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.. | ||
.gitignore | ||
cisd_sc2_selection.irp.f | ||
EZFIO.cfg | ||
H_apply.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependency.png |
======================== CISD_SC2_selected Module ======================== Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_ Undocumented `h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1253>`_ 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_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L767>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1946>`_ 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_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1460>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1765>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1072>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L521>`_ 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_sc2_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L326>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_