mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 06:21:45 +02:00
.. | ||
dump_fci_iterations_value.irp.f | ||
energy.irp.f | ||
EZFIO.cfg | ||
fci_zmq.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
pt2_slave.irp.f | ||
pt2_stoch_routines.irp.f | ||
pt2_stoch.irp.f | ||
README.rst | ||
run_pt2_slave.irp.f | ||
run_selection_slave.irp.f | ||
selection_buffer.irp.f | ||
selection_davidson_slave.irp.f | ||
selection_slave.irp.f | ||
selection_types.f90 | ||
selection.irp.f | ||
target_pt2_ratio_zmq.irp.f | ||
target_pt2_zmq.irp.f | ||
tree_dependency.png | ||
zmq_selection.irp.f |
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