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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of https://github.com/scemama/quantum_package
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plugins/mrcc/README.rst
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plugins/mrcc/README.rst
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====
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MRCC
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====
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Multi-Reference coupled cluser module:
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A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
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Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
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Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
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Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
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Using this module requires to have a selected CAS-SD wave function.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
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* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
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* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
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* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
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Undocumented
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`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
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Undocumented
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`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
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Undocumented
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`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
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Undocumented
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`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
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Undocumented
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`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
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Undocumented
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`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
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Undocumented
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`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
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Undocumented
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`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
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Undocumented
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`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
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Undocumented
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`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
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Undocumented
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`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
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Undocumented
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`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
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Undocumented
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`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
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Undocumented
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`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
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Undocumented
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`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
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Undocumented
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`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
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Undocumented
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`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
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Undocumented
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`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
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Undocumented
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`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
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Undocumented
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`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
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Undocumented
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`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
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Undocumented
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`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
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Undocumented
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`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
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Undocumented
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`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
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Undocumented
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`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
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lambda type
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`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
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Undocumented
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`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
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Undocumented
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`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
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Undocumented
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`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
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Undocumented
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`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
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Collects results from the AO integral calculation
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`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
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Task for parallel MR-SC2
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`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
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Task for parallel MR-SC2
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`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
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Task for parallel MR-SC2
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`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
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Undocumented
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`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
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Maximum number of dressed CI iterations
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`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
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Undocumented
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`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
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Undocumented
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`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
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Push integrals in the push socket
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`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
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Push integrals in the push socket
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`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
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Undocumented
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`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
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Undocumented
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`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
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Undocumented
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`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
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Undocumented
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`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
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Undocumented
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`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
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Threshold on the convergence of the dressed CI energy
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@ -185,9 +185,9 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (kcol /= kcol_prev) then
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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@ -206,11 +206,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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@ -284,7 +284,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
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buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot
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idx(i) = l_a
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l_a = l_a+1
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enddo
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@ -153,13 +153,13 @@ integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
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return
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endif
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integer*8, external :: zmq_put_N_det_alpha_unique
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integer, external :: zmq_put_N_det_alpha_unique
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if (zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_N_det_beta_unique
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integer, external :: zmq_put_N_det_beta_unique
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if (zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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@ -242,13 +242,13 @@ integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
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endif
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integer*8, external :: zmq_get_N_det_alpha_unique
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integer, external :: zmq_get_N_det_alpha_unique
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if (zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_N_det_beta_unique
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integer, external :: zmq_get_N_det_beta_unique
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if (zmq_get_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_get_psi_bilinear = -1
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return
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