quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00

History

Thomas Applencourt 58b683ea81 Fix import		2015-06-04 17:37:43 +02:00
..
.gitignore	Mega cleaning.	2015-06-02 18:17:59 +02:00
cas_sd_selected.irp.f	n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance	2015-05-12 15:14:54 +02:00
cas_sd.irp.f	Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial	2015-06-03 18:33:35 +02:00
EZFIO.cfg	n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance	2015-05-12 15:14:54 +02:00
H_apply.irp.f	CAS-SD and CAS-SD selected	2015-04-09 10:57:15 +02:00
NEEDED_CHILDREN_MODULES	Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES	2015-04-30 18:56:04 +02:00
README.rst	update_readme.py and so one	2015-06-04 12:09:28 +02:00
tree_dependency.png	Fix include	2015-06-03 15:32:43 +02:00

README.rst

======================
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_16#L406>`_
  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_16#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_16#L263>`_
  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_16#L1842>`_
  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_16#L1358>`_
  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_16#L1661>`_
  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_16#L1112>`_
  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_16#L594>`_
  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_16#L917>`_
  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>`_