quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-14 01:53:55 +01:00

History

Anthony Scemama 8a87b924f9 Merge branch 'LCPQ-master' Conflicts: src/Integrals_Monoelec/pot_mo_ints.irp.f		2016-09-22 12:19:43 +02:00
..
all_1h_1p.irp.f	added tests for all_1h_1p	2016-02-16 12:34:04 +01:00
all_singles.irp.f	FOBO-SCF executable works	2016-03-11 23:27:39 +01:00
EZFIO.cfg	added tests for all_1h_1p	2016-02-16 12:34:04 +01:00
H_apply.irp.f	FOBO-SCF executable works	2016-03-11 23:27:39 +01:00
NEEDED_CHILDREN_MODULES	Extracting davidson from slater rules	2016-09-20 17:29:02 +02:00
README.rst	--amend	2016-09-22 12:15:20 +02:00

README.rst

===========
All_singles
===========

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


.. image:: tree_dependency.png

* `Generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

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


h_apply_just_1h_1p
  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_just_1h_1p_diexc
  Undocumented


h_apply_just_1h_1p_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_1h_1p_diexcp
  Undocumented


h_apply_just_1h_1p_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_just_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_just_mono_diexc
  Undocumented


h_apply_just_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_just_mono_diexcp
  Undocumented


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


`restart_more_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L1>`_
  Generates and select single excitations
  on the top of a given restart wave function


`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L11>`_
  Undocumented