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Fixing doc in double
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@ -4,166 +4,6 @@ Full_CI Module
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Performs a perturbatively selected Full-CI.
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Performs a perturbatively selected Full-CI.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
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Undocumented
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L521>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
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Undocumented
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Needed Modules
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Needed Modules
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==============
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==============
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@ -16,38 +16,6 @@ Needed Modules
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
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Max degree of excitation (respect to HF) of the generators
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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
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For Single reference wave functions, the number of generators is 1 : the
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Hartree-Fock determinant
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`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L26>`_
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L25>`_
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L66>`_
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Memo to skip useless selectors
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`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_
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Size of the select_max array
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Needed Modules
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Needed Modules
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==============
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==============
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.. Do not edit this section It was auto-generated
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.. Do not edit this section It was auto-generated
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@ -15,144 +15,6 @@ Needed Modules
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
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Alpha Fock matrix in AO basis set
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`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
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Alpha Fock matrix in AO basis set
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`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L13>`_
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Create an MO guess if no MOs are present in the EZFIO directory
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`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
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Undocumented
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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Diagonal Fock matrix in the MO basis
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`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
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diagonal element of the fock matrix calculated as the sum over all the interactions
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with all the electrons in the RHF determinant
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diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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Diagonal Fock matrix in the MO basis
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
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Fock matrix on the MO basis
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
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Fock matrix in AO basis set
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
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Fock matrix on the MO basis
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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| F-K | F + K/2 | F |
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|---------------------------------|
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| F + K/2 | F | F - K/2 |
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|---------------------------------|
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| F | F - K/2 | F + K |
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.br
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F = 1/2 (Fa + Fb)
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.br
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K = Fb - Fa
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.br
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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| F-K | F + K/2 | F |
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|---------------------------------|
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| F + K/2 | F | F - K/2 |
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|---------------------------------|
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| F | F - K/2 | F + K |
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.br
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F = 1/2 (Fa + Fb)
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.br
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K = Fb - Fa
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.br
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
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Undocumented
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`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
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Undocumented
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
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|
||||||
S^-1 Density matrix in the AO basis S^-1
|
|
||||||
|
|
||||||
|
|
||||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
|
||||||
S^-1 x Alpha density matrix in the AO basis x S^-1
|
|
||||||
|
|
||||||
|
|
||||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
|
||||||
S^-1 Beta density matrix in the AO basis x S^-1
|
|
||||||
|
|
||||||
|
|
||||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
|
||||||
Hartree-Fock energy
|
|
||||||
|
|
||||||
|
|
||||||
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
|
|
||||||
Build the MOs using the extended Huckel model
|
|
||||||
|
|
||||||
|
|
||||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
|
||||||
Initial MO guess. Can be [ Huckel | HCore ]
|
|
||||||
|
|
||||||
|
|
||||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L6>`_
|
|
||||||
Maximum number of SCF iterations
|
|
||||||
|
|
||||||
|
|
||||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L38>`_
|
|
||||||
Run SCF calculation
|
|
||||||
|
|
||||||
|
|
||||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L1>`_
|
|
||||||
Produce `Hartree_Fock` MO orbital
|
|
||||||
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
||||||
output: hartree_fock.energy
|
|
||||||
optional: mo_basis.mo_coef
|
|
||||||
|
|
||||||
|
|
||||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
|
||||||
Threshold on the convergence of the Hartree Fock energy
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -78,289 +78,6 @@ Needed Modules
|
|||||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L6>`_
|
|
||||||
If true, compute the PT2 at the end of the selection
|
|
||||||
|
|
||||||
|
|
||||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
|
|
||||||
Fill the H_apply buffer with determiants for the selection
|
|
||||||
|
|
||||||
|
|
||||||
`max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/exc_max.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
|
||||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
|
||||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
|
||||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
|
||||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
|
||||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
|
||||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
|
||||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
|
||||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
|
||||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
|
||||||
routine.
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/delta_rho_perturbation.irp.f#L1>`_
|
|
||||||
compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
|
|
||||||
.br
|
|
||||||
for the various n_st states, at various level of theory.
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
|
|
||||||
.br
|
|
||||||
H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
|
|
||||||
.br
|
|
||||||
To get the contribution of the first order :
|
|
||||||
.br
|
|
||||||
<O_1> = sum(over i) e_2_pert(i)
|
|
||||||
.br
|
|
||||||
To get the contribution of the diagonal elements of the second order :
|
|
||||||
.br
|
|
||||||
[ <O_0> + <O_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/dipole_moment.irp.f#L1>`_
|
|
||||||
compute the perturbatibe contribution to the dipole moment of one determinant
|
|
||||||
.br
|
|
||||||
for the various n_st states, at various level of theory.
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)>
|
|
||||||
.br
|
|
||||||
H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert>
|
|
||||||
.br
|
|
||||||
To get the contribution of the first order :
|
|
||||||
.br
|
|
||||||
<Z_1> = sum(over i) e_2_pert(i)
|
|
||||||
.br
|
|
||||||
To get the contribution of the diagonal elements of the second order :
|
|
||||||
.br
|
|
||||||
[ <Z_0> + <Z_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
|
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
|
||||||
.br
|
|
||||||
for the various N_st states.
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L45>`_
|
|
||||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
|
||||||
.br
|
|
||||||
for the various N_st states.
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
|
||||||
.br
|
|
||||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L186>`_
|
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
|
||||||
.br
|
|
||||||
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L87>`_
|
|
||||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
|
||||||
.br
|
|
||||||
for the various N_st states,
|
|
||||||
.br
|
|
||||||
but with the correction in the denominator
|
|
||||||
.br
|
|
||||||
comming from the interaction of that determinant with all the others determinants
|
|
||||||
.br
|
|
||||||
that can be repeated by repeating all the double excitations
|
|
||||||
.br
|
|
||||||
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
|
|
||||||
.br
|
|
||||||
that could be repeated to this determinant.
|
|
||||||
.br
|
|
||||||
In addition, for the perturbative energetic contribution you have the standard second order
|
|
||||||
.br
|
|
||||||
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
|
|
||||||
.br
|
|
||||||
and also the purely projected contribution
|
|
||||||
.br
|
|
||||||
H_pert_diag = <HF|H|det_pert> c_pert
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L2>`_
|
|
||||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
|
||||||
.br
|
|
||||||
for the various N_st states,
|
|
||||||
.br
|
|
||||||
but with the correction in the denominator
|
|
||||||
.br
|
|
||||||
comming from the interaction of that determinant with all the others determinants
|
|
||||||
.br
|
|
||||||
that can be repeated by repeating all the double excitations
|
|
||||||
.br
|
|
||||||
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
|
|
||||||
.br
|
|
||||||
that could be repeated to this determinant.
|
|
||||||
.br
|
|
||||||
In addition, for the perturbative energetic contribution you have the standard second order
|
|
||||||
.br
|
|
||||||
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
|
|
||||||
.br
|
|
||||||
and also the purely projected contribution
|
|
||||||
.br
|
|
||||||
H_pert_diag = <HF|H|det_pert> c_pert
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_single.irp.f#L1>`_
|
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
|
||||||
.br
|
|
||||||
for the various N_st states.
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L28>`_
|
|
||||||
The selection process stops when the largest PT2 (for all the state) is lower
|
|
||||||
than pt2_max in absolute value
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
|
|
||||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
|
||||||
.br
|
|
||||||
for the various n_st states.
