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e3114aa566
quantum_package/plugins/Full_CI
History
Anthony Scemama e3114aa566 Added dummy selection
2016-09-28 21:14:35 +02:00
..
.gitignore --amend 2016-09-22 12:15:20 +02:00
EZFIO.cfg Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
full_ci_no_skip.irp.f Distributed PT2 2016-02-19 00:20:28 +01:00
full_ci.irp.f Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
H_apply.irp.f Added dummy selection 2016-09-28 21:14:35 +02:00
NEEDED_CHILDREN_MODULES Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
README.rst Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
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>`_

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_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


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.


`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
  Helper program to compute the PT2 in distributed mode.


`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
  Undocumented


`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
  Undocumented


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