mirror of
https://github.com/LCPQ/quantum_package
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262 lines
6.4 KiB
ReStructuredText
262 lines
6.4 KiB
ReStructuredText
==============
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Full_CI Module
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==============
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Performs a perturbatively selected Full-CI.
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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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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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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
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Undocumented
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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_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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h_apply_pt2_mono_delta_rho
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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_pt2_mono_delta_rho_diexc
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Undocumented
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h_apply_pt2_mono_delta_rho_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_pt2_mono_delta_rho_diexcp
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Undocumented
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h_apply_pt2_mono_delta_rho_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_pt2_mono_di_delta_rho
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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_pt2_mono_di_delta_rho_diexc
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Undocumented
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h_apply_pt2_mono_di_delta_rho_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_pt2_mono_di_delta_rho_diexcp
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Undocumented
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h_apply_pt2_mono_di_delta_rho_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_select_mono_delta_rho
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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_select_mono_delta_rho_diexc
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Undocumented
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h_apply_select_mono_delta_rho_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_select_mono_delta_rho_diexcp
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Undocumented
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h_apply_select_mono_delta_rho_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_select_mono_di_delta_rho
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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_select_mono_di_delta_rho_diexc
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Undocumented
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h_apply_select_mono_di_delta_rho_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_select_mono_di_delta_rho_diexcp
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Undocumented
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h_apply_select_mono_di_delta_rho_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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`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
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Helper program to compute the PT2 in distributed mode.
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`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
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Undocumented
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`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
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Undocumented
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`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
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Undocumented
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