2015-07-13 18:00:38 +02:00
|
|
|
=======================
|
|
|
|
|
Psiref_threshold Module
|
|
|
|
|
=======================
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Reference wave function is defined as all determinants with coefficients
|
|
|
|
|
such that | c_i/c_max | > threshold.
|
|
|
|
|
|
|
|
|
|
Documentation
|
|
|
|
|
=============
|
|
|
|
|
|
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
2015-07-28 18:57:43 +02:00
|
|
|
`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L5>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L6>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L3>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L4>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
2015-09-08 15:29:05 +02:00
|
|
|
|
|
|
|
|
`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L30>`_
|
|
|
|
|
Projection of the CAS wave function on the restart wave function.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L29>`_
|
|
|
|
|
Projection of the CAS wave function on the restart wave function.
|
|
|
|
|
|
2015-07-13 18:00:38 +02:00
|
|
|
Needed Modules
|
|
|
|
|
==============
|
|
|
|
|
|
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
|
|
|
|
|
|
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
|
|
|
|
|
|
2015-09-11 15:30:44 +02:00
|
|
|
Needed Modules
|
|
|
|
|
==============
|
|
|
|
|
.. Do not edit this section It was auto-generated
|
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
|
|
|
|
|
|
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
|
|
|
|
|
|
|
|
|
Documentation
|
|
|
|
|
=============
|
|
|
|
|
.. Do not edit this section It was auto-generated
|
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L5>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L6>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L3>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L4>`_
|
|
|
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
|
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L30>`_
|
|
|
|
|
Projection of the CAS wave function on the restart wave function.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
|
|
|
|
|
Projection of the CAS wave function on the restart wave function.
|
|
|
|
|
|
