mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
51 lines
1.7 KiB
ReStructuredText
51 lines
1.7 KiB
ReStructuredText
======================
|
|
Generators_full Module
|
|
======================
|
|
|
|
All the determinants of the wave function are generators. In this way, the Full CI
|
|
space is explored.
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
|
|
Max degree of excitation (respect to HF) of the generators
|
|
|
|
|
|
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
|
|
For Single reference wave functions, the number of generators is 1 : the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L26>`_
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L25>`_
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L66>`_
|
|
Memo to skip useless selectors
|
|
|
|
|
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_
|
|
Size of the select_max array
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
|
|