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L87>`_
|
|
||||||
Remove determinants with small contributions. N_states is assumed to be
|
|
||||||
provided.
|
|
||||||
|
|
||||||
|
|
||||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L156>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L74>`_
|
|
||||||
Threshold to select determinants. Set by selection routines.
|
|
||||||
|
|
||||||
|
|
||||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L76>`_
|
|
||||||
Threshold to select determinants. Set by selection routines.
|
|
||||||
|
|
||||||
|
|
||||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L75>`_
|
|
||||||
Threshold to select determinants. Set by selection routines.
|
|
||||||
|
|
||||||
|
|
||||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L51>`_
|
|
||||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
|
||||||
is equal to var_pt2_ratio
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -12,146 +12,6 @@ Needed Modules
|
|||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L61>`_
|
|
||||||
array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
|
||||||
for all the z points that are given (N_z_pts)
|
|
||||||
|
|
||||||
|
|
||||||
`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L130>`_
|
|
||||||
array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
|
||||||
for one specific z point
|
|
||||||
|
|
||||||
|
|
||||||
`average_position <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L1>`_
|
|
||||||
average_position(1) = <psi_det|X|psi_det>
|
|
||||||
average_position(2) = <psi_det|Y|psi_det>
|
|
||||||
average_position(3) = <psi_det|Z|psi_det>
|
|
||||||
|
|
||||||
|
|
||||||
`average_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L27>`_
|
|
||||||
average_spread(1) = <psi_det|X^2|psi_det>
|
|
||||||
average_spread(2) = <psi_det|Y^2|psi_det>
|
|
||||||
average_spread(3) = <psi_det|Z^2|psi_det>
|
|
||||||
|
|
||||||
|
|
||||||
`delta_z <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L4>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`diag_o1_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L91>`_
|
|
||||||
Computes <i|O1|i>
|
|
||||||
|
|
||||||
|
|
||||||
`diag_o1_mat_elem_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L210>`_
|
|
||||||
Computes <i|O1(alpha) -O1(beta)|i>
|
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L240>`_
|
|
||||||
Filters out the determinants that are not connected through PURE
|
|
||||||
.br
|
|
||||||
MONO EXCITATIONS OPERATORS (a^{\dagger}j a_i)
|
|
||||||
.br
|
|
||||||
returns the array idx which contains the index of the
|
|
||||||
.br
|
|
||||||
determinants in the array key1 that interact
|
|
||||||
.br
|
|
||||||
via some PURE MONO EXCITATIONS OPERATORS
|
|
||||||
.br
|
|
||||||
idx(0) is the number of determinants that interact with key1
|
|
||||||
|
|
||||||
|
|
||||||
`get_average <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/average.irp.f#L1>`_
|
|
||||||
computes the average value of a pure MONO ELECTRONIC OPERATOR
|
|
||||||
whom integrals on the MO basis are stored in "array"
|
|
||||||
and with the density is stored in "density"
|
|
||||||
|
|
||||||
|
|
||||||
`i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L1>`_
|
|
||||||
Returns <i|O1|j> where i and j are determinants
|
|
||||||
and O1 is a ONE BODY OPERATOR
|
|
||||||
array is the array of the mono electronic operator
|
|
||||||
on the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`i_o1_j_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L158>`_
|
|
||||||
Returns <i|O1(alpha) - O1(beta)|j> where i and j are determinants
|
|
||||||
and O1 is a ONE BODY OPERATOR
|
|
||||||
array is the array of the mono electronic operator
|
|
||||||
on the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`i_o1_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L52>`_
|
|
||||||
<key|O1|psi> for the various Nstates
|
|
||||||
and O1 is a ONE BODY OPERATOR
|
|
||||||
array is the array of the mono electronic operator
|
|
||||||
on the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`i_o1_psi_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L119>`_
|
|
||||||
<key|O1(alpha) - O1(beta)|psi> for the various Nstates
|
|
||||||
and O1 is a ONE BODY OPERATOR
|
|
||||||
array is the array of the mono electronic operator
|
|
||||||
on the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L118>`_
|
|
||||||
fortran unit for the writing of the integrated delta_rho
|
|
||||||
|
|
||||||
|
|
||||||
`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L15>`_
|
|
||||||
.br
|
|
||||||
integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
|
||||||
chosen
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L212>`_
|
|
||||||
.br
|
|
||||||
integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
|
||||||
on the MO basis
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L184>`_
|
|
||||||
.br
|
|
||||||
array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
|
||||||
on the MO basis
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L3>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`test_average_value_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L25>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`test_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L56>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`z_max <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L3>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`z_min <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L2>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/ezfio_interface.irp.f#L6>`_
|
|
||||||
z point on which the integrated delta rho is calculated
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -13,179 +13,6 @@ Needed Modules
|
|||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L33>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L4>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L34>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L31>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L35>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L3>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L32>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L29>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L30>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L8>`_
|
|
||||||
For Single reference wave functions, the number of selectors is 1 : the
|
|
||||||
Hartree-Fock determinant
|
|
||||||
|
|
||||||
|
|
||||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L5>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L30>`_
|
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L64>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L31>`_
|
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L65>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L51>`_
|
|
||||||
Diagonal elements of the H matrix for each selectors
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L66>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -37,11 +37,8 @@ D_KEY = {"needed_module": header_format("Needed Modules"),
|
|||||||
|
|
||||||
URL = "http://github.com/LCPQ/quantum_package/tree/master/src"
|
URL = "http://github.com/LCPQ/quantum_package/tree/master/src"
|
||||||
|
|
||||||
# d[Path] ={humain, needed_module, documentation}
|
|
||||||
d_readme = defaultdict(dict)
|
|
||||||
|
|
||||||
|
def fetch_splitted_data(d_readme, l_module_readme):
|
||||||
def fetch_splitted_data(l_module_readme):
|
|
||||||
"""Read the README.rst file and split it in strings:
|
"""Read the README.rst file and split it in strings:
|
||||||
* The documentation
|
* The documentation
|
||||||
* The needed modules
|
* The needed modules
|
||||||
@ -110,7 +107,7 @@ def extract_doc(root_module, provider):
|
|||||||
return "\n".join(result) + "\n"
|
return "\n".join(result) + "\n"
|
||||||
|
|
||||||
|
|
||||||
def update_documentation(root_module, d_readme):
|
def update_documentation(d_readmen, root_module):
|
||||||
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
|
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
|
||||||
|
|
||||||
IRP_info = namedtuple('IRP_info', ["module", "file", "provider", "line"])
|
IRP_info = namedtuple('IRP_info', ["module", "file", "provider", "line"])
|
||||||
@ -171,8 +168,11 @@ if __name__ == '__main__':
|
|||||||
else:
|
else:
|
||||||
l_module_readme = arguments["<module_path>"]
|
l_module_readme = arguments["<module_path>"]
|
||||||
|
|
||||||
|
# d[Path] ={humain, needed_module, documentation}
|
||||||
|
d_readme = defaultdict(dict)
|
||||||
|
|
||||||
try:
|
try:
|
||||||
fetch_splitted_data(l_module_readme)
|
fetch_splitted_data(d_readme, l_module_readme)
|
||||||
except IOError:
|
except IOError:
|
||||||
print l_module_readme, "is not a module and/or",
|
print l_module_readme, "is not a module and/or",
|
||||||
print "have not a `README.rst` file inside"
|
print "have not a `README.rst` file inside"
|
||||||
@ -180,7 +180,7 @@ if __name__ == '__main__':
|
|||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
update_needed(d_readme)
|
update_needed(d_readme)
|
||||||
update_documentation(root_module, d_readme)
|
update_documentation(d_readme, root_module)
|
||||||
|
|
||||||
for path, d in d_readme.iteritems():
|
for path, d in d_readme.iteritems():
|
||||||
|
|
||||||
|
@ -40,144 +40,6 @@ Needed Modules
|
|||||||
|
|
||||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
|
|
||||||
AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
|
|
||||||
|
|
||||||
|
|
||||||
`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
|
|
||||||
Coefficients including the AO normalization
|
|
||||||
|
|
||||||
|
|
||||||
`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
|
|
||||||
Sorted primitives to accelerate 4 index MO transformation
|
|
||||||
|
|
||||||
|
|
||||||
`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
|
|
||||||
Transposed ao_coef_normalized_ordered
|
|
||||||
|
|
||||||
|
|
||||||
`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
|
|
||||||
expo for each primitive of each ao_basis
|
|
||||||
|
|
||||||
|
|
||||||
`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
|
|
||||||
Sorted primitives to accelerate 4 index MO transformation
|
|
||||||
|
|
||||||
|
|
||||||
`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
|
|
||||||
Transposed ao_expo_ordered
|
|
||||||
|
|
||||||
|
|
||||||
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
|
|
||||||
ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
|
||||||
|
|
||||||
|
|
||||||
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
|
|
||||||
ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
|
||||||
|
|
||||||
|
|
||||||
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
|
|
||||||
MD5 key characteristic of the AO basis
|
|
||||||
|
|
||||||
|
|
||||||
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
|
|
||||||
Index of the nuclei on which the ao is centered
|
|
||||||
|
|
||||||
|
|
||||||
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
|
|
