mirror of
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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. 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/Full_CI/full_ci_no_skip.irp.f#L1>`_ Undocumented `h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#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_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#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_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_ 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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_ 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/src/Full_CI/var_pt2_ratio.irp.f#L1>`_ Undocumented 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_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_