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quantum_package/plugins/Full_CI_ZMQ
History
Anthony Scemama b157f952fb Optimization in selection
2017-09-25 14:10:20 +02:00
..
dump_fci_iterations_value.f90 Added save iterations to Full_CI_ZMQ (#203) 2017-06-27 20:30:09 +02:00
energy.irp.f Compiles with gfortran 2017-04-12 15:05:48 +02:00
EZFIO.cfg Update EZFIO.cfg 2017-07-11 17:15:11 -05:00
fci_zmq.irp.f Added save iterations to Full_CI_ZMQ (#203) 2017-06-27 20:30:09 +02:00
NEEDED_CHILDREN_MODULES Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
pt2_slave.irp.f Fixed davidson slave 2017-05-17 22:49:15 +02:00
pt2_stoch_routines.irp.f Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
pt2_stoch.irp.f Fixed bug in selection 2017-05-11 10:56:33 +02:00
README.rst Update documetation... 2016-11-01 17:07:55 -05:00
run_pt2_slave.irp.f Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
run_selection_slave.irp.f Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
selection_buffer.irp.f Debug in push/pull 2017-05-10 22:09:53 +02:00
selection_davidson_slave.irp.f Fixed MP2_wf 2017-05-31 02:03:29 +02:00
selection_slave.irp.f Increase precision in MOs for qmcpack 2017-07-19 23:35:00 +00:00
selection_types.f90 Accelerated selection 2017-03-30 01:13:27 +02:00
selection.irp.f Optimization in selection 2017-09-25 14:10:20 +02:00
target_pt2_ratio_zmq.irp.f Amazing new things 2017-01-18 16:06:23 +01:00
target_pt2_zmq.irp.f Introduces PT2max ZMQ 2016-12-26 17:11:44 +01:00
tree_dependency.png Update documetation... 2016-11-01 17:07:55 -05:00
zmq_selection.irp.f phasemask is integer*4 2017-05-19 14:21:21 +02:00

README.rst 

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>`_
* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_

Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
  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#L19>`_
  Undocumented


`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
  Undocumented


`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
  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


`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
  Disconnect from the task server


`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
  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#L419>`_
  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#L437>`_
  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#L456>`_
  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#L401>`_
  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#L790>`_
  Terminate the socket from the application to qp_run


`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
  Undocumented


`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
  Undocumented


`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
  Undocumented


`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
  Undocumented


`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
  Undocumented


`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
  Undocumented


`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
  Undocumented


`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
  Undocumented


`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
  Undocumented


`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
  Undocumented


`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
  Undocumented


`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
  Undocumented


`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
  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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
  Undocumented


`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
  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#L164>`_
  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#L224>`_
  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#L360>`_
  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#L126>`_
  Socket on which the qp_run process replies


`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
  Undocumented


`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
  Undocumented


`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
  Undocumented


`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
  Undocumented


`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
  Undocumented


`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
  Undocumented


`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
  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#L67>`_
  Socket which pulls the results (2)


`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#L19>`_
  Undocumented


`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
  Undocumented


`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
  Undocumented


`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
  Select determinants connected to i_det by H


`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
  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/fci_zmq.irp.f#L160>`_
  Undocumented


`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
  Undocumented


`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
  Undocumented


`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
  Undocumented


`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
  Undocumented


`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
  Undocumented


`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
  Undocumented


`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
  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#L708>`_
  Get a task from the task server


`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
  Update energy when it is received from ZMQ


`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