mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
CISD save energy
This commit is contained in:
parent
6bccfd5e6f
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@ -96,3 +96,92 @@ Needed Modules
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
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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/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
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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/plugins/CAS_SD/cas_sd_selected.irp.f#L1>`_
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Undocumented
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L414>`_
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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_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#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_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L269>`_
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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_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2610>`_
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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_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2118>`_
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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_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2427>`_
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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_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1872>`_
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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_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1346>`_
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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_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1675>`_
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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_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1128>`_
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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_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L602>`_
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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_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L931>`_
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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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@ -48,3 +48,44 @@ Needed Modules
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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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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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
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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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`cis <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/super_ci.irp.f#L1>`_
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Undocumented
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`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L414>`_
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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_cis_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#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_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L269>`_
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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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`super_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/super_ci.irp.f#L9>`_
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Undocumented
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@ -42,3 +42,36 @@ Documentation
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particles.
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Assume N_int is already provided.
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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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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
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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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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L414>`_
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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_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#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_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L269>`_
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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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@ -14,6 +14,7 @@ program cisd
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enddo
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call save_wavefunction
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call ezfio_set_cisd_energy(CI_energy(1))
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! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
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! do i = 1, N_states
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! print*,'eigvalues(i) = ',eigvalues(i)
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@ -179,3 +179,197 @@ Needed Modules
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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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/plugins/Perturbation>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD>`_
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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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`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
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Undocumented
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L414>`_
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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_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#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_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L269>`_
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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_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f#L13>`_
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Undocumented
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5931>`_
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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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
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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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
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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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
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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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4633>`_
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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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
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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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3615>`_
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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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4387>`_
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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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3861>`_
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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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
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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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
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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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
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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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
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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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
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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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
|
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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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|
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`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
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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_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
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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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L773>`_
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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_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
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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_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L527>`_
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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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L330>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6703>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6177>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6506>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
@ -43,4 +43,6 @@ program cisd
|
||||
call diagonalize_CI
|
||||
deallocate(pt2,norm_pert,H_pert_diag)
|
||||
call save_wavefunction
|
||||
call ezfio_set_cisd_energy(CI_energy)
|
||||
call ezfio_set_cisd_energy_pt2(CI_energy+pt2)
|
||||
end
|
||||
|
34
plugins/FCIdump/.gitignore
vendored
34
plugins/FCIdump/.gitignore
vendored
@ -1,23 +1,23 @@
|
||||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
.ninja_log
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MO_Basis
|
||||
Utils
|
||||
Pseudo
|
||||
Bitmask
|
||||
AO_Basis
|
||||
Electrons
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Integrals_Bielec
|
||||
Pseudo
|
||||
Utils
|
||||
ezfio_interface.irp.f
|
||||
fcidump
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
@ -23,3 +23,22 @@ Needed Modules
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `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.
|
||||
|
||||
|
||||
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/plugins/FCIdump/fcidump.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
1
plugins/Full_CI/.gitignore
vendored
1
plugins/Full_CI/.gitignore
vendored
@ -22,6 +22,7 @@ Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
Utils
|
||||
exc_degree
|
||||
ezfio_interface.irp.f
|
||||
full_ci
|
||||
full_ci_no_skip
|
||||
|
@ -27,7 +27,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L521>`_
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L527>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -38,126 +38,126 @@ Documentation
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2720>`_
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2744>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2198>`_
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2216>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2522>`_
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2545>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L325>`_
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L330>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1980>`_
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1998>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1460>`_
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1472>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1784>`_
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1801>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1253>`_
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1265>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L767>`_
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L773>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1071>`_
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1082>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4222>`_
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4258>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3734>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3764>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4038>`_
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4073>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5681>`_
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5729>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5195>`_
|
||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5237>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5499>`_
|
||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5546>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3488>`_
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3518>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2966>`_
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2990>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3290>`_
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3319>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4949>`_
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4991>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4429>`_
|
||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4465>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4753>`_
|
||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4794>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
@ -49,3 +49,40 @@ Needed Modules
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `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.
