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quantum_package/plugins/Full_CI
History
Anthony Scemama 98f3692f4c Merged scemama-master
2017-04-20 19:18:16 +02:00
..
EZFIO.cfg Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +01:00
full_ci_no_skip.irp.f conflicts minimized for merge 2016-11-02 17:39:39 +01:00
full_ci.irp.f Fixes before merge 2017-04-20 17:35:50 +02:00
H_apply.irp.f Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
NEEDED_CHILDREN_MODULES Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
README.rst Update documetation... 2016-11-01 17:07:55 -05:00
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_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_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_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_collector
  Collects results from the selection in an array of generators


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_fci_pt2_slave
  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_slave_inproc
  Computes a buffer using threads


h_apply_fci_pt2_slave_tcp
  Computes a buffer over the network


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