Basis in qp_convert_output_to_ezfio

bin/qp_convert_output_to_ezfio

@@ -120,6 +120,7 @@ def write_ezfio(res, filename):
     exponent = []
 
     res.convert_to_cartesian()
+
     # ~#~#~#~#~#~#~ #
     # P a r s i n g #
     # ~#~#~#~#~#~#~ #
@@ -177,6 +178,68 @@ def write_ezfio(res, filename):
 
     print("OK")
 
+    #   _
+    #  |_)  _.  _ o  _
+    #  |_) (_| _> | _>
+    #
+
+    print("Basis\t\t...\t", end=' ')
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    coefficient = []
+    exponent = []
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    nbasis = 0
+    nucl_center = []
+    curr_center = -1
+    nucl_shell_num = []
+    ang_mom = []
+    nshell = 0
+    shell_prim_index = [1]
+    shell_prim_num = []
+    for b in res.basis:
+        s = b.sym
+        if str.count(s, "y") + str.count(s, "x") == 0:
+          c = b.center
+          nshell += 1
+          if c != curr_center:
+             curr_center = c
+             nucl_center.append(nbasis+1)
+             nucl_shell_num.append(nshell)
+             nshell = 0
+          nbasis += 1
+          coefficient += b.coef[:len(b.prim)]
+          exponent += [p.expo for p in b.prim]
+          ang_mom.append(str.count(s, "z"))
+          shell_prim_index.append(len(exponent)+1)
+          shell_prim_num.append(len(b.prim))
+
+    nucl_shell_num.append(nshell+1)
+    nucl_shell_num = nucl_shell_num[1:]
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_basis_basis("Read from ResultsFile")
+    ezfio.set_basis_basis_nucleus_index(nucl_center)
+    ezfio.set_basis_prim_num(len(coefficient))
+    ezfio.set_basis_shell_num(len(ang_mom))
+    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
+    ezfio.set_basis_prim_coef(coefficient)
+    ezfio.set_basis_prim_expo(exponent)
+    ezfio.set_basis_shell_ang_mom(ang_mom)
+    ezfio.set_basis_shell_prim_num(shell_prim_num)
+    ezfio.set_basis_shell_prim_index(shell_prim_index)
+
+    print("OK")
+
     #                _
     # |\/|  _   _   |_)  _.  _ o  _
     # |  | (_) _>   |_) (_| _> | _>

src/cipsi/pt2_stoch_routines.irp.f

@@ -132,6 +132,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
   PROVIDE psi_det_hii selection_weight pseudo_sym
+  PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
+  PROVIDE pert_2rdm excitation_beta_max  excitation_alpha_max excitation_max
 
   if (h0_type == 'CFG') then
     PROVIDE psi_configuration_hii det_to_configuration

src/cipsi/zmq_selection.irp.f

@@ -21,7 +21,8 @@ subroutine ZMQ_selection(N_in, pt2_data)
     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
-
+    PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
+    PROVIDE pert_2rdm excitation_beta_max  excitation_alpha_max excitation_max
 
     call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
 

src/davidson/diagonalize_ci.irp.f

@@ -42,7 +42,7 @@ END_PROVIDER
    logical                        :: converged
    logical                        :: do_csf
 
-   PROVIDE threshold_davidson nthreads_davidson
+   PROVIDE threshold_davidson nthreads_davidson distributed_davidson
    ! Guess values for the "N_states" states of the |CI| eigenvectors
    do j=1,min(N_states,N_det)
      do i=1,N_det