10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-07 22:53:57 +01:00
quantum_package/plugins/Full_CI
2015-11-08 21:37:50 +01:00
..
.gitignore Update readme 2015-11-08 21:02:55 +01:00
EZFIO.cfg Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
full_ci_no_skip.irp.f pouet 2015-06-29 11:15:47 +02:00
full_ci.irp.f minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
H_apply.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
NEEDED_CHILDREN_MODULES Move into plugins 2015-06-17 18:23:56 +02:00
README.rst Shells in README 2015-11-08 21:37:50 +01:00
target_pt2.irp.f Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
tree_dependency.png Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
var_pt2_ratio.irp.f Move into plugins 2015-06-17 18:23:56 +02:00

==============
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>`_

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_no_skip.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_skip
  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_skip_diexc
  Undocumented


h_apply_fci_no_skip_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_skip_diexcp
  Undocumented


h_apply_fci_no_skip_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.


h_apply_pt2_mono_delta_rho
  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_pt2_mono_delta_rho_diexc
  Undocumented


h_apply_pt2_mono_delta_rho_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_pt2_mono_delta_rho_diexcp
  Undocumented


h_apply_pt2_mono_delta_rho_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_pt2_mono_di_delta_rho
  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_pt2_mono_di_delta_rho_diexc
  Undocumented


h_apply_pt2_mono_di_delta_rho_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_pt2_mono_di_delta_rho_diexcp
  Undocumented


h_apply_pt2_mono_di_delta_rho_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_select_mono_delta_rho
  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_select_mono_delta_rho_diexc
  Undocumented


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


h_apply_select_mono_delta_rho_diexcp
  Undocumented


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


h_apply_select_mono_di_delta_rho
  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_select_mono_di_delta_rho_diexc
  Undocumented


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


h_apply_select_mono_di_delta_rho_diexcp
  Undocumented


h_apply_select_mono_di_delta_rho_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