||||||
number of ao
|
|
||||||
|
|
||||||
|
|
||||||
`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
|
|
||||||
Number of atomic orbitals align
|
|
||||||
|
|
||||||
|
|
||||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
|
|
||||||
Overlap between atomic basis functions:
|
|
||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
|
||||||
|
|
||||||
|
|
||||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L65>`_
|
|
||||||
Overlap between absolute value of atomic basis functions:
|
|
||||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
|
||||||
|
|
||||||
|
|
||||||
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L2>`_
|
|
||||||
Overlap between atomic basis functions:
|
|
||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
|
||||||
|
|
||||||
|
|
||||||
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L3>`_
|
|
||||||
Overlap between atomic basis functions:
|
|
||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
|
||||||
|
|
||||||
|
|
||||||
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L4>`_
|
|
||||||
Overlap between atomic basis functions:
|
|
||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
|
||||||
|
|
||||||
|
|
||||||
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
|
|
||||||
power for each dimension for each ao_basis
|
|
||||||
|
|
||||||
|
|
||||||
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
|
|
||||||
Number of primitives per atomic orbital
|
|
||||||
|
|
||||||
|
|
||||||
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
|
|
||||||
Number of primitives per atomic orbital aligned
|
|
||||||
|
|
||||||
|
|
||||||
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
|
|
||||||
character corresponding to the "L" value of an AO orbital
|
|
||||||
|
|
||||||
|
|
||||||
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
|
|
||||||
Number of AOs per atom
|
|
||||||
|
|
||||||
|
|
||||||
`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/dimensions_integrals.irp.f#L2>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/dimensions_integrals.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
|
|
||||||
List of AOs attached on each atom
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
|
|
||||||
Index of the shell type Aos and of the corresponding Aos
|
|
||||||
Per convention, for P,D,F and G AOs, we take the index
|
|
||||||
of the AO with the the corresponding power in the "X" axis
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
|
|
||||||
Number of AOs per atom
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
|
|
||||||
Index of the shell type Aos and of the corresponding Aos
|
|
||||||
Per convention, for P,D,F and G AOs, we take the index
|
|
||||||
of the AO with the the corresponding power in the "X" axis
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -44,130 +44,6 @@ Needed Modules
|
|||||||
|
|
||||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
|
|
||||||
Transform a bit string to a string in hexadecimal format for printing
|
|
||||||
|
|
||||||
|
|
||||||
`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
|
|
||||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
|
||||||
|
|
||||||
|
|
||||||
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_
|
|
||||||
Transform a bit string to a string for printing
|
|
||||||
|
|
||||||
|
|
||||||
`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L173>`_
|
|
||||||
Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
|
||||||
|
|
||||||
|
|
||||||
`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
|
|
||||||
Bitmask to include all possible single excitations from Hartree-Fock
|
|
||||||
|
|
||||||
|
|
||||||
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
|
|
||||||
Subroutine to print the content of a determinant in '+-' notation and
|
|
||||||
hexadecimal representation.
|
|
||||||
|
|
||||||
|
|
||||||
`debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_
|
|
||||||
Subroutine to print the content of a determinant in '+-' notation and
|
|
||||||
hexadecimal representation.
|
|
||||||
|
|
||||||
|
|
||||||
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
|
|
||||||
Bitmask to include all possible MOs
|
|
||||||
|
|
||||||
|
|
||||||
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
|
|
||||||
Bitmasks for generator determinants.
|
|
||||||
(N_int, alpha/beta, hole/particle, generator).
|
|
||||||
.br
|
|
||||||
3rd index is :
|
|
||||||
.br
|
|
||||||
* 1 : hole for single exc
|
|
||||||
.br
|
|
||||||
* 2 : particle for single exc
|
|
||||||
.br
|
|
||||||
* 3 : hole for 1st exc of double
|
|
||||||
.br
|
|
||||||
* 4 : particle for 1st exc of double
|
|
||||||
.br
|
|
||||||
* 5 : hole for 2nd exc of double
|
|
||||||
.br
|
|
||||||
* 6 : particle for 2nd exc of double
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
|
|
||||||
Hartree Fock bit mask
|
|
||||||
|
|
||||||
|
|
||||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L211>`_
|
|
||||||
Current bitmask for the generators
|
|
||||||
|
|
||||||
|
|
||||||
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L193>`_
|
|
||||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
|
||||||
|
|
||||||
|
|
||||||
`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
|
|
||||||
Returns the physical string "string(N_int,2)" from the array of
|
|
||||||
occupations "list(N_int*bit_kind_size,2)
|
|
||||||
|
|
||||||
|
|
||||||
`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_
|
|
||||||
Number of bitmasks for CAS
|
|
||||||
|
|
||||||
|
|
||||||
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
|
|
||||||
Number of bitmasks for generators
|
|
||||||
|
|
||||||
|
|
||||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
|
|
||||||
Number of 64-bit integers needed to represent determinants as binary strings
|
|
||||||
|
|
||||||
|
|
||||||
`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
|
|
||||||
Subroutine to print the content of a determinant using the '+-' notation
|
|
||||||
|
|
||||||
|
|
||||||
`print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
|
|
||||||
Subroutine to print the content of a determinant using the '+-' notation
|
|
||||||
|
|
||||||
|
|
||||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
|
|
||||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
|
||||||
|
|
||||||
|
|
||||||
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
|
|
||||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -37,882 +37,6 @@ Needed Modules
|
|||||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_
|
|
||||||
Needed for diag_H_mat_elem
|
|
||||||
|
|
||||||
|
|
||||||
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
|
|
||||||
Max and min values of the coefficients
|
|
||||||
|
|
||||||
|
|
||||||
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
|
|
||||||
Max and min values of the coefficients
|
|
||||||
|
|
||||||
|
|
||||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1007>`_
|
|
||||||
Needed for diag_H_mat_elem
|
|
||||||
|
|
||||||
|
|
||||||
`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/excitations_utils.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
|
|
||||||
Energy of the reference bitmask used in Slater rules
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
|
|
||||||
N_states lowest eigenvalues of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L26>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
|
|
||||||
N_states_diag lowest eigenvalues of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
|
|
||||||
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L255>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L103>`_
|
|
||||||
Copies the H_apply buffer to psi_coef.
|
|
||||||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
|
||||||
|
|
||||||
|
|
||||||
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L416>`_
|
|
||||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
|
|
||||||
True if the Davidson algorithm is converged
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
|
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
|
|
||||||
Davidson diagonalization.
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit number for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L68>`_
|
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
||||||
.br
|
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
|
|
||||||
Max number of Davidson iterations
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
|
|
||||||
Max number of Davidson sizes
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
|
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
||||||
|
|
||||||
|
|
||||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
|
|
||||||
Decodes the exc arrays returned by get_excitation.
|
|
||||||
h1,h2 : Holes
|
|
||||||
p1,p2 : Particles
|
|
||||||
s1,s2 : Spins (1:alpha, 2:beta)
|
|
||||||
degree : Degree of excitation
|
|
||||||
|
|
||||||
|
|
||||||
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
|
|
||||||
det_coef
|
|
||||||
|
|
||||||
|
|
||||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1138>`_
|
|
||||||
Build connection proxy between determinants
|
|
||||||
|
|
||||||
|
|
||||||
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
|
||||||
det_num
|
|
||||||
|
|
||||||
|
|
||||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
|
|
||||||
det_occ
|
|
||||||
|
|
||||||
|
|
||||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L1>`_
|
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
|
||||||
|
|
||||||
|
|
||||||
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/det_svd.irp.f#L1>`_
|
|
||||||
Computes the SVD of the Alpha x Beta determinant coefficient matrix
|
|
||||||
|
|
||||||
|
|
||||||
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
|
|
||||||
Transform a determinant to an occupation pattern
|
|
||||||
|
|
||||||
|
|
||||||
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
|
|
||||||
Diagonalization algorithm (Davidson or Lapack)
|
|
||||||
|
|
||||||
|
|
||||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L900>`_
|
|
||||||
Computes <i|H|i>
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
|
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
|
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L45>`_
|
|
||||||
Replace the coefficients of the CI states_diag by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L1>`_
|
|
||||||
Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
|
|
||||||
on key_in
|
|
||||||
ispin = 1 == alpha
|
|
||||||
ispin = 2 == beta
|
|
||||||
i_ok = 1 == the excitation is possible
|
|
||||||
i_ok = -1 == the excitation is not possible
|
|
||||||
|
|
||||||
|
|
||||||
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L40>`_
|
|
||||||
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
|
|
||||||
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
|
|
||||||
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
|
|
||||||
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
|
|
||||||
for a given couple of hole/particle excitations i.