|
||||
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L3>`_
|
||||
Number of generator detetrminants
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L35>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L34>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L78>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L70>`_
|
||||
Size of the select_max array
|
||||
|
||||
|
@ -31,3 +31,30 @@ Documentation
|
||||
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
|
||||
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -166,3 +166,792 @@ Documentation
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
||||
|
||||
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/plugins/MRCC_Utils/need.irp.f#L252>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L1>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
|
||||
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L11>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
|
||||
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/LinearAlgebra.irp.f#L168>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L380>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L257>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L31>`_
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L1>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L32>`_
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L30>`_
|
||||
What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
|
||||
|
||||
|
||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L166>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L167>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L165>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L232>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L56>`_
|
||||
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_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
|
||||
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
|
||||
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_
|
||||
n!!
|
||||
|
||||
|
||||
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L243>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L103>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_Utils/util.irp.f#L63>`_
|
||||
n!
|
||||
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_
|
||||
1/n!
|
||||
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L149>`_
|
||||
Find A.C = B
|
||||
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L206>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L271>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L133>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/need.irp.f#L211>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/need.irp.f#L167>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L140>`_
|
||||
Dressed H with Delta_ij
|
||||
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L360>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/integration.irp.f#L540>`_
|
||||
Hermite polynomial
|
||||
|
||||
|
||||
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/util.irp.f#L257>`_
|
||||
1/i
|
||||
|
||||
|
||||
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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.
|
||||
|
||||
|
||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L5>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L81>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L6>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/util.irp.f#L93>`_
|
||||
n!
|
||||
|
||||
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L15>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L160>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/util.irp.f#L283>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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
|
||||
|
||||
|
||||
`oscillations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L86>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_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
|
||||
|
||||
|
||||
`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L27>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L28>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L31>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L30>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
||||
Locks on ref determinants to fill delta_ij
|
||||
|
||||
|
||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L363>`_
|
||||
Recenter two polynomials
|
||||
|
||||
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_Utils/integration.irp.f#L596>`_
|
||||
Standard version of rint
|
||||
|
||||
|
||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L565>`_
|
||||
Version of rint for large values of n
|
||||
|
||||
|
||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L484>`_
|
||||
Needed for the calculation of two-electron integrals.
|
||||
|
||||
|
||||
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L47>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L31>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
|
||||
Display a progress bar with documentation of what is happening
|
||||
|
||||
|
||||
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_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/plugins/MRCC_Utils/LinearAlgebra.irp.f#L433>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
||||
Starts the progress bar
|
||||
|
||||
|
||||
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L19>`_
|
||||
Stop the progress bar
|
||||
|
||||
|
||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_Utils/util.irp.f#L325>`_
|
||||
Compute <u|u>
|
||||
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
|
||||
Compute <u|v>
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/plugins/MRCC_Utils/util.irp.f#L243>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
@ -107,92 +107,92 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
@ -49,3 +49,46 @@ Needed Modules
|
||||
|
||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.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.
|
||||
|
||||
|
||||
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.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.
|
||||
|
||||
|
||||
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.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_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.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_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L30>`_
|
||||
Projection of the CAS wave function on the restart wave function.
|
||||
|
||||
|
||||
`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
|
||||
Projection of the CAS wave function on the restart wave function.
|
||||
|
||||
|
@ -119,3 +119,740 @@ Documentation
|
||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
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/plugins/Psiref_Utils/need.irp.f#L252>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L1>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
|
||||
`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L11>`_
|
||||
If True, all the calculation is aborted
|
||||
|
||||
|
||||
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/LinearAlgebra.irp.f#L168>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L380>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L257>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L31>`_
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L1>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L32>`_
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L138>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
|
||||
n!!
|
||||
|
||||
|
||||
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L243>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L63>`_
|
||||
n!
|
||||
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
|
||||
1/n!
|
||||
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L149>`_
|
||||
Find A.C = B
|
||||
|
||||
|
||||
`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L271>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L133>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/need.irp.f#L211>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
|
||||
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L95>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/need.irp.f#L167>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/integration.irp.f#L540>`_
|
||||
Hermite polynomial
|
||||
|
||||
|
||||
`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
|
||||
holes_operators represents an array of integers where all the holes have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
particles_operators represents an array of integers where all the particles have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
|
||||
|
||||
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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.
|
||||
|
||||
|
||||
`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
idx_non_ref_rev gives the reverse.
|
||||
|
||||
|
||||
`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
idx_non_ref_rev gives the reverse.
