mirror of
https://github.com/LCPQ/quantum_package
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| .. | ||
| .gitignore | ||
| EZFIO.cfg | ||
| full_ci_no_skip.irp.f | ||
| full_ci.irp.f | ||
| H_apply.irp.f | ||
| NEEDED_CHILDREN_MODULES | ||
| README.rst | ||
| target_pt2.irp.f | ||
| tree_dependency.png | ||
| var_pt2_ratio.irp.f | ||
============== Full_CI Module ============== Performs a perturbatively selected Full-CI. 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_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_ 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/Full_CI/full_ci_no_skip.irp.f#L1>`_ Undocumented h_apply_fci 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_fci_diexc Undocumented h_apply_fci_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_diexcp Undocumented h_apply_fci_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_fci_mono_diexc Undocumented h_apply_fci_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_fci_mono_diexcp Undocumented h_apply_fci_mono_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_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_fci_no_skip_diexc Undocumented h_apply_fci_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_fci_no_skip_diexcp Undocumented h_apply_fci_no_skip_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_fci_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_fci_pt2_diexc Undocumented h_apply_fci_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_fci_pt2_diexcp Undocumented h_apply_fci_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_pt2_mono_delta_rho 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_mono_delta_rho_diexc Undocumented h_apply_pt2_mono_delta_rho_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_pt2_mono_delta_rho_diexcp Undocumented h_apply_pt2_mono_delta_rho_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_pt2_mono_di_delta_rho 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_mono_di_delta_rho_diexc Undocumented h_apply_pt2_mono_di_delta_rho_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_pt2_mono_di_delta_rho_diexcp Undocumented h_apply_pt2_mono_di_delta_rho_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_select_mono_delta_rho 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_select_mono_delta_rho_diexc Undocumented h_apply_select_mono_delta_rho_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_select_mono_delta_rho_diexcp Undocumented h_apply_select_mono_delta_rho_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_select_mono_di_delta_rho 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_select_mono_di_delta_rho_diexc Undocumented h_apply_select_mono_di_delta_rho_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_select_mono_di_delta_rho_diexcp Undocumented h_apply_select_mono_di_delta_rho_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_ Undocumented