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====
MRCC
====
Multi-Reference coupled cluser module:
A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
Using this module requires to have a selected CAS-SD wave function.
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>`_
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
Undocumented
`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
Undocumented
`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
Undocumented
`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
Undocumented
`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
Undocumented
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
Undocumented
`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
Undocumented
`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
Undocumented
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
Undocumented
`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
Undocumented
`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
Undocumented
`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
Undocumented
`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
Undocumented
`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
Undocumented
`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
Undocumented
`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
Undocumented
`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
Undocumented
`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
Undocumented
`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
Undocumented
`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
Undocumented
`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
Undocumented
`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
Undocumented
`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
Undocumented
`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
Undocumented
`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
Undocumented
`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
lambda type
`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
Undocumented
`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
Undocumented
`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
Undocumented
`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
Undocumented
`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
Collects results from the AO integral calculation
`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
Task for parallel MR-SC2
`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
Task for parallel MR-SC2
`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
Task for parallel MR-SC2
`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
Undocumented
`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
Maximum number of dressed CI iterations
`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
Undocumented
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
Undocumented
`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
Push integrals in the push socket
`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
Push integrals in the push socket
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
Undocumented
`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
Undocumented
`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
Undocumented
`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
Undocumented
`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
Undocumented
`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
Threshold on the convergence of the dressed CI energy