|
||||
|
||||
|
||||
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L257>`_
|
||||
1/i
|
||||
|
||||
|
||||
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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.
|
||||
|
||||
|
||||
`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
|
||||
True if the determinant ``det`` is in the wave function
|
||||
|
||||
|
||||
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L93>`_
|
||||
n!
|
||||
|
||||
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
|
||||
Multiply two polynomials
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
|
||||
|
||||
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
idx_non_ref_rev gives the reverse.
|
||||
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L283>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_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
|
||||
|
||||
|
||||
`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
|
||||
holes_operators represents an array of integers where all the holes have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
particles_operators represents an array of integers where all the particles have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
|
||||
|
||||
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L29>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L27>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L28>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L31>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L30>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
idx_non_ref_rev gives the reverse.
|
||||
|
||||
|
||||
`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
idx_non_ref_rev gives the reverse.
|
||||
|
||||
|
||||
`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
But this is with respect to the restart wave function.
|
||||
|
||||
|
||||
`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L104>`_
|
||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
But this is with respect to the restart wave function.
|
||||
|
||||
|
||||
`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
|
||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
|
||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L129>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
|
||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L363>`_
|
||||
Recenter two polynomials
|
||||
|
||||
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/integration.irp.f#L596>`_
|
||||
Standard version of rint
|
||||
|
||||
|
||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L565>`_
|
||||
Version of rint for large values of n
|
||||
|
||||
|
||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L484>`_
|
||||
Needed for the calculation of two-electron integrals.
|
||||
|
||||
|
||||
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L47>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L31>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L45>`_
|
||||
Display a progress bar with documentation of what is happening
|
||||
|
||||
|
||||
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_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/plugins/Psiref_Utils/LinearAlgebra.irp.f#L433>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/progress.irp.f#L1>`_
|
||||
Starts the progress bar
|
||||
|
||||
|
||||
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L19>`_
|
||||
Stop the progress bar
|
||||
|
||||
|
||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L325>`_
|
||||
Compute <u|u>
|
||||
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
|
||||
Compute <u|v>
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_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/plugins/Psiref_Utils/util.irp.f#L243>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
@ -43,3 +43,44 @@ Needed Modules
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `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_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L2>`_
|
||||
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||
.br
|
||||
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
|
||||
|
||||
`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L56>`_
|
||||
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
|
||||
.br
|
||||
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
|
||||
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/save_for_qmcchem.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pot_ao_pseudo_ints.irp.f#L111>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/pseudo.irp.f#L1>`_
|
||||
Write the pseudo_potential into the EZFIO file
|
||||
|
||||
|
@ -43,3 +43,41 @@ Needed Modules
|
||||
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `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.
|
||||
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L3>`_
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L13>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L12>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L41>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod/generators.irp.f#L49>`_
|
||||
Size of select_max
|
||||
|
||||
|
@ -54,7 +54,11 @@ Documentation
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
|
||||
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
|
||||
|
||||
|
||||
|
@ -170,3 +170,171 @@ Documentation
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
|
||||
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
|
||||
:f:
|
||||
file name
|
||||
.br
|
||||
:mode:
|
||||
'R' : READ, UNFORMATTED
|
||||
'W' : WRITE, UNFORMATTED
|
||||
'r' : READ, FORMATTED
|
||||
'w' : WRITE, FORMATTED
|
||||
'a' : APPEND, FORMATTED
|
||||
'x' : READ/WRITE, FORMATTED
|
||||
.br
|
||||
|
||||
|
||||
`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
|
||||
