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generators.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
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===================== Generators_CAS Module ===================== The generator determinants are those filtered by the ``cas_bitmask`` mask. Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. The active space is defined by the ``reference_bitmask``. Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_ Number of generator detetrminants `psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L35>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L34>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L78>`_ Memo to skip useless selectors `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L70>`_ Size of the select_max array Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ 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>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L3>`_ Number of generator detetrminants `psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L35>`_ 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_CAS/generators.irp.f#L34>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L78>`_ Memo to skip useless selectors `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L70>`_ Size of the select_max array