|
|
||||||
|
|
||||||
|
|
||||||
`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L48>`_
|
|
||||||
Expected value of S2 : S*(S+1)
|
|
||||||
|
|
||||||
|
|
||||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L258>`_
|
|
||||||
Fill the H_apply buffer with determiants for CISD
|
|
||||||
|
|
||||||
|
|
||||||
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L423>`_
|
|
||||||
Returns a determinant with only the 3 highest electrons
|
|
||||||
|
|
||||||
|
|
||||||
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
|
|
||||||
Filters out the determinants that are not connected by H
|
|
||||||
.br
|
|
||||||
returns the array idx which contains the index of the
|
|
||||||
.br
|
|
||||||
determinants in the array key1 that interact
|
|
||||||
.br
|
|
||||||
via the H operator with key2.
|
|
||||||
.br
|
|
||||||
idx(0) is the number of determinants that interact with key1
|
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L163>`_
|
|
||||||
Filters out the determinants that are not connected by H
|
|
||||||
returns the array idx which contains the index of the
|
|
||||||
determinants in the array key1 that interact
|
|
||||||
via the H operator with key2.
|
|
||||||
.br
|
|
||||||
idx(0) is the number of determinants that interact with key1
|
|
||||||
key1 should come from psi_det_sorted_ab.
|
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L293>`_
|
|
||||||
returns the array idx which contains the index of the
|
|
||||||
.br
|
|
||||||
determinants in the array key1 that interact
|
|
||||||
.br
|
|
||||||
via the H operator with key2.
|
|
||||||
.br
|
|
||||||
idx(0) is the number of determinants that interact with key1
|
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L392>`_
|
|
||||||
standard filter_connected_i_H_psi but returns in addition
|
|
||||||
.br
|
|
||||||
the array of the index of the non connected determinants to key1
|
|
||||||
.br
|
|
||||||
in order to know what double excitation can be repeated on key1
|
|
||||||
.br
|
|
||||||
idx_repeat(0) is the number of determinants that can be used
|
|
||||||
.br
|
|
||||||
to repeat the excitations
|
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
|
|
||||||
Filters out the determinants that are not connected by H
|
|
||||||
returns the array idx which contains the index of the
|
|
||||||
determinants in the array key1 that interact
|
|
||||||
via the H operator with key2.
|
|
||||||
idx(0) is the number of determinants that interact with key1
|
|
||||||
.br
|
|
||||||
Determinants are taken from the psi_det_sorted_ab array
|
|
||||||
|
|
||||||
|
|
||||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L471>`_
|
|
||||||
Create a wave function from all possible alpha x beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
|
|
||||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
|
||||||
|
|
||||||
|
|
||||||
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
|
|
||||||
Returns the excitation operators between two determinants and the phase
|
|
||||||
|
|
||||||
|
|
||||||
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1>`_
|
|
||||||
Returns the excitation degree between two determinants
|
|
||||||
|
|
||||||
|
|
||||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L816>`_
|
|
||||||
Applies get_excitation_degree to an array of determinants
|
|
||||||
|
|
||||||
|
|
||||||
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L141>`_
|
|
||||||
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
|
|
||||||
|
|
||||||
|
|
||||||
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L223>`_
|
|
||||||
Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
|
||||||
|
|
||||||
|
|
||||||
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L50>`_
|
|
||||||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
|
||||||
|
|
||||||
|
|
||||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
|
|
||||||
Returns the excitation operator between two singly excited determinants and the phase
|
|
||||||
|
|
||||||
|
|
||||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1055>`_
|
|
||||||
Returns a list of occupation numbers from a bitstring
|
|
||||||
|
|
||||||
|
|
||||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
|
|
||||||
Returns <S^2>
|
|
||||||
|
|
||||||
|
|
||||||
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
|
|
||||||
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|
||||||
Uninitialized. Filled by H_apply subroutines.
|
|
||||||
|
|
||||||
|
|
||||||
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L16>`_
|
|
||||||
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|
||||||
Uninitialized. Filled by H_apply subroutines.
|
|
||||||
|
|
||||||
|
|
||||||
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/utils.irp.f#L1>`_
|
|
||||||
H matrix on the basis of the slater determinants defined by psi_det
|
|
||||||
|
|
||||||
|
|
||||||
`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
|
|
||||||
Computes v_0 = H|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
|
|
||||||
Returns <i|H|j> where i and j are determinants
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
|
|
||||||
Returns <i|H|j> where i and j are determinants
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L631>`_
|
|
||||||
<key|H|psi> for the various Nstates
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L713>`_
|
|
||||||
<key|H|psi> for the various Nstate
|
|
||||||
.br
|
|
||||||
returns in addition
|
|
||||||
.br
|
|
||||||
the array of the index of the non connected determinants to key1
|
|
||||||
.br
|
|
||||||
in order to know what double excitation can be repeated on key1
|
|
||||||
.br
|
|
||||||
idx_repeat(0) is the number of determinants that can be used
|
|
||||||
.br
|
|
||||||
to repeat the excitations
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L760>`_
|
|
||||||
<key|H|psi> for the various Nstate
|
|
||||||
.br
|
|
||||||
returns in addition
|
|
||||||
.br
|
|
||||||
the array of the index of the non connected determinants to key1
|
|
||||||
.br
|
|
||||||
in order to know what double excitation can be repeated on key1
|
|
||||||
.br
|
|
||||||
idx_repeat(0) is the number of determinants that can be used
|
|
||||||
.br
|
|
||||||
to repeat the excitations
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L666>`_
|
|
||||||
<key|H|psi> for the various Nstates
|
|
||||||
|
|
||||||
|
|
||||||
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
|
|
||||||
CAS wave function, defined from the application of the CAS bitmask on the
|
|
||||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
|
|
||||||
Set of determinants which are not part of the CAS, defined from the application
|
|
||||||
of the CAS bitmask on the determinants.
|
|
||||||
idx_non_cas gives the indice of the determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L388>`_
|
|
||||||
Returns an integer*8 as :
|
|
||||||
.br
|
|
||||||
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
|
||||||
.br
|
|
||||||
|0<--- i1 ---><--- i2 ---><--- i3 --->|
|
|
||||||
.br
|
|
||||||
It encodes the value of the indices of the 3 highest MOs
|
|
||||||
in descending order
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_
|
|
||||||
True if the determinant ``det`` is in the wave function
|
|
||||||
|
|
||||||
|
|
||||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L3>`_
|
|
||||||
Energy of the reference bitmask used in Slater rules
|
|
||||||
|
|
||||||
|
|
||||||
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L251>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L32>`_
|
|
||||||
Maximum degree of excitation in the wf
|
|
||||||
|
|
||||||
|
|
||||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L2>`_
|
|
||||||
Energy of the reference bitmask used in Slater rules
|
|
||||||
|
|
||||||
|
|
||||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1130>`_
|
|
||||||
Number of integers to represent the connections between determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
|
||||||
Number of determinants in the wave function
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L4>`_
|
|
||||||
Unique alpha determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L80>`_
|
|
||||||
Unique beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L6>`_
|
|
||||||
CAS wave function, defined from the application of the CAS bitmask on the
|
|
||||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L50>`_
|
|
||||||
Max number of determinants in the wave function
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L94>`_
|
|
||||||
Maximum number of determinants diagonalized by Jacobi
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
|
|
||||||
Max number of determinants in the wave function when you select for a given property
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
|
|
||||||
Set of determinants which are not part of the CAS, defined from the application
|
|
||||||
of the CAS bitmask on the determinants.
