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plugins/Full_CI_ZMQ/README.rst
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plugins/Full_CI_ZMQ/README.rst
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
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* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
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* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
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Get a task from the task server
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`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L19>`_
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Undocumented
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`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
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Undocumented
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`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
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Connect to the task server and obtain the worker ID
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`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
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Undocumented
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`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
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Disconnect from the task server
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`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
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End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
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`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L419>`_
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Terminate socket on which the results are sent.
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`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L437>`_
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Terminate socket on which the results are sent.
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`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L456>`_
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Terminate socket on which the results are sent.
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`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L401>`_
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Terminate socket on which the results are sent.
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`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L790>`_
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Terminate the socket from the application to qp_run
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`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
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Undocumented
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`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
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Undocumented
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`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
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Undocumented
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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
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Undocumented
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`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
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Undocumented
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`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
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Undocumented
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`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
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Undocumented
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`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
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Undocumented
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`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
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Undocumented
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`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
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Undocumented
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`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
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Undocumented
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`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
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Undocumented
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`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
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Get a task from the task server
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h_apply_fci
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_diexc
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Undocumented
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h_apply_fci_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_diexcp
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Undocumented
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h_apply_fci_mono
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_mono_diexc
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Undocumented
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h_apply_fci_mono_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_mono_diexcp
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Undocumented
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h_apply_fci_mono_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_selection
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_no_selection_diexc
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Undocumented
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h_apply_fci_no_selection_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_selection_diexcp
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Undocumented
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h_apply_fci_no_selection_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_skip
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_no_skip_diexc
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Undocumented
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h_apply_fci_no_skip_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_no_skip_diexcp
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Undocumented
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h_apply_fci_no_skip_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_pt2
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_pt2_collector
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Collects results from the selection in an array of generators
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h_apply_fci_pt2_diexc
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Undocumented
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h_apply_fci_pt2_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_pt2_diexcp
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Undocumented
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h_apply_fci_pt2_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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h_apply_fci_pt2_slave
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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h_apply_fci_pt2_slave_inproc
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Computes a buffer using threads
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h_apply_fci_pt2_slave_tcp
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Computes a buffer over the network
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`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
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Undocumented
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`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
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Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
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`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L164>`_
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Socket on which the collector and the main communicate
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`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L224>`_
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Socket on which the results are sent. If thread is 1, use inproc
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`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
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Socket on which the results are sent. If thread is 1, use inproc
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`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L360>`_
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Socket to read the state published by the Task server
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`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L126>`_
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Socket on which the qp_run process replies
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`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
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Undocumented
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`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
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Undocumented
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`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
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Undocumented
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`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
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Undocumented
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`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
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Undocumented
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`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
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Undocumented
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`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
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Address of the qp_run socket
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Example : tcp://130.120.229.139:12345
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`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L67>`_
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Socket which pulls the results (2)
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`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
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Undocumented
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`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
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Undocumented
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`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
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Undocumented
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`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
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Undocumented
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`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
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Select determinants connected to i_det by H
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`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
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Undocumented
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`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
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Helper program to compute the PT2 in distributed mode.
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`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
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Undocumented
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`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
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Undocumented
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`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
|
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Undocumented
|
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|
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`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
|
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Undocumented
|
||||
|
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|
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`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
|
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Undocumented
|
||||
|
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|
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`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
|
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Undocumented
|
||||
|
||||
|
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`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
|
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Undocumented
|
||||
|
||||
|
||||
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
|
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Address of the master qp_run socket
|
||||
Example : tcp://130.120.229.139:12345
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||||
|
||||
|
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`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>`_
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||||
Undocumented
|
||||
|
||||
|
||||
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
|
||||
Undocumented
|
||||
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||||
|
||||
`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.
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||||
|
||||
|
||||
`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
|
||||
|
||||
322
src/Davidson/README.rst
Normal file
322
src/Davidson/README.rst
Normal file
|
|
@ -0,0 +1,322 @@
|
|||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
|
||||
N_states lowest eigenvalues of the CI matrix
|
||||
|
||||
|
||||
`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
|
||||
Temporary arrays for parallel davidson
|
||||
.br
|
||||
Touched in davidson_miniserver_get
|
||||
|
||||
|
||||
`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
|
||||
Size of the arrays for Davidson
|
||||
.br
|
||||
Touched in davidson_miniserver_get
|
||||
|
||||
|
||||
`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
|
||||
Temporary arrays for parallel davidson
|
||||
.br
|
||||
Touched in davidson_miniserver_get
|
||||
|
||||
|
||||
`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
N_st_diag : Number of states in which H is diagonalized
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L56>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
S2_jj : specific diagonal S^2 matrix elements
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
|
||||
Max number of Davidson iterations
|
||||
|
||||
|
||||
`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
|
||||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
|
||||
Ordering function for determinants
|
||||
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
|
||||
Select all the determinants with the lowest energy as a starting point.
|
||||
|
||||
|
||||
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L180>`_
|
||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
.br
|
||||
S2_jj : array of <j|S^2|j>
|
||||
|
||||
|
||||
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
||||
n_states_diag
|
||||
|
||||
|
||||
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
|
||||
Energy of the current wave function
|
||||
|
||||
|
||||
`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
|
||||
Thresholds of Davidson's algorithm
|
||||
|
||||
|
||||
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
|
||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
|
||||
|
||||
`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
|
||||
Undocumented
|
||||
|
||||
Loading…
Reference in New Issue
Block a user