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.. | ||
all_1h_1p_singles.irp.f | ||
all_1h_1p.irp.f | ||
all_singles.irp.f | ||
EZFIO.cfg | ||
H_apply.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependency.png |
=========== All_singles =========== Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_ * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_ * `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/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. h_apply_just_1h_1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_just_1h_1p_diexc Undocumented h_apply_just_1h_1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_1h_1p_diexcp Undocumented h_apply_just_1h_1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_just_mono_diexc Undocumented h_apply_just_mono_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono_diexcp Undocumented h_apply_just_mono_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `restart_more_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L1>`_ Generates and select single excitations on the top of a given restart wave function `routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L11>`_ Undocumented