|
|
||||||
idx_non_cas gives the indice of the determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L31>`_
|
|
||||||
Number of double excitation bitmasks
|
|
||||||
|
|
||||||
|
|
||||||
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L143>`_
|
|
||||||
array of the occ_pattern present in the wf
|
|
||||||
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
|
||||||
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
|
||||||
|
|
||||||
|
|
||||||
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L8>`_
|
|
||||||
Number of single excitation bitmasks
|
|
||||||
|
|
||||||
|
|
||||||
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L72>`_
|
|
||||||
Number of states to consider
|
|
||||||
|
|
||||||
|
|
||||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
|
|
||||||
Number of states to consider for the diagonalization
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L4>`_
|
|
||||||
Energy of the reference bitmask used in Slater rules
|
|
||||||
|
|
||||||
|
|
||||||
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L18>`_
|
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
|
||||||
|
|
||||||
|
|
||||||
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L42>`_
|
|
||||||
Generate all possible determinants for a give occ_pattern
|
|
||||||
|
|
||||||
|
|
||||||
`occ_pattern_to_dets_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L20>`_
|
|
||||||
Number of possible determinants for a given occ_pattern
|
|
||||||
|
|
||||||
|
|
||||||
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L164>`_
|
|
||||||
One-body density matrix
|
|
||||||
|
|
||||||
|
|
||||||
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L1>`_
|
|
||||||
Alpha and beta one-body density matrix for each state
|
|
||||||
|
|
||||||
|
|
||||||
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L2>`_
|
|
||||||
Alpha and beta one-body density matrix for each state
|
|
||||||
|
|
||||||
|
|
||||||
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
|
|
||||||
Alpha and beta one-body density matrix for each state
|
|
||||||
|
|
||||||
|
|
||||||
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L81>`_
|
|
||||||
Alpha and beta one-body density matrix for each state
|
|
||||||
|
|
||||||
|
|
||||||
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L172>`_
|
|
||||||
rho(alpha) - rho(beta)
|
|
||||||
|
|
||||||
|
|
||||||
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L182>`_
|
|
||||||
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
|
||||||
|
|
||||||
|
|
||||||
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
|
|
||||||
Contribution of determinants to the state-averaged density
|
|
||||||
|
|
||||||
|
|
||||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
||||||
|
|
||||||
|
|
||||||
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
|
|
||||||
CAS wave function, defined from the application of the CAS bitmask on the
|
|
||||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L4>`_
|
|
||||||
CAS wave function, defined from the application of the CAS bitmask on the
|
|
||||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
|
|
||||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
|
|
||||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L227>`_
|
|
||||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
|
||||||
is empty
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L449>`_
|
|
||||||
Max and min values of the coefficients
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
|
|
||||||
Max and min values of the coefficients
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
|
||||||
They are sorted by determinants interpreted as integers. Useful
|
|
||||||
to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
|
|
||||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
|
||||||
is empty
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L27>`_
|
|
||||||
List of alpha determinants of psi_det
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L3>`_
|
|
||||||
Unique alpha determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L41>`_
|
|
||||||
List of beta determinants of psi_det
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L79>`_
|
|
||||||
Unique beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L47>`_
|
|
||||||
Size of the psi_det/psi_coef arrays
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L301>`_
|
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L467>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L332>`_
|
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
|
||||||
They are sorted by determinants interpreted as integers. Useful
|
|
||||||
to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
|
|
||||||
Set of determinants which are not part of the CAS, defined from the application
|
|
||||||
of the CAS bitmask on the determinants.
|
|
||||||
idx_non_cas gives the indice of the determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
|
|
||||||
Set of determinants which are not part of the CAS, defined from the application
|
|
||||||
of the CAS bitmask on the determinants.
|
|
||||||
idx_non_cas gives the indice of the determinant in psi_det.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
|
|
||||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
|
|
||||||
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L142>`_
|
|
||||||
array of the occ_pattern present in the wf
|
|
||||||
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
|
||||||
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
|
|
||||||
SVD wave function
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L512>`_
|
|
||||||
SVD wave function
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L513>`_
|
|
||||||
SVD wave function
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
|
|
||||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
|
|
||||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
|
|
||||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
|
|
||||||
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
|
|
||||||
|
|
||||||
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L598>`_
|
|
||||||
Reads the determinants from the EZFIO file
|
|
||||||
|
|
||||||
|
|
||||||
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
|
|
||||||
If true, read the wave function from the EZFIO file
|
|
||||||
|
|
||||||
|
|
||||||
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L102>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L1>`_
|
|
||||||
Energy of the reference bitmask used in Slater rules
|
|
||||||
|
|
||||||
|
|
||||||
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L190>`_
|
|
||||||
Removes duplicate determinants in the wave function.
|
|
||||||
|
|
||||||
|
|
||||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L48>`_
|
|
||||||
Resizes the H_apply buffer of proc iproc. The buffer lock should
|
|
||||||
be set before calling this function.
|
|
||||||
|
|
||||||
|
|
||||||
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L7>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
|
|
||||||
Force the wave function to be an eigenfunction of S^2
|
|
||||||
|
|
||||||
|
|
||||||
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
|
|
||||||
array of the averaged values of the S^2 operator on the various states
|
|
||||||
|
|
||||||
|
|
||||||
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L36>`_
|
|
||||||
z component of the Spin
|
|
||||||
|
|
||||||
|
|
||||||
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L37>`_
|
|
||||||
z component of the Spin
|
|
||||||
|
|
||||||
|
|
||||||
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L196>`_
|
|
||||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L645>`_
|
|
||||||
Save the wave function into the EZFIO file
|
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L664>`_
|
|
||||||
Save the wave function into the EZFIO file
|
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L655>`_
|
|
||||||
Save the wave function into the EZFIO file
|
|
||||||
|
|
||||||
|
|
||||||
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
|
|
||||||
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L17>`_
|
|
||||||
single_exc_bitmask(:,1,i) is the bitmask for holes
|
|
||||||
single_exc_bitmask(:,2,i) is the bitmask for particles
|
|
||||||
for a given couple of hole/particle excitations i.
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
|
||||||
Determinants on which we apply <i|H|j>.
|
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
|
||||||
then by the 3 highest electrons in the beta part to accelerate
|
|
||||||
the research of connected determinants.
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L346>`_
|
|
||||||
Determinants are sorted are sorted according to their det_search_key.
|
|
||||||
Useful to accelerate the search of a random determinant in the wave
|
|
||||||
function.
|
|
||||||
|
|
||||||
|
|
||||||
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
|
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
|
||||||
|
|
||||||
|
|
||||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L207>`_
|
|
||||||
Weights in the state-average calculation of the density matrix
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
|
||||||
convergence of the correlation energy of SC2 iterations
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
|
|
||||||
Thresholds on generators (fraction of the norm)
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L6>`_
|
|
||||||
Thresholds on selectors (fraction of the norm)
|
|
||||||
|
|
||||||
|
|
||||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L305>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -28,27 +28,6 @@ Needed Modules
|
|||||||
|
|
||||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
|
|
||||||
Numbers of electrons alpha ("up")
|
|
||||||
|
|
||||||
|
|
||||||
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_
|
|
||||||
Numbers of electrons beta ("down")
|
|
||||||
|
|
||||||
|
|
||||||
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
|
|
||||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
|
||||||
|
|
||||||
|
|
||||||
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
|
|
||||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -21,287 +21,6 @@ Needed Modules
|
|||||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
|
|
||||||
Adds integrals to tha MO map according to some bitmask
|
|
||||||
|
|
||||||
|
|
||||||
`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1>`_
|
|
||||||
integral of the AO basis <ik|jl> or (ij|kl)
|
|
||||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
|
||||||
|
|
||||||
|
|
||||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L489>`_
|
|
||||||
Needed to compute Schwartz inequalities
|
|
||||||
|
|
||||||
|
|
||||||
`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L107>`_
|
|
||||||
integral of the AO basis <ik|jl> or (ij|kl)
|
|
||||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
|
||||||
|
|
||||||
|
|
||||||
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L322>`_
|
|
||||||
Map of Atomic integrals
|
|
||||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
|
||||||
|
|
||||||
|
|
||||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
|
|
||||||
AO integrals
|
|
||||||
|
|
||||||
|
|
||||||
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
|
|
||||||
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
|
||||||
|
|
||||||
|
|
||||||
`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L279>`_
|
|
||||||
Computes the product of l values of i,j,k,and l
|
|
||||||
|
|
||||||
|
|
||||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`bielec_integrals_index_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L36>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
|
|
||||||
Frees the memory of the AO map
|
|
||||||
|
|
||||||
|
|
||||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L399>`_
|
|
||||||
Frees the memory of the MO map
|
|
||||||
|
|
||||||
|
|
||||||
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L290>`_
|
|
||||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
|
||||||
|
|
||||||
|
|
||||||
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
|
|
||||||
Read/Write AO integrals from/to disk [ Write | Read | None ]
|
|
||||||
|
|
||||||
|
|
||||||
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
|
|
||||||
Read/Write MO integrals from/to disk [ Write | Read | None ]
|
|
||||||
|
|
||||||
|
|
||||||
`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L6>`_
|
|
||||||
Compute integrals on the fly
|
|
||||||
|
|
||||||
|
|
||||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L3>`_
|
|
||||||
Save to disk the $ao integrals
|
|
||||||
|
|
||||||
|
|
||||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L140>`_
|
|
||||||
Save to disk the $ao integrals
|
|
||||||
|
|
||||||
|
|
||||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
|
|
||||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
|
||||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
|
||||||
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
|
||||||
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
|
||||||
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
|
|
||||||
|
|
||||||
|
|
||||||
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L29>`_
|
|
||||||
Gauss-Legendre
|
|
||||||
|
|
||||||
|
|
||||||
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L10>`_
|
|
||||||
t_w(i,1,k) = w(i)
|
|
||||||
t_w(i,2,k) = t(i)
|
|
||||||
|
|
||||||
|
|
||||||
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L11>`_
|
|
||||||
t_w(i,1,k) = w(i)
|
|
||||||
t_w(i,2,k) = t(i)
|
|
||||||
|
|
||||||
|
|
||||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_
|
|
||||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
|
||||||
|
|
||||||
|
|
||||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
|
|
||||||
Gets one AO bi-electronic integral from the AO map
|
|
||||||
|
|
||||||
|
|
||||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
|
|
||||||
Gets multiple AO bi-electronic integral from the AO map .
