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| .. | ||
| .gitignore | ||
| cas_s_selected.irp.f | ||
| cas_s.irp.f | ||
| cas_sd_selected.irp.f | ||
| cas_sd.irp.f | ||
| EZFIO.cfg | ||
| H_apply.irp.f | ||
| NEEDED_CHILDREN_MODULES | ||
| README.rst | ||
| tree_dependency.png | ||
====================== CAS_SD_selected Module ====================== Selected CAS + SD module. 1) Set the different MO classes using the ``qp_set_mo_class`` command 2) Run the selected CAS+SD program Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_ Undocumented `h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L414>`_ 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_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L269>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2610>`_ 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_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2118>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2427>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1872>`_ 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_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1346>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1675>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1128>`_ 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_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L602>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L931>`_ 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 * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_ * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/cas_sd_selected.irp.f#L1>`_ Undocumented h_apply_cas_sd 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_cas_sd_diexc Undocumented h_apply_cas_sd_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_diexcp Undocumented h_apply_cas_sd_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_pt2 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_cas_sd_pt2_diexc Undocumented h_apply_cas_sd_pt2_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_pt2_diexcp Undocumented h_apply_cas_sd_pt2_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_selected 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_cas_sd_selected_diexc Undocumented h_apply_cas_sd_selected_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_selected_diexcp Undocumented h_apply_cas_sd_selected_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_selected_no_skip 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_cas_sd_selected_no_skip_diexc Undocumented h_apply_cas_sd_selected_no_skip_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_cas_sd_selected_no_skip_diexcp Undocumented h_apply_cas_sd_selected_no_skip_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.