mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
86 lines
2.5 KiB
ReStructuredText
86 lines
2.5 KiB
ReStructuredText
CISD
|
|
====
|
|
|
|
This is a test directory which builds a CISD by setting the follwoing rules:
|
|
|
|
* The only generator determinant is the Hartee-Fock (single-reference method)
|
|
* All generated determinants are included in the wave function (no perturbative
|
|
selection)
|
|
|
|
These rules are set in the ``H_apply.irp.f`` file.
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L414>`_
|
|
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_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L1>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L269>`_
|
|
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
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
h_apply_cisd
|
|
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_cisd_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_cisd_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_cisd_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_cisd_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|