|
|
||||||
All i are retrieved for j,k,l fixed.
|
|
||||||
|
|
||||||
|
|
||||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
|
|
||||||
Gets multiple AO bi-electronic integral from the AO map .
|
|
||||||
All non-zero i are retrieved for j,k,l fixed.
|
|
||||||
|
|
||||||
|
|
||||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
|
|
||||||
Returns the number of elements in the AO map
|
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L281>`_
|
|
||||||
Returns one integral <ij|kl> in the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L310>`_
|
|
||||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
|
||||||
i for j,k,l fixed.
|
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_
|
|
||||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
|
||||||
i(1)j(1) 1/r12 k(2)l(2)
|
|
||||||
i for j,k,l fixed.
|
|
||||||
|
|
||||||
|
|
||||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L391>`_
|
|
||||||
Return the number of elements in the MO map
|
|
||||||
|
|
||||||
|
|
||||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
|
|
||||||
subroutine that returns the explicit polynom in term of the "t"
|
|
||||||
variable of the following polynomw :
|
|
||||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
|
||||||
|
|
||||||
|
|
||||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
|
|
||||||
recursive function involved in the bielectronic integral
|
|
||||||
|
|
||||||
|
|
||||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L250>`_
|
|
||||||
Create new entry into AO map
|
|
||||||
|
|
||||||
|
|
||||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
|
|
||||||
Create new entry into MO map, or accumulate in an existing entry
|
|
||||||
|
|
||||||
|
|
||||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
|
|
||||||
calculate the integral of the polynom ::
|
|
||||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
|
||||||
between ( 0 ; 1)
|
|
||||||
|
|
||||||
|
|
||||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L89>`_
|
|
||||||
Read from disk the $ao integrals
|
|
||||||
|
|
||||||
|
|
||||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L226>`_
|
|
||||||
Read from disk the $ao integrals
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
|
|
||||||
Returns one integral <ij|kl> in the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
|
|
||||||
mo_bielec_integral_jj(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
|
||||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L467>`_
|
|
||||||
mo_bielec_integral_jj(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
|
||||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L327>`_
|
|
||||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
|
|
||||||
mo_bielec_integral_jj(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
|
||||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
|
|
||||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
|
|
||||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
|
||||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_
|
|
||||||
If True, the map of MO bielectronic integrals is provided
|
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1>`_
|
|
||||||
Computes an unique index for i,j,k,l integrals
|
|
||||||
|
|
||||||
|
|
||||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
|
|
||||||
MO integrals
|
|
||||||
|
|
||||||
|
|
||||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
|
|
||||||
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
|
||||||
|
|
||||||
|
|
||||||
`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
|
|
||||||
Aligned n_pt_max_integrals
|
|
||||||
|
|
||||||
|
|
||||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
|
|
||||||
Returns the upper boundary of the degree of the polynomial involved in the
|
|
||||||
bielctronic integral :
|
|
||||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
|
||||||
|
|
||||||
|
|
||||||
`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L1>`_
|
|
||||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
|
||||||
|
|
||||||
|
|
||||||
`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L2>`_
|
|
||||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
|
||||||
|
|
||||||
|
|
||||||
`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L3>`_
|
|
||||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
|
||||||
|
|
||||||
|
|
||||||
`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L4>`_
|
|
||||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -9,273 +9,6 @@ Needed Modules
|
|||||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_
|
|
||||||
second derivatives matrix elements in the ao basis
|
|
||||||
.. math::
|
|
||||||
.br
|
|
||||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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||||||
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|
||||||
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||||||
`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L2>`_
|
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second derivatives matrix elements in the ao basis
|
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||||||
.. math::
|
|
||||||
.br
|
|
||||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L3>`_
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||||||
second derivatives matrix elements in the ao basis
|
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||||||
.. math::
|
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||||||
.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L148>`_
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array of the integrals of AO_i * d/dx AO_j
|
|
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array of the integrals of AO_i * d/dy AO_j
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array of the integrals of AO_i * d/dz AO_j
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||||||
`ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L149>`_
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array of the integrals of AO_i * d/dx AO_j
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array of the integrals of AO_i * d/dy AO_j
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array of the integrals of AO_i * d/dz AO_j
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||||||
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||||||
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||||||
`ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L150>`_
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array of the integrals of AO_i * d/dx AO_j
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array of the integrals of AO_i * d/dy AO_j
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array of the integrals of AO_i * d/dz AO_j
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||||||
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||||||
|
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`ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L75>`_
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array of the integrals of AO_i * x AO_j
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||||||
array of the integrals of AO_i * y AO_j
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array of the integrals of AO_i * z AO_j
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||||||
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||||||
`ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L76>`_
|
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array of the integrals of AO_i * x AO_j
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array of the integrals of AO_i * y AO_j
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array of the integrals of AO_i * z AO_j
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||||||
|
|
||||||
`ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L77>`_
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array of the integrals of AO_i * x AO_j
|
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array of the integrals of AO_i * y AO_j
|
|
||||||
array of the integrals of AO_i * z AO_j
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|
||||||
|
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||||||
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|
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`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L125>`_
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array of the priminitve basis kinetic integrals
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\langle \chi_i |\hat{T}| \chi_j \rangle
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|
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`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L1>`_
|
|
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array of the mono electronic hamiltonian on the AOs basis
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|
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: sum of the kinetic and nuclear electronic potential
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
|
|
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interaction nuclear electron
|
|
||||||
|
|
||||||
|
|
||||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L72>`_
|
|
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ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
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where Rk is the geometry of the kth atom
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|
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|
||||||
|
|
||||||
`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
|
|
||||||
Pseudo-potential
|
|
||||||
|
|
||||||
|
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||||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L15>`_
|
|
||||||
Local pseudo-potential
|
|
||||||
|
|
||||||
|
|
||||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L121>`_
|
|
||||||
Local pseudo-potential
|
|
||||||
|
|
||||||
|
|
||||||
`ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L1>`_
|
|
||||||
array of the integrals of AO_i * x^2 AO_j
|
|
||||||
array of the integrals of AO_i * y^2 AO_j
|
|
||||||
array of the integrals of AO_i * z^2 AO_j
|
|
||||||
|
|
||||||
|
|
||||||
`ao_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L2>`_
|
|
||||||
array of the integrals of AO_i * x^2 AO_j
|
|
||||||
array of the integrals of AO_i * y^2 AO_j
|
|
||||||
array of the integrals of AO_i * z^2 AO_j
|
|
||||||
|
|
||||||
|
|
||||||
`ao_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L3>`_
|
|
||||||
array of the integrals of AO_i * x^2 AO_j
|
|
||||||
array of the integrals of AO_i * y^2 AO_j
|
|
||||||
array of the integrals of AO_i * z^2 AO_j
|
|
||||||
|
|
||||||
|
|
||||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L69>`_
|
|
||||||
array of the integrals of MO_i * d/dx MO_j
|
|
||||||
array of the integrals of MO_i * d/dy MO_j
|
|
||||||
array of the integrals of MO_i * d/dz MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L70>`_
|
|
||||||
