mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
118 lines
3.3 KiB
ReStructuredText
118 lines
3.3 KiB
ReStructuredText
==========
|
|
MP2 Module
|
|
==========
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
`h_apply_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L487>`_
|
|
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_mp2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L1>`_
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`h_apply_mp2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L305>`_
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
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>`_
|
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
|
|
|
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
|
* `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_mp2
|
|
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_mp2_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mp2_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mp2_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mp2_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mp2_selection
|
|
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_mp2_selection_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mp2_selection_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mp2_selection_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mp2_selection_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`mp2_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2_wf.irp.f#L1>`_
|
|
Save the MP2 wave function
|
|
|