mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 01:23:57 +01:00
176 lines
4.2 KiB
ReStructuredText
176 lines
4.2 KiB
ReStructuredText
==============
|
|
Full_CI Module
|
|
==============
|
|
|
|
Performs a perturbatively selected Full-CI.
|
|
|
|
|
|
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>`_
|
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
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
|
|
|
|
|
|
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
|
Undocumented
|
|
|