array of the integrals of MO_i * d/dx MO_j
|
|
||||||
array of the integrals of MO_i * d/dy MO_j
|
|
||||||
array of the integrals of MO_i * d/dz MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L71>`_
|
|
||||||
array of the integrals of MO_i * d/dx MO_j
|
|
||||||
array of the integrals of MO_i * d/dy MO_j
|
|
||||||
array of the integrals of MO_i * d/dz MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L1>`_
|
|
||||||
array of the integrals of MO_i * x MO_j
|
|
||||||
array of the integrals of MO_i * y MO_j
|
|
||||||
array of the integrals of MO_i * z MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L2>`_
|
|
||||||
array of the integrals of MO_i * x MO_j
|
|
||||||
array of the integrals of MO_i * y MO_j
|
|
||||||
array of the integrals of MO_i * z MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L3>`_
|
|
||||||
array of the integrals of MO_i * x MO_j
|
|
||||||
array of the integrals of MO_i * y MO_j
|
|
||||||
array of the integrals of MO_i * z MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
|
|
||||||
array of the mono electronic hamiltonian on the MOs basis
|
|
||||||
: sum of the kinetic and nuclear electronic potential
|
|
||||||
|
|
||||||
|
|
||||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
|
|
||||||
interaction nuclear electron on the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_
|
|
||||||
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
|
|
||||||
where Rk is the geometry of the kth atom
|
|
||||||
|
|
||||||
|
|
||||||
`mo_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f#L1>`_
|
|
||||||
interaction nuclear electron on the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L36>`_
|
|
||||||
array of the integrals of MO_i * x^2 MO_j
|
|
||||||
array of the integrals of MO_i * y^2 MO_j
|
|
||||||
array of the integrals of MO_i * z^2 MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L37>`_
|
|
||||||
array of the integrals of MO_i * x^2 MO_j
|
|
||||||
array of the integrals of MO_i * y^2 MO_j
|
|
||||||
array of the integrals of MO_i * z^2 MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L38>`_
|
|
||||||
array of the integrals of MO_i * x^2 MO_j
|
|
||||||
array of the integrals of MO_i * y^2 MO_j
|
|
||||||
array of the integrals of MO_i * z^2 MO_j
|
|
||||||
|
|
||||||
|
|
||||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L318>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L265>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L226>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -12,35 +12,6 @@ Needed Modules
|
|||||||
|
|
||||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
|
|
||||||
matrix of the coefficients of the mos generated by the
|
|
||||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
|
||||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
|
||||||
|
|
||||||
|
|
||||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
|
|
||||||
overlap matrix of the ao_ortho_lowdin
|
|
||||||
supposed to be the Identity
|
|
||||||
|
|
||||||
|
|
||||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
|
||||||
Produce `H_core` MO orbital
|
|
||||||
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
||||||
|
|
||||||
|
|
||||||
`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
|
|
||||||
Produce `H_core` MO orbital
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -41,97 +41,6 @@ Needed Modules
|
|||||||
* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
|
* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
|
||||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_
|
|
||||||
Transform A from the AO basis to the MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L1>`_
|
|
||||||
Cholesky decomposition of AO Density matrix to
|
|
||||||
generate MOs
|
|
||||||
|
|
||||||
|
|
||||||
`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L220>`_
|
|
||||||
subroutine that rotates the jth MO with the kth MO
|
|
||||||
to give two new MO's that are
|
|
||||||
'+' = 1/sqrt(2) (|j> + |k>)
|
|
||||||
'-' = 1/sqrt(2) (|j> - |k>)
|
|
||||||
by convention, the '+' MO is in the lower index (min(j,k))
|
|
||||||
by convention, the '-' MO is in the greater index (max(j,k))
|
|
||||||
|
|
||||||
|
|
||||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L62>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L28>`_
|
|
||||||
Molecular orbital coefficients on AO basis set
|
|
||||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
|
||||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
|
||||||
|
|
||||||
|
|
||||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L81>`_
|
|
||||||
Molecular orbital coefficients on AO basis set
|
|
||||||
|
|
||||||
|
|
||||||
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L44>`_
|
|
||||||
Density matrix in MO basis
|
|
||||||
|
|
||||||
|
|
||||||
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L64>`_
|
|
||||||
Density matrix in MO basis (virtual MOs)
|
|
||||||
|
|
||||||
|
|
||||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L63>`_
|
|
||||||
Molecular orbital coefficients on AO basis set
|
|
||||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
|
||||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
|
||||||
|
|
||||||
|
|
||||||
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L112>`_
|
|
||||||
MO occupation numbers
|
|
||||||
|
|
||||||
|
|
||||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mo_overlap.irp.f#L2>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L144>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L162>`_
|
|
||||||
Transform A from the MO basis to the AO basis
|
|
||||||
|
|
||||||
|
|
||||||
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L194>`_
|
|
||||||
Transform A from the MO basis to the S^-1 AO basis
|
|
||||||
|
|
||||||
|
|
||||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L1>`_
|
|
||||||
Total number of molecular orbitals and the size of the keys corresponding
|
|
||||||
|
|
||||||
|
|
||||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L18>`_
|
|
||||||
Aligned variable for dimensioning of arrays
|
|
||||||
|
|
||||||
|
|
||||||
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L99>`_
|
|
||||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
|
||||||
|
|
||||||
|
|
||||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -17,77 +17,6 @@ Needed Modules
|
|||||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_
|
|
||||||
Array of the name of element, sorted by nuclear charge (integer)
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
|
|
||||||
Nuclear charges
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L12>`_
|
|
||||||
Nuclear coordinates in the format (:, {x,y,z})
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L67>`_
|
|
||||||
Transposed array of nucl_coord
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L86>`_
|
|
||||||
nucl_dist : Nucleus-nucleus distances
|
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L82>`_
|
|
||||||
nucl_dist : Nucleus-nucleus distances
|
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L83>`_
|
|
||||||
nucl_dist : Nucleus-nucleus distances
|
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L84>`_
|
|
||||||
nucl_dist : Nucleus-nucleus distances
|
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L85>`_
|
|
||||||
nucl_dist : Nucleus-nucleus distances
|
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
|
|
||||||
Nuclear labels
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L46>`_
|
|
||||||
Number of nuclei
|
|
||||||
|
|
||||||
|
|
||||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
|
|
||||||
Number of nuclei algined
|
|
||||||
|
|
||||||
|
|
||||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L144>`_
|
|
||||||
Nuclear repulsion energy
|
|
||||||
|
|
||||||
|
|
||||||
`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
|
|
||||||
Centroid of the positive charges
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -12,59 +12,6 @@ Needed Modules
|
|||||||
|
|
||||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
|
|
||||||
Using pseudo potential integral of not
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L204>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_grid_rmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L6>`_
|
|
||||||
R_maxof the QMC grid
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L160>`_
|
|
||||||
Nb of points of the QMC grid
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L116>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L138>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_n_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L182>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L28>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
|
|
||||||
`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L50>`_
|
|
||||||
test
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
@ -4,636 +4,6 @@ Utils Module
|
|||||||
|
|
||||||
Contains general purpose utilities.
|
Contains general purpose utilities.
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L1>`_
|
|
||||||
If True, all the calculation is aborted
|
|
||||||
|
|
||||||
|
|
||||||
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L11>`_
|
|
||||||
If True, all the calculation is aborted
|
|
||||||
|
|
||||||
|
|
||||||
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
|
|
||||||
Add two polynomials
|
|
||||||
D(t) =! D(t) +( B(t)+C(t))
|
|
||||||
|
|
||||||
|
|
||||||
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L334>`_
|
|
||||||
Add a polynomial multiplied by a constant
|
|
||||||
D(t) =! D(t) +( cst * B(t))
|
|
||||||
|
|
||||||
|
|
||||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
|
|
||||||
Compute 1st dimension such that it is aligned for vectorization.
|
|
||||||
|
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
|
|
||||||
Apply the rotation found by find_rotation
|
|
||||||
|
|
||||||
|
|
||||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L257>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
|
|
||||||
Binomial coefficients
|
|
||||||
|
|
||||||
|
|
||||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
|
||||||
.. math ::
|
|
||||||
.br
|
|
||||||
\frac{i!}{j!(i-j)!}
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
|
|
||||||
Binomial coefficients
|
|
||||||
|
|
||||||
|
|
||||||
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L30>`_
|
|
||||||
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
|
||||||
|
|
||||||
|
|
||||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
|
|
||||||
n!!
|
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
|
|
||||||
n!!
|
|
||||||
|
|
||||||
|
|
||||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
|
|
||||||
n!!
|
|
||||||
|
|
||||||
|
|
||||||
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L243>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L27>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
|
|
||||||
|
|
||||||
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L94>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L339>`_
|
|
||||||
Sort array x(isize).
