Removed ZMQ_PUSH

config/travis.cfg

@@ -13,7 +13,7 @@
 FC           : gfortran -ffree-line-length-none -I . -g
 LAPACK_LIB   : -llapack -lrefblas -ltmglib
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 --assert -DZMQ_PUSH
+IRPF90_FLAGS : --ninja --align=32 --assert 
 
 # Global options
 ################

src/Determinants/EZFIO.cfg

@@ -115,7 +115,14 @@ default: False
 
 [n_det_max_stored]
 type: Det_number_max
-doc: Maximum number of determinants for which the full H matrix is stored. Be careful, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
+doc: Maximum number of determinants for which the full h matrix is stored. be careful, the memory requested scales as 10*n_det_max_stored**2. for instance, 90000 determinants represent a matrix of size 60 Gb.
 interface: ezfio,provider,ocaml
 default: 90000
 
+[state_average_weight]
+type: Strictly_positive_float
+doc: Weight of the states in state-average calculations.
+interface: ezfio,provider,ocaml
+default: 1.
+size: (determinants.n_states)
+

src/Determinants/density_matrix.irp.f

@@ -121,7 +121,8 @@ END_PROVIDER
     !$OMP  mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, &
     !$OMP  psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, &
     !$OMP  psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique, &
-    !$OMP  psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values)
+    !$OMP  psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values, &
+    !$OMP  N_det_alpha_unique,N_det_beta_unique,irp_here)
   allocate(tmp_a(mo_tot_num,mo_tot_num,N_states), tmp_b(mo_tot_num,mo_tot_num,N_states) )
   tmp_a = 0.d0
   !$OMP DO SCHEDULE(dynamic,64)
@@ -365,7 +366,15 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
  BEGIN_DOC
  ! Weights in the state-average calculation of the density matrix
  END_DOC
- state_average_weight = 1.d0/dble(N_states)
+ logical :: exists
+
+ state_average_weight = 0.d0
+ call ezfio_has_state_average_weight(exists)
+ if (exists) then
+  call ezfio_get_state_average_weight(state_average_weight)
+ endif
+ state_average_weight = state_average_weight+1.d-31
+ state_average_weight = state_average_weight/(sum(state_average_weight))
 END_PROVIDER
 
 

src/Determinants/determinants.irp.f

@@ -177,7 +177,6 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
   
   integer                        :: i,k, N_int2
   logical                        :: exists
-  double precision, allocatable  :: psi_coef_read(:,:)
   character*(64)                 :: label
 
   PROVIDE read_wf N_det mo_label ezfio_filename
@@ -200,6 +199,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
 
     if (exists) then
       
+      double precision, allocatable  :: psi_coef_read(:,:)
       allocate (psi_coef_read(N_det,N_states))
       call ezfio_get_determinants_psi_coef(psi_coef_read)
       do k=1,N_states

src/FourIdx/four_index_slave.irp.f

@@ -101,7 +101,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB,            &
           tmp=value(ik)
           if (tmp /= 0.d0) then
             a_array_ik(ii) = ik
-            a_array_j(ii)  = int(iand(j,32767),2)  ! Warning: integer*2
+            a_array_j(ii)  = int(j,2)  ! Warning: integer*2
             a_array_value(ii) = tmp
             ii=ii+1_8
           endif

src/ZMQ/utils.irp.f

@@ -701,7 +701,7 @@ integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
   integer, intent(in)            :: worker_id
   
   integer                        :: rc, sze
-  character*(64)                 :: message, reply, state
+  character*(512)                :: message, reply, state
 
   disconnect_from_taskserver = 0