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Basis in qp_convert_output_to_ezfio
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@ -120,6 +120,7 @@ def write_ezfio(res, filename):
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exponent = []
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res.convert_to_cartesian()
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# ~#~#~#~#~#~#~ #
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# P a r s i n g #
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# ~#~#~#~#~#~#~ #
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@ -177,6 +178,68 @@ def write_ezfio(res, filename):
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print("OK")
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# _
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# |_) _. _ o _
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# |_) (_| _> | _>
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#
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print("Basis\t\t...\t", end=' ')
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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coefficient = []
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exponent = []
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# ~#~#~#~#~#~#~ #
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# P a r s i n g #
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# ~#~#~#~#~#~#~ #
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nbasis = 0
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nucl_center = []
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curr_center = -1
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nucl_shell_num = []
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ang_mom = []
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nshell = 0
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shell_prim_index = [1]
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shell_prim_num = []
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for b in res.basis:
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s = b.sym
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if str.count(s, "y") + str.count(s, "x") == 0:
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c = b.center
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nshell += 1
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if c != curr_center:
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curr_center = c
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nucl_center.append(nbasis+1)
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nucl_shell_num.append(nshell)
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nshell = 0
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nbasis += 1
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coefficient += b.coef[:len(b.prim)]
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exponent += [p.expo for p in b.prim]
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ang_mom.append(str.count(s, "z"))
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shell_prim_index.append(len(exponent)+1)
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shell_prim_num.append(len(b.prim))
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nucl_shell_num.append(nshell+1)
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nucl_shell_num = nucl_shell_num[1:]
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# ~#~#~#~#~ #
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# W r i t e #
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# ~#~#~#~#~ #
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ezfio.set_basis_basis("Read from ResultsFile")
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ezfio.set_basis_basis_nucleus_index(nucl_center)
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ezfio.set_basis_prim_num(len(coefficient))
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ezfio.set_basis_shell_num(len(ang_mom))
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ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
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ezfio.set_basis_prim_coef(coefficient)
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ezfio.set_basis_prim_expo(exponent)
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ezfio.set_basis_shell_ang_mom(ang_mom)
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ezfio.set_basis_shell_prim_num(shell_prim_num)
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ezfio.set_basis_shell_prim_index(shell_prim_index)
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print("OK")
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# _
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# |\/| _ _ |_) _. _ o _
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# | | (_) _> |_) (_| _> | _>
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@ -132,6 +132,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
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PROVIDE psi_det_hii selection_weight pseudo_sym
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PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
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PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
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if (h0_type == 'CFG') then
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PROVIDE psi_configuration_hii det_to_configuration
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@ -21,7 +21,8 @@ subroutine ZMQ_selection(N_in, pt2_data)
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
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PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
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PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
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@ -42,7 +42,7 @@ END_PROVIDER
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logical :: converged
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logical :: do_csf
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PROVIDE threshold_davidson nthreads_davidson
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PROVIDE threshold_davidson nthreads_davidson distributed_davidson
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! Guess values for the "N_states" states of the |CI| eigenvectors
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do j=1,min(N_states,N_det)
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do i=1,N_det
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