mirror of
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| .. | ||
| .gitignore | ||
| ddci.irp.f | ||
| EZFIO.cfg | ||
| H_apply.irp.f | ||
| NEEDED_CHILDREN_MODULES | ||
| README.rst | ||
| tree_dependency.png | ||
==================== DDCI_selected Module ==================== Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `ddci <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/ddci.irp.f#L1>`_ Undocumented `h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1271>`_ 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_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L776>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1086>`_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L530>`_ 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_ddci_selection_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1>`_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L331>`_ 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. `ddci <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/ddci.irp.f#L1>`_ Undocumented h_apply_ddci_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_ddci_pt2_diexc Undocumented h_apply_ddci_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_ddci_pt2_diexcp Undocumented h_apply_ddci_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_ddci_selection 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_ddci_selection_diexc Undocumented h_apply_ddci_selection_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_ddci_selection_diexcp Undocumented h_apply_ddci_selection_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.