mirror of
https://github.com/LCPQ/quantum_package
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462 lines
15 KiB
ReStructuredText
462 lines
15 KiB
ReStructuredText
![]() |
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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* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
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* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
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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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`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
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Get a task from the task server
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`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L19>`_
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Undocumented
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`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
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Undocumented
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`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
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Connect to the task server and obtain the worker ID
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`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
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Undocumented
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`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
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Disconnect from the task server
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`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
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End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
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`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L419>`_
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Terminate socket on which the results are sent.
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`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L437>`_
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Terminate socket on which the results are sent.
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`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L456>`_
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Terminate socket on which the results are sent.
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`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L401>`_
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Terminate socket on which the results are sent.
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`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L790>`_
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Terminate the socket from the application to qp_run
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`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
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Undocumented
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`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
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Undocumented
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`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
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Undocumented
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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
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Undocumented
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`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
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Undocumented
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`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
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Undocumented
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`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
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Undocumented
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`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
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Undocumented
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`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
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Undocumented
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`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
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Undocumented
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`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
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Undocumented
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`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
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Undocumented
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`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
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Get a task from the task server
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h_apply_fci
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_diexc
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Undocumented
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h_apply_fci_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_diexcp
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Undocumented
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h_apply_fci_mono
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_mono_diexc
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Undocumented
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h_apply_fci_mono_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_mono_diexcp
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Undocumented
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h_apply_fci_mono_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_selection
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_no_selection_diexc
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Undocumented
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h_apply_fci_no_selection_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_selection_diexcp
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Undocumented
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h_apply_fci_no_selection_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_skip
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_no_skip_diexc
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Undocumented
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h_apply_fci_no_skip_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_skip_diexcp
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Undocumented
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h_apply_fci_no_skip_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_pt2
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_pt2_collector
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Collects results from the selection in an array of generators
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h_apply_fci_pt2_diexc
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Undocumented
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h_apply_fci_pt2_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_pt2_diexcp
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Undocumented
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h_apply_fci_pt2_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_pt2_slave
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_pt2_slave_inproc
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Computes a buffer using threads
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h_apply_fci_pt2_slave_tcp
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Computes a buffer over the network
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`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
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Undocumented
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`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
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Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
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`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L164>`_
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Socket on which the collector and the main communicate
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`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L224>`_
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Socket on which the results are sent. If thread is 1, use inproc
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`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
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Socket on which the results are sent. If thread is 1, use inproc
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`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L360>`_
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Socket to read the state published by the Task server
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`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L126>`_
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Socket on which the qp_run process replies
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`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
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Undocumented
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`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
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Undocumented
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`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
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Undocumented
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`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
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Undocumented
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`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
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Undocumented
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`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
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Undocumented
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`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
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Address of the qp_run socket
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Example : tcp://130.120.229.139:12345
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`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L67>`_
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Socket which pulls the results (2)
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`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
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Undocumented
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`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
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Undocumented
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`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
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Undocumented
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`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
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Undocumented
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`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
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Select determinants connected to i_det by H
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`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
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Undocumented
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`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
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Helper program to compute the PT2 in distributed mode.
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`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
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Undocumented
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`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
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Undocumented
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`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
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Undocumented
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`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
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Undocumented
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`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
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Undocumented
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`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
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Undocumented
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`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
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Undocumented
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`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
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Address of the master qp_run socket
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Example : tcp://130.120.229.139:12345
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`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L708>`_
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Get a task from the task server
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`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
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Update energy when it is received from ZMQ
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`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/var_pt2_ratio.irp.f#L1>`_
|
||
|
Undocumented
|
||
|
|
||
|
|
||
|
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
|
||
|
Undocumented
|
||
|
|
||
|
|
||
|
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L879>`_
|
||
|
Wait for the ZMQ state to be ready
|
||
|
|
||
|
|
||
|
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L907>`_
|
||
|
Wait for the ZMQ state to be ready
|
||
|
|
||
|
|
||
|
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L8>`_
|
||
|
Context for the ZeroMQ library
|
||
|
|
||
|
|
||
|
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L813>`_
|
||
|
When a task is done, it has to be removed from the list of tasks on the qp_run
|
||
|
queue. This guarantees that the results have been received in the pull.
|
||
|
|
||
|
|
||
|
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L113>`_
|
||
|
Return the value of the ZMQ port from the corresponding integer
|
||
|
|
||
|
|
||
|
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L20>`_
|
||
|
Address of the qp_run socket
|
||
|
Example : tcp://130.120.229.139:12345
|
||
|
|
||
|
|
||
|
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L109>`_
|
||
|
Undocumented
|
||
|
|
||
|
|
||
|
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L530>`_
|
||
|
Set the job to Running in QP-run
|
||
|
|
||
|
|
||
|
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
|
||
|
Socket which pulls the results (2)
|
||
|
|
||
|
|
||
|
`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L47>`_
|
||
|
Socket which pulls the results (2)
|
||
|
|
||
|
|
||
|
`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
|
||
|
Socket which pulls the results (2)
|
||
|
|
||
|
|
||
|
`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L48>`_
|
||
|
Socket which pulls the results (2)
|
||
|
|
||
|
|
||
|
`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
|
||
|
Socket which pulls the results (2)
|
||
|
|
||
|
|
||
|
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L49>`_
|
||
|
Socket which pulls the results (2)
|
||
|
|
||
|
|
||
|
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L482>`_
|
||
|
Threads executing work through the ZeroMQ interface
|
||
|
|