Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation `_ * `Selectors_full `_ * `Generators_full `_ * `ZMQ `_ * `Full_CI `_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `add_task_to_taskserver `_ Get a task from the task server `add_to_selection_buffer `_ Undocumented `assert `_ Undocumented `connect_to_taskserver `_ Connect to the task server and obtain the worker ID `create_selection_buffer `_ Undocumented `disconnect_from_taskserver `_ Disconnect from the task server `end_parallel_job `_ End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' `end_zmq_pair_socket `_ Terminate socket on which the results are sent. `end_zmq_pull_socket `_ Terminate socket on which the results are sent. `end_zmq_push_socket `_ Terminate socket on which the results are sent. `end_zmq_sub_socket `_ Terminate socket on which the results are sent. `end_zmq_to_qp_run_socket `_ Terminate the socket from the application to qp_run `fci_zmq `_ Undocumented `fill_buffer_double `_ Undocumented `fill_buffer_single `_ Undocumented `full_ci `_ Undocumented `get_d0 `_ Undocumented `get_d1 `_ Undocumented `get_d2 `_ Undocumented `get_m0 `_ Undocumented `get_m1 `_ Undocumented `get_m2 `_ Undocumented `get_mask_phase `_ Undocumented `get_phase_bi `_ Undocumented `get_task_from_taskserver `_ Get a task from the task server h_apply_fci Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_fci_diexc Undocumented h_apply_fci_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_diexcp Undocumented h_apply_fci_mono Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_fci_mono_diexc Undocumented h_apply_fci_mono_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_mono_diexcp Undocumented h_apply_fci_mono_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_no_selection Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_fci_no_selection_diexc Undocumented h_apply_fci_no_selection_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_no_selection_diexcp Undocumented h_apply_fci_no_selection_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_no_skip Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_fci_no_skip_diexc Undocumented h_apply_fci_no_skip_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_no_skip_diexcp Undocumented h_apply_fci_no_skip_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_pt2 Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_fci_pt2_collector Collects results from the selection in an array of generators h_apply_fci_pt2_diexc Undocumented h_apply_fci_pt2_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_pt2_diexcp Undocumented h_apply_fci_pt2_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_pt2_slave Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_fci_pt2_slave_inproc Computes a buffer using threads h_apply_fci_pt2_slave_tcp Computes a buffer over the network `integral8 `_ Undocumented `new_parallel_job `_ Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' `new_zmq_pair_socket `_ Socket on which the collector and the main communicate `new_zmq_pull_socket `_ Socket on which the results are sent. If thread is 1, use inproc `new_zmq_push_socket `_ Socket on which the results are sent. If thread is 1, use inproc `new_zmq_sub_socket `_ Socket to read the state published by the Task server `new_zmq_to_qp_run_socket `_ Socket on which the qp_run process replies `past_d1 `_ Undocumented `past_d2 `_ Undocumented `provide_everything `_ Undocumented `psi_phasemask `_ Undocumented `pull_selection_results `_ Undocumented `push_selection_results `_ Undocumented `qp_run_address `_ Address of the qp_run socket Example : tcp://130.120.229.139:12345 `reset_zmq_addresses `_ Socket which pulls the results (2) `run_selection_slave `_ Undocumented `run_wf `_ Undocumented `select_connected `_ Undocumented `select_doubles `_ Undocumented `select_singles `_ Select determinants connected to i_det by H `selection_collector `_ Undocumented `selection_slave `_ Helper program to compute the PT2 in distributed mode. `selection_slave_inproc `_ Undocumented `selection_slave_tcp `_ Undocumented `sort_selection_buffer `_ Undocumented `splash_p `_ Undocumented `splash_pq `_ Undocumented `spot_hasbeen `_ Undocumented `spot_isinwf `_ Undocumented `switch_qp_run_to_master `_ Address of the master qp_run socket Example : tcp://130.120.229.139:12345 `task_done_to_taskserver `_ Get a task from the task server `update_energy `_ Update energy when it is received from ZMQ `var_pt2_ratio_run `_ Undocumented `wait_for_next_state `_ Undocumented `wait_for_state `_ Wait for the ZMQ state to be ready `wait_for_states `_ Wait for the ZMQ state to be ready `zmq_context `_ Context for the ZeroMQ library `zmq_delete_task `_ 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 `_ Return the value of the ZMQ port from the corresponding integer `zmq_port_start `_ Address of the qp_run socket Example : tcp://130.120.229.139:12345 `zmq_selection `_ Undocumented `zmq_set_running `_ Set the job to Running in QP-run `zmq_socket_pair_inproc_address `_ Socket which pulls the results (2) `zmq_socket_pull_inproc_address `_ Socket which pulls the results (2) `zmq_socket_pull_tcp_address `_ Socket which pulls the results (2) `zmq_socket_push_inproc_address `_ Socket which pulls the results (2) `zmq_socket_push_tcp_address `_ Socket which pulls the results (2) `zmq_socket_sub_tcp_address `_ Socket which pulls the results (2) `zmq_state `_ Threads executing work through the ZeroMQ interface