mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-30 00:44:28 +02:00
60 lines
2.3 KiB
ReStructuredText
60 lines
2.3 KiB
ReStructuredText
====================
|
|
DDCI_selected Module
|
|
====================
|
|
|
|
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/DDCI_selected/ddci.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1267>`_
|
|
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_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L774>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1083>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L528>`_
|
|
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_ddci_selection_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L330>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `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_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
|
|