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Code Issues Releases Wiki Activity

Merge pull request #23 from LCPQ/master

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README
This commit is contained in:
Anthony Scemama 2015-11-08 21:40:39 +01:00
commit 4ff6f14c9f
22 changed files with 668 additions and 246 deletions
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40
plugins/CAS_SD/README.rst
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@ -118,101 +118,101 @@ Documentation
Undocumented
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L537>`_
h_apply_cas_sd
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_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3>`_
h_apply_cas_sd_diexc
Undocumented
`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L119>`_
h_apply_cas_sd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_
h_apply_cas_sd_diexcp
Undocumented
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L387>`_
h_apply_cas_sd_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3175>`_
h_apply_cas_sd_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2540>`_
h_apply_cas_sd_pt2_diexc
Undocumented
`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2678>`_
h_apply_cas_sd_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2644>`_
h_apply_cas_sd_pt2_diexcp
Undocumented
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2987>`_
h_apply_cas_sd_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2291>`_
h_apply_cas_sd_selected
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_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1620>`_
h_apply_cas_sd_selected_diexc
Undocumented
`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1760>`_
h_apply_cas_sd_selected_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1725>`_
h_apply_cas_sd_selected_diexcp
Undocumented
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2089>`_
h_apply_cas_sd_selected_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1399>`_
h_apply_cas_sd_selected_no_skip
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L728>`_
h_apply_cas_sd_selected_no_skip_diexc
Undocumented
`h_apply_cas_sd_selected_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L868>`_
h_apply_cas_sd_selected_no_skip_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L833>`_
h_apply_cas_sd_selected_no_skip_diexcp
Undocumented
`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#L1197>`_
h_apply_cas_sd_selected_no_skip_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

45
plugins/CID/README.rst
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@ -203,3 +203,48 @@ Documentation
particles.
Assume N_int is already provided.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`cid <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/cid_lapack.irp.f#L1>`_
Undocumented
h_apply_cid
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_cid_diexc
Undocumented
h_apply_cid_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_cid_diexcp
Undocumented
h_apply_cid_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

14
plugins/CISD/README.rst
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@ -59,18 +59,26 @@ Documentation
.. by the `update_README.py` script.
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L414>`_
h_apply_cisd
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_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L1>`_
h_apply_cisd_diexc
Undocumented
h_apply_cisd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L269>`_
h_apply_cisd_diexcp
Undocumented
h_apply_cisd_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

119
plugins/CISD_SC2_selected/README.rst
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@ -72,3 +72,122 @@ Needed Modules
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
Undocumented
h_apply_cisd
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_diexc
Undocumented
h_apply_cisd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_cisd_diexcp
Undocumented
h_apply_cisd_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2
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_diexc
Undocumented
h_apply_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2_diexcp
Undocumented
h_apply_pt2_en_sc2
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_en_sc2_diexc
Undocumented
h_apply_pt2_en_sc2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2_en_sc2_diexcp
Undocumented
h_apply_pt2_en_sc2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_sc2_selected
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_sc2_selected_diexc
Undocumented
h_apply_sc2_selected_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_sc2_selected_diexcp
Undocumented
h_apply_sc2_selected_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

144
plugins/CISD_selected/README.rst
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@ -196,22 +196,26 @@ Documentation
.. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
Undocumented
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L414>`_
h_apply_cisd
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_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L1>`_
h_apply_cisd_diexc
Undocumented
h_apply_cisd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L269>`_
h_apply_cisd_diexcp
Undocumented
h_apply_cisd_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
@ -221,154 +225,226 @@ Documentation
Undocumented
`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>`_
h_apply_cisd_selection_delta_rho_one_point
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_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
h_apply_cisd_selection_delta_rho_one_point_diexc
Undocumented
h_apply_cisd_selection_delta_rho_one_point_diexcorg
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_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
h_apply_cisd_selection_delta_rho_one_point_diexcp
Undocumented
h_apply_cisd_selection_delta_rho_one_point_monoexc
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_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
h_apply_cisd_selection_dipole_moment_z
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_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4633>`_
h_apply_cisd_selection_dipole_moment_z_diexc
Undocumented
h_apply_cisd_selection_dipole_moment_z_diexcorg
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_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
h_apply_cisd_selection_dipole_moment_z_diexcp
Undocumented
h_apply_cisd_selection_dipole_moment_z_monoexc
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_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3615>`_
h_apply_cisd_selection_epstein_nesbet
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_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4387>`_
h_apply_cisd_selection_epstein_nesbet_2x2
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_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3861>`_
h_apply_cisd_selection_epstein_nesbet_2x2_diexc
Undocumented
h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg
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_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
h_apply_cisd_selection_epstein_nesbet_2x2_diexcp
Undocumented
h_apply_cisd_selection_epstein_nesbet_2x2_monoexc
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_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
h_apply_cisd_selection_epstein_nesbet_diexc
Undocumented
h_apply_cisd_selection_epstein_nesbet_diexcorg
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_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
h_apply_cisd_selection_epstein_nesbet_diexcp
Undocumented
h_apply_cisd_selection_epstein_nesbet_monoexc
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_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
h_apply_cisd_selection_epstein_nesbet_sc2
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_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
h_apply_cisd_selection_epstein_nesbet_sc2_diexc
Undocumented
h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg
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_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
h_apply_cisd_selection_epstein_nesbet_sc2_diexcp
Undocumented
h_apply_cisd_selection_epstein_nesbet_sc2_monoexc
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_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected
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_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc
Undocumented
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg
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_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcp
Undocumented
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc
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_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
h_apply_cisd_selection_epstein_nesbet_sc2_projected
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_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L773>`_
h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc
Undocumented
h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg
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_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcp
Undocumented
h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc
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_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L527>`_
h_apply_cisd_selection_h_core
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_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1>`_
h_apply_cisd_selection_h_core_diexc
Undocumented
h_apply_cisd_selection_h_core_diexcorg
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_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L330>`_
h_apply_cisd_selection_h_core_diexcp
Undocumented
h_apply_cisd_selection_h_core_monoexc
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>`_
h_apply_cisd_selection_moller_plesset
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>`_
h_apply_cisd_selection_moller_plesset_diexc
Undocumented
h_apply_cisd_selection_moller_plesset_diexcorg
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>`_
h