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L408>`_
|
|
||||||
function that calculates the following integral
|
|
||||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
|
||||||
|
|
||||||
|
|
||||||
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
|
|
||||||
n!
|
|
||||||
|
|
||||||
|
|
||||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
|
|
||||||
1/n!
|
|
||||||
|
|
||||||
|
|
||||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
|
|
||||||
Find A.C = B
|
|
||||||
|
|
||||||
|
|
||||||
`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L271>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L133>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L184>`_
|
|
||||||
Gaussian product in 1D.
|
|
||||||
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
|
||||||
|
|
||||||
|
|
||||||
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L226>`_
|
|
||||||
Gaussian product in 1D.
|
|
||||||
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
|
||||||
|
|
||||||
|
|
||||||
`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L211>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
|
|
||||||
Find C = A^-1
|
|
||||||
|
|
||||||
|
|
||||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L46>`_
|
|
||||||
Transforms the product of
|
|
||||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
|
||||||
into
|
|
||||||
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
|
||||||
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
|
||||||
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
|
||||||
|
|
||||||
|
|
||||||
`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L122>`_
|
|
||||||
Transforms the product of
|
|
||||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
|
|
||||||
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
|
|
||||||
.br
|
|
||||||
into
|
|
||||||
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
|
||||||
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
|
||||||
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
|
||||||
|
|
||||||
|
|
||||||
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L1>`_
|
|
||||||
Transform the product of
|
|
||||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
|
||||||
into
|
|
||||||
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
|
||||||
|
|
||||||
|
|
||||||
`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L167>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L210>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L273>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L744>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L807>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L566>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L629>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L388>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L451>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L32>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L95>`_
|
|
||||||
Sort array x(isize) using the heap sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L540>`_
|
|
||||||
Hermite polynomial
|
|
||||||
|
|
||||||
|
|
||||||
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L323>`_
|
|
||||||
Sort integer array x(isize) using the radix sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
iradix should be -1 in input.
|
|
||||||
|
|
||||||
|
|
||||||
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L102>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
|
|
||||||
|
|
||||||
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L271>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L873>`_
|
|
||||||
Sort array x(isize).
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L163>`_
|
|
||||||
Sort integer array x(isize) using the radix sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
iradix should be -1 in input.
|
|
||||||
|
|
||||||
|
|
||||||
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L643>`_
|
|
||||||
Sort integer array x(isize) using the radix sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
iradix should be -1 in input.
|
|
||||||
|
|
||||||
|
|
||||||
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L77>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
|
|
||||||
|
|
||||||
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L212>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L695>`_
|
|
||||||
Sort array x(isize).
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L180>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L61>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L714>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L238>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L536>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L179>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L358>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L120>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L2>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L2>`_
|
|
||||||
Sort array x(isize) using the insertion sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
|
|
||||||
1/i
|
|
||||||
|
|
||||||
|
|
||||||
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L3>`_
|
|
||||||
Sort integer array x(isize) using the radix sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
iradix should be -1 in input.
|
|
||||||
|
|
||||||
|
|
||||||
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L483>`_
|
|
||||||
Sort integer array x(isize) using the radix sort algorithm.
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
iradix should be -1 in input.
|
|
||||||
|
|
||||||
|
|
||||||
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L52>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
|
|
||||||
|
|
||||||
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L153>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L517>`_
|
|
||||||
Sort array x(isize).
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
|
||||||
Diagonalize matrix H
|
|
||||||
.br
|
|
||||||
H is untouched between input and ouptut
|
|
||||||
.br
|
|
||||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
||||||
.br
|
|
||||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
|
|
||||||
Diagonalize matrix H
|
|
||||||
.br
|
|
||||||
H is untouched between input and ouptut
|
|
||||||
.br
|
|
||||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
||||||
.br
|
|
||||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_
|
|
||||||
Diagonalize matrix H
|
|
||||||
.br
|
|
||||||
H is untouched between input and ouptut
|
|
||||||
.br
|
|
||||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
||||||
.br
|
|
||||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
|
|
||||||
Diagonalize matrix H
|
|
||||||
.br
|
|
||||||
H is untouched between input and ouptut
|
|
||||||
.br
|
|
||||||
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
||||||
.br
|
|
||||||
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
|
|
||||||
n!
|
|
||||||
|
|
||||||
|
|
||||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
|
|
||||||
Multiply two polynomials
|
|
||||||
D(t) =! D(t) +( B(t)*C(t))
|
|
||||||
|
|
||||||
|
|
||||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
|
|
||||||
Normalizes vector u
|
|
||||||
u is expected to be aligned in memory.
|
|
||||||
|
|
||||||
|
|
||||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
|
|
||||||
Number of current OpenMP threads
|
|
||||||
|
|
||||||
|
|
||||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
|
|
||||||
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
|
|
||||||
.br
|
|
||||||
overlap : overlap matrix
|
|
||||||
.br
|
|
||||||
LDA : leftmost dimension of overlap array
|
|
||||||
.br
|
|
||||||
N : Overlap matrix is NxN (array is (LDA,N) )
|
|
||||||
.br
|
|
||||||
C : Coefficients of the vectors to orthogonalize. On exit,
|
|
||||||
orthogonal vectors
|
|
||||||
.br
|
|
||||||
LDC : leftmost dimension of C
|
|
||||||
.br
|
|
||||||
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L1>`_
|
|
||||||
.. math::
|
|
||||||
.br
|
|
||||||
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L113>`_
|
|
||||||
.. math::
|
|
||||||
.br
|
|
||||||
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
|
||||||
S = S_x S_y S_z
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L175>`_
|
|
||||||
.. math ::
|
|
||||||
.br
|
|
||||||
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L29>`_
|
|
||||||
Current status for displaying progress bars. Global variable.
|
|
||||||
|
|
||||||
|
|
||||||
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L27>`_
|
|
||||||
Current status for displaying progress bars. Global variable.
|
|
||||||
|
|
||||||
|
|
||||||
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L28>`_
|
|
||||||
Current status for displaying progress bars. Global variable.
|
|
||||||
|
|
||||||
|
|
||||||
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L31>`_
|
|
||||||
Current status for displaying progress bars. Global variable.
|
|
||||||
|
|
||||||
|
|
||||||
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L30>`_
|
|
||||||
Current status for displaying progress bars. Global variable.
|
|
||||||
|
|
||||||
|
|
||||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L363>`_
|
|
||||||
Recenter two polynomials
|
|
||||||
|
|
||||||
|
|
||||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L436>`_
|
|
||||||
.. math::
|
|
||||||
.br
|
|
||||||
\int_0^1 dx \exp(-p x^2) x^n
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L596>`_
|
|
||||||
Standard version of rint
|
|
||||||
|
|
||||||
|
|
||||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L565>`_
|
|
||||||
Version of rint for large values of n
|
|
||||||
|
|
||||||
|
|
||||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
|
|
||||||
Needed for the calculation of two-electron integrals.
|
|
||||||
|
|
||||||
|
|
||||||
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L47>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L31>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L45>`_
|
|
||||||
Display a progress bar with documentation of what is happening
|
|
||||||
|
|
||||||
|
|
||||||
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L2>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L2>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
|
|
||||||
|
|
||||||
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L35>`_
|
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
||||||
This is a version for very large arrays where the indices need
|
|
||||||
to be in integer*8 format
|
|
||||||
|
|
||||||
|
|
||||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L161>`_
|
|
||||||
Sort array x(isize).
|
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
|
||||||
contains the new order of the elements.
|
|
||||||
|
|
||||||
|
|
||||||
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L1>`_
|
|
||||||
Starts the progress bar
|
|
||||||
|
|
||||||
|
|
||||||
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L19>`_
|
|
||||||
Stop the progress bar
|
|
||||||
|
|
||||||
|
|
||||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
|
|
||||||
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
|
||||||
|
|
||||||
|
|
||||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
|
|
||||||
Compute <u|u>
|
|
||||||
|
|
||||||
|
|
||||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
|
|
||||||
Compute <u|v>
|
|
||||||
|
|
||||||
|
|
||||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
|
|
||||||
The equivalent of cpu_time, but for the wall time.
|
|
||||||
|
|
||||||
|
|
||||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
|
|
||||||
Write the last git commit in file iunit.
|
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
|
Loading…
Reference in New Issue
Block a user