mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
83 lines
2.2 KiB
ReStructuredText
83 lines
2.2 KiB
ReStructuredText
===========
|
|
All_singles
|
|
===========
|
|
|
|
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart>`_
|
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
|
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
|
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
|
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
h_apply_just_1h_1p
|
|
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_just_1h_1p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_1h_1p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_1h_1p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_1h_1p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_just_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_just_mono_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_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_just_mono_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_just_mono_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`restart_more_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L1>`_
|
|
Generates and select single excitations
|
|
on the top of a given restart wave function
|
|
|
|
|
|
`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L11>`_
|
|
Undocumented
|
|
|