mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
.. | ||
.gitignore | ||
generators.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependency.png |
====================== Generators_full Module ====================== All the determinants of the wave function are generators. In this way, the Full CI space is explored. Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_ Max degree of excitation (respect to HF) of the generators `n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L3>`_ For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant `psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L26>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L25>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_ Memo to skip useless selectors `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_ Size of the select_max array