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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 23:23:57 +01:00
quantum_package/plugins/CAS_SD
2015-07-04 00:11:06 +02:00
..
.gitignore Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
cas_sd_selected.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
cas_sd.irp.f MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
EZFIO.cfg Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
H_apply.irp.f MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
NEEDED_CHILDREN_MODULES Move into plugins 2015-06-17 18:23:56 +02:00
README.rst Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
tree_dependency.png MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00

======================
CAS_SD_selected Module
======================

Selected CAS + SD module.

1) Set the different MO classes using the ``qp_set_mo_class`` command
2) Run the selected CAS+SD program

Documentation
=============

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

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


`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L408>`_
  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_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L264>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2586>`_
  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_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2100>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2404>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1854>`_
  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_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1334>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1658>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1116>`_
  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_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L596>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L920>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.

Needed Modules
==============

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

.. image:: tree_dependency.png

* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_