quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00

History

Anthony Scemama 87109fb96b Fixed EZFIO		2019-02-05 21:59:26 +01:00
..
EZFIO.cfg	Moved threshold_perturbation_pt2	2016-11-10 14:24:54 +01:00
full_ci.irp.f	Removed do_pt2_end for do_pt2	2017-06-26 19:12:44 +02:00
H_apply.irp.f	Fixed old FCI:	2017-12-08 17:07:28 +01:00
NEEDED_CHILDREN_MODULES	Revert "merge with main branch"	2017-04-20 08:48:06 +02:00
README.rst	Fixed EZFIO	2019-02-05 21:59:26 +01:00
target_pt2.irp.f	Distributed PT2	2016-02-19 00:20:28 +01:00
tree_dependency.png	Save Mono integrals to disk	2016-09-22 11:28:27 +02:00
var_pt2_ratio.irp.f	Selection criterion fixed in var_pt2_ratio	2016-07-05 14:03:03 +02:00

README.rst

==============
Full_CI Module
==============

Performs a perturbatively selected Full-CI.


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>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_

Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci.irp.f#L1>`_
  Undocumented


h_apply_fci
  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_fci_diexc
  Undocumented


h_apply_fci_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_fci_diexcp
  Undocumented


h_apply_fci_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_fci_mono_diexc
  Undocumented


h_apply_fci_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_fci_mono_diexcp
  Undocumented


h_apply_fci_mono_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_fci_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_fci_no_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_fci_no_selection_diexc
  Undocumented


h_apply_fci_no_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_fci_no_selection_diexcp
  Undocumented


h_apply_fci_no_selection_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_fci_pt2
  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_fci_pt2_diexc
  Undocumented


h_apply_fci_pt2_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_fci_pt2_diexcp
  Undocumented


h_apply_fci_pt2_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
  Undocumented