ subroutine run_selection_slave(thread, iproc, energy)
 
   double precision, intent(in)    :: energy(N_states)
   integer,  intent(in)            :: thread, iproc
-
   integer                        :: rc, i
+
   integer                        :: worker_id, task_id(1), ctask, ltask
   character*(512)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
-  integer(ZMQ_PTR)             :: zmq_socket_push
-  integer(ZMQ_PTR), external   :: new_zmq_to_qp_run_socket
+
   integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
   type(selection_buffer) :: buf, buf2
-  type(pt2_type)               :: pt2_data
   logical :: done, buffer_ready
+  type(pt2_type) :: pt2_data
 
   PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
   PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
@@ -64,7 +67,7 @@ subroutine run_selection_slave(thread, iproc, energy)
           stop '-1'
         end if
       end if
-      call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator))
+      call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
     endif
 
     integer, external :: task_done_to_taskserver

plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f

@@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
   integer, external              :: omp_get_thread_num
   type(pt2_type), intent(inout)  :: pt2_data
 
-  PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
+!  PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
 
   N = max(N_in,1)
   N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
@@ -61,7 +61,6 @@ subroutine ZMQ_selection(N_in, pt2_data)
   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

src/cipsi/run_pt2_slave.irp.f

@@ -186,6 +186,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
   type(pt2_type) :: pt2_data
   integer :: n_tasks, k, N
   integer :: i_generator, subset
+  integer :: ifirst
 
   integer :: bsize ! Size of selection buffers
   logical :: sending
@@ -202,6 +203,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
   zmq_socket_push      = new_zmq_push_socket(thread)
 
+  ifirst = 0
   b%N = 0
   buffer_ready = .False.
   n_tasks = 1
@@ -250,7 +252,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
     call omp_set_lock(global_selection_buffer_lock)
     global_selection_buffer%mini = b%mini
     call merge_selection_buffers(b,global_selection_buffer)
+    if (ifirst /= 0 ) then
       b%cur=0
+    else
+      ifirst = 1
+    endif
     call omp_unset_lock(global_selection_buffer_lock)
     if ( iproc == 1 ) then
       call omp_set_lock(global_selection_buffer_lock)

src/cipsi/run_selection_slave.irp.f

@@ -65,7 +65,7 @@ subroutine run_selection_slave(thread,iproc,energy)
           stop '-1'
         end if
       end if
-      call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
+      call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
     endif
 
     integer, external :: task_done_to_taskserver

src/tools/diagonalize_h.irp.f

@@ -20,4 +20,5 @@ subroutine routine
  call diagonalize_CI
  print*,'N_det = ',N_det
  call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+ call print_mol_properties
 end

src/tools/print_energy.irp.f

@@ -14,5 +14,6 @@ end
 
 subroutine run
  implicit none
+ call print_mol_properties
  print *,  psi_energy + nuclear_repulsion
 end