mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
427 lines
15 KiB
ReStructuredText
427 lines
15 KiB
ReStructuredText
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
|
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`add_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L410>`_
|
|
Undocumented
|
|
|
|
|
|
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L704>`_
|
|
Get a task from the task server
|
|
|
|
|
|
`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L761>`_
|
|
Get a task from the task server
|
|
|
|
|
|
`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L736>`_
|
|
Get a task from the task server
|
|
|
|
|
|
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L31>`_
|
|
Undocumented
|
|
|
|
|
|
`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L35>`_
|
|
Undocumented
|
|
|
|
|
|
`bitstring_to_list_in_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1150>`_
|
|
Gives the inidices(+1) of the bits set to 1 in the bit string
|
|
|
|
|
|
`comb_step <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L438>`_
|
|
Undocumented
|
|
|
|
|
|
`comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L322>`_
|
|
Undocumented
|
|
|
|
|
|
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L621>`_
|
|
Connect to the task server and obtain the worker ID
|
|
|
|
|
|
`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`delete_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L18>`_
|
|
Undocumented
|
|
|
|
|
|
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L664>`_
|
|
Disconnect from the task server
|
|
|
|
|
|
`do_carlo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L112>`_
|
|
Undocumented
|
|
|
|
|
|
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L583>`_
|
|
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
|
|
|
|
|
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L424>`_
|
|
Terminate socket on which the results are sent.
|
|
|
|
|
|
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L444>`_
|
|
Terminate socket on which the results are sent.
|
|
|
|
|
|
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L470>`_
|
|
Terminate socket on which the results are sent.
|
|
|
|
|
|
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L404>`_
|
|
Terminate socket on which the results are sent.
|
|
|
|
|
|
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L890>`_
|
|
Terminate the socket from the application to qp_run
|
|
|
|
|
|
`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L558>`_
|
|
Undocumented
|
|
|
|
|
|
`first_det_of_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L440>`_
|
|
Undocumented
|
|
|
|
|
|
`first_det_of_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L439>`_
|
|
Undocumented
|
|
|
|
|
|
`fragment_count <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L3>`_
|
|
Number of fragments for the deterministic part
|
|
|
|
|
|
`fragment_first <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`get_carlo_workbatch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L362>`_
|
|
Undocumented
|
|
|
|
|
|
`get_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L392>`_
|
|
Undocumented
|
|
|
|
|
|
`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1004>`_
|
|
Undocumented
|
|
|
|
|
|
`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L832>`_
|
|
Undocumented
|
|
|
|
|
|
`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L714>`_
|
|
Undocumented
|
|
|
|
|
|
`get_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L329>`_
|
|
Undocumented
|
|
|
|
|
|
`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L251>`_
|
|
Undocumented
|
|
|
|
|
|
`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L185>`_
|
|
Undocumented
|
|
|
|
|
|
`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L126>`_
|
|
Undocumented
|
|
|
|
|
|
`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L46>`_
|
|
Undocumented
|
|
|
|
|
|
`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L104>`_
|
|
Undocumented
|
|
|
|
|
|
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L836>`_
|
|
Get a task from the task server
|
|
|
|
|
|
`initialize_pt2_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/energy.irp.f#L1>`_
|
|
If true, initialize pt2_E0_denominator
|
|
|
|
|
|
`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L12>`_
|
|
Undocumented
|
|
|
|
|
|
`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L50>`_
|
|
Merges the selection buffers b1 and b2 into b2
|
|
|
|
|
|
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L506>`_
|
|
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
|
|
|
|
|
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L161>`_
|
|
Socket on which the collector and the main communicate
|
|
|
|
|
|
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L221>`_
|
|
Socket on which the results are sent. If thread is 1, use inproc
|
|
|
|
|
|
`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
|
|
Socket on which the results are sent. If thread is 1, use inproc
|
|
|
|
|
|
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L363>`_
|
|
Socket to read the state published by the Task server
|
|
|
|
|
|
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L123>`_
|
|
Socket on which the qp_run process replies
|
|
|
|
|
|
`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1064>`_
|
|
Undocumented
|
|
|
|
|
|
`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1080>`_
|
|
Undocumented
|
|
|
|
|
|
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L15>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L147>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_cweight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L436>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_cweight_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L437>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/energy.irp.f#L9>`_
|
|
E0 in the denominator of the PT2
|
|
|
|
|
|
`pt2_find <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L295>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L1>`_
|
|
Helper program to compute the PT2 in distributed mode.
|
|
|
|
|
|
`pt2_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L140>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L68>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_stoch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_weight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L435>`_
|
|
Undocumented
|
|
|
|
|
|
`pt2_weight_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L502>`_
|
|
Inverse of pt2_weight array
|
|
|
|
|
|
`pt2_workload <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L159>`_
|
|
Undocumented
|
|
|
|
|
|
`pull_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L125>`_
|
|
Undocumented
|
|
|
|
|
|
`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L142>`_
|
|
Undocumented
|
|
|
|
|
|
`push_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L88>`_
|
|
Undocumented
|
|
|
|
|
|
`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L88>`_
|
|
Undocumented
|
|
|
|
|
|
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L16>`_
|
|
Address of the qp_run socket
|
|
Example : tcp://130.120.229.139:12345
|
|
|
|
|
|
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L64>`_
|
|
Socket which pulls the results (2)
|
|
|
|
|
|
`run_pt2_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L20>`_
|
|
Undocumented
|
|
|
|
|
|
`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L72>`_
|
|
Undocumented
|
|
|
|
|
|
`select_singles_and_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L280>`_
|
|
WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
|
|
|
|
|
|
`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L78>`_
|
|
Undocumented
|
|
|
|
|
|
`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
|
|
Helper program to compute the PT2 in distributed mode.
|
|
|
|
|
|
`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L71>`_
|
|
Undocumented
|
|
|
|
|
|
`size_tbc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L354>`_
|
|
Size of the tbc array
|
|
|
|
|
|
`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L107>`_
|
|
Undocumented
|
|
|
|
|
|
`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L623>`_
|
|
Undocumented
|
|
|
|
|
|
`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1106>`_
|
|
Undocumented
|
|
|
|
|
|
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L81>`_
|
|
Address of the master qp_run socket
|
|
Example : tcp://130.120.229.139:12345
|
|
|
|
|
|
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L807>`_
|
|
Get a task from the task server
|
|
|
|
|
|
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L955>`_
|
|
Undocumented
|
|
|
|
|
|
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L979>`_
|
|
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#L1007>`_
|
|
Wait for the ZMQ state to be ready
|
|
|
|
|
|
`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L780>`_
|
|
Aborts a running parallel computation
|
|
|
|
|
|
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L4>`_
|
|
Context for the ZeroMQ library
|
|
|
|
|
|
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L913>`_
|
|
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_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L5>`_
|
|
Context for the ZeroMQ library
|
|
|
|
|
|
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L110>`_
|
|
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#L17>`_
|
|
Address of the qp_run socket
|
|
Example : tcp://130.120.229.139:12345
|
|
|
|
|
|
`zmq_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L6>`_
|
|
Undocumented
|
|
|
|
|
|
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L553>`_
|
|
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#L42>`_
|
|
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#L44>`_
|
|
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#L41>`_
|
|
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#L45>`_
|
|
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#L43>`_
|
|
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#L46>`_
|
|
Socket which pulls the results (2)
|
|
|
|
|
|
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L498>`_
|
|
Threads executing work through the ZeroMQ interface
|
|
|