Output file for AO_Basis
|
||||
|
||||
|
||||
`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
|
||||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for CAS_SD
|
||||
|
||||
|
||||
`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for CIS
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for CISD
|
||||
|
||||
|
||||
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for CISD_selected
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for FCIdump
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
|
||||
Output file for QmcChem
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
|
||||
Write an logical value in output
|
||||
|
||||
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
|
||||
Write a double precision value in output
|
||||
|
||||
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
|
||||
Write an integer value in output
|
||||
|
||||
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
@ -113,7 +113,7 @@ Documentation
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L661>`_
|
||||
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)
|
||||
@ -176,37 +176,37 @@ Documentation
|
||||
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>`_
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L859>`_
|
||||
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>`_
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L780>`_
|
||||
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>`_
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L922>`_
|
||||
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>`_
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1042>`_
|
||||
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>`_
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1096>`_
|
||||
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>`_
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L956>`_
|
||||
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>`_
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L815>`_
|
||||
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>`_
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1158>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
@ -218,7 +218,7 @@ Documentation
|
||||
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>`_
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L706>`_
|
||||
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)
|
||||
@ -292,7 +292,7 @@ Documentation
|
||||
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>`_
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L845>`_
|
||||
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)
|
||||
|
@ -28,7 +28,7 @@ double precision function ao_bielec_integral(i,j,k,l)
|
||||
num_l = ao_nucl(l)
|
||||
ao_bielec_integral = 0.d0
|
||||
|
||||
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
|
||||
! if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
|
||||
do p = 1, 3
|
||||
I_power(p) = ao_power(i,p)
|
||||
J_power(p) = ao_power(j,p)
|
||||
@ -71,36 +71,36 @@ double precision function ao_bielec_integral(i,j,k,l)
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
else
|
||||
|
||||
do p = 1, 3
|
||||
I_power(p) = ao_power(i,p)
|
||||
J_power(p) = ao_power(j,p)
|
||||
K_power(p) = ao_power(k,p)
|
||||
L_power(p) = ao_power(l,p)
|
||||
enddo
|
||||
double precision :: ERI
|
||||
|
||||
do p = 1, ao_prim_num(i)
|
||||
coef1 = ao_coef_normalized_ordered_transp(p,i)
|
||||
do q = 1, ao_prim_num(j)
|
||||
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
|
||||
do r = 1, ao_prim_num(k)
|
||||
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
|
||||
do s = 1, ao_prim_num(l)
|
||||
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
|
||||
integral = ERI( &
|
||||
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
|
||||
I_power(1),J_power(1),K_power(1),L_power(1), &
|
||||
I_power(2),J_power(2),K_power(2),L_power(2), &
|
||||
I_power(3),J_power(3),K_power(3),L_power(3))
|
||||
ao_bielec_integral += coef4 * integral
|
||||
enddo ! s
|
||||
enddo ! r
|
||||
enddo ! q
|
||||
enddo ! p
|
||||
|
||||
endif
|
||||
! else
|
||||
!
|
||||
! do p = 1, 3
|
||||
! I_power(p) = ao_power(i,p)
|
||||
! J_power(p) = ao_power(j,p)
|
||||
! K_power(p) = ao_power(k,p)
|
||||
! L_power(p) = ao_power(l,p)
|
||||
! enddo
|
||||
! double precision :: ERI
|
||||
!
|
||||
! do p = 1, ao_prim_num(i)
|
||||
! coef1 = ao_coef_normalized_ordered_transp(p,i)
|
||||
! do q = 1, ao_prim_num(j)
|
||||
! coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
|
||||
! do r = 1, ao_prim_num(k)
|
||||
! coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
|
||||
! do s = 1, ao_prim_num(l)
|
||||
! coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
|
||||
! integral = ERI( &
|
||||
! ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
|
||||
! I_power(1),J_power(1),K_power(1),L_power(1), &
|
||||
! I_power(2),J_power(2),K_power(2),L_power(2), &
|
||||
! I_power(3),J_power(3),K_power(3),L_power(3))
|
||||
! ao_bielec_integral += coef4 * integral
|
||||
! enddo ! s
|
||||
! enddo ! r
|
||||
! enddo ! q
|
||||
! enddo ! p
|
||||
!
|
||||
! endif
|
||||
|
||||
end
|
||||
|
||||
@ -643,7 +643,16 @@ double precision function general_primitive_integral(dim, &
|
||||
!DEC$ FORCEINLINE
|
||||
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
|
||||
double precision :: rint_sum
|
||||
if (dist /= 0.d0) then
|
||||
double precision :: rho_mu, const_mu
|
||||
rho_mu = 1.d0/( 1.d0/rho + 4.d0 )
|
||||
const_mu = dist * rho_mu
|
||||
accu = accu + dsqrt(const_mu/const) * rint_sum(n_pt_out,const_mu,d1)
|
||||
! print *, const_mu, const, accu
|
||||
! pause
|
||||
else
|
||||
accu = accu + rint_sum(n_pt_out,const,d1)
|
||||
endif
|
||||
|
||||
general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q)
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user