10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00
quantum_package/plugins/Full_CI/README.rst

168 lines
7.1 KiB
ReStructuredText
Raw Normal View History

2015-06-17 18:22:08 +02:00
==============
Full_CI Module
==============
Performs a perturbatively selected Full-CI.
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
Undocumented
2015-07-02 16:51:56 +02:00
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L521>`_
2015-06-17 18:22:08 +02:00
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_
2015-06-17 18:22:08 +02:00
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.
2015-07-02 16:51:56 +02:00
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_
2015-06-17 18:22:08 +02:00
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
2015-07-02 16:51:56 +02:00
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_
2015-06-17 18:22:08 +02:00
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
2015-07-16 10:40:57 +02:00
.. image:: tree_dependency.pdf
2015-06-17 18:22:08 +02:00
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_