mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 10:03:51 +01:00
84 lines
2.7 KiB
ReStructuredText
84 lines
2.7 KiB
ReStructuredText
======================
|
|
SingleDetMethod Module
|
|
======================
|
|
|
|
Include this module for single reference methods.
|
|
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/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/SingleRefMethod/generators.irp.f#L13>`_
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L12>`_
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L41>`_
|
|
Memo to skip useless selectors
|
|
|
|
|
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L49>`_
|
|
Size of select_max
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
|
|
|
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/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/plugins/SingleRefMethod/generators.irp.f#L13>`_
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L12>`_
|
|
For Single reference wave functions, the generator is the
|
|
Hartree-Fock determinant
|
|
|
|
|
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L41>`_
|
|
Memo to skip useless selectors
|
|
|
|
|
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L49>`_
|
|
Size of select_max
|
|
|