120 lines
4.4 KiB
ReStructuredText
120 lines
4.4 KiB
ReStructuredText
=======================
|
|
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.
|
|
|
|
`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.
|
|
|
|
|
|
`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.
|
|
|
|
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>`_
|
|
|
|
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>`_
|
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
|
|
|
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.
|
|
|
|
|
|
`inv_norm_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L71>`_
|
|
Undocumented
|
|
|
|
|
|
`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.
|
|
|
|
|
|
`norm_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L70>`_
|
|
Undocumented
|
|
|
|
|
|
`overwrite_w_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/overwrite_with_cas.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_non_ref_coef_interm_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L95>`_
|
|
Undocumented
|
|
|
|
|
|
`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_interm_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L85>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_ref_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
|
|
1/psi_ref_coef
|
|
|
|
|
|
`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L45>`_
|
|
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#L44>`_
|
|
Projection of the CAS wave function on the restart wave function.
|
|
|