mirror of
https://github.com/LCPQ/quantum_package
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.. | ||
dump_fci_iterations_value.irp.f | ||
energy.irp.f | ||
EZFIO.cfg | ||
fci_zmq_nos.irp.f | ||
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>`_ * `FourIdx <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx>`_ * `MPI <http://github.com/LCPQ/quantum_package/tree/master/src/MPI>`_ 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#L471>`_ Undocumented `add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L739>`_ 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#L33>`_ Undocumented `assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L13>`_ Undocumented `bitstring_to_list_in_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1174>`_ 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#L508>`_ Undocumented `comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L383>`_ Undocumented `connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L646>`_ 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#L20>`_ Undocumented `disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L694>`_ Disconnect from the task server `do_carlo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L156>`_ Undocumented `dump_fci_iterations_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/dump_fci_iterations_value.irp.f#L1>`_ Undocumented `end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L597>`_ 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#L434>`_ 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#L454>`_ 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#L480>`_ 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#L414>`_ 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#L1007>`_ 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#L582>`_ Undocumented `first_det_of_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L510>`_ Undocumented `first_det_of_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L509>`_ 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#L423>`_ Undocumented `get_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L453>`_ Undocumented `get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1028>`_ Undocumented `get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L856>`_ Undocumented `get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L738>`_ Undocumented `get_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L390>`_ Undocumented `get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L229>`_ Undocumented `get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L163>`_ Undocumented `get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L104>`_ Undocumented `get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L24>`_ Undocumented `get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L82>`_ Undocumented `get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L871>`_ Get a task from the task server `get_tasks_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L933>`_ Get multiple tasks 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 `merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L52>`_ 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#L516>`_ 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#L169>`_ 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#L229>`_ 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#L310>`_ 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#L373>`_ 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#L131>`_ 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#L1088>`_ Undocumented `past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1104>`_ 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#L191>`_ Undocumented `pt2_cweight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L506>`_ Undocumented `pt2_cweight_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L507>`_ 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#L356>`_ 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#L184>`_ Undocumented `pt2_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L72>`_ Undocumented `pt2_stoch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch.irp.f#L1>`_ Undocumented `pt2_stoch_istate <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L496>`_ State for stochatsic PT2 `pt2_weight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L505>`_ Undocumented `pt2_weight_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L572>`_ Inverse of pt2_weight array `pt2_workload <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L194>`_ Undocumented `pull_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L139>`_ Undocumented `pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L168>`_ Undocumented `push_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L86>`_ Undocumented `push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L109>`_ 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#L68>`_ Socket which pulls the results (2) `run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch.irp.f#L9>`_ Undocumented `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#L50>`_ Undocumented `select_singles_and_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L258>`_ 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#L110>`_ 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#L103>`_ Undocumented `size_tbc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L415>`_ Size of the tbc array `sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L113>`_ Undocumented `splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L647>`_ Undocumented `spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1130>`_ Undocumented `switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L85>`_ 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#L799>`_ Get a task from the task server `tasks_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L830>`_ 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#L1111>`_ Undocumented `wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1135>`_ 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#L1163>`_ 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#L771>`_ 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#L1030>`_ 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_delete_tasks <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1067>`_ 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_get_dvector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/put_get.irp.f#L39>`_ Get psi_coef from the qp_run scheduler `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#L118>`_ 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_put_dvector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/put_get.irp.f#L1>`_ Put the X vector on the qp_run scheduler `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#L568>`_ 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#L46>`_ 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#L48>`_ 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#L45>`_ 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#L49>`_ 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#L47>`_ 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#L50>`_ Socket which pulls the results (2) `zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L508>`_ Threads executing work through the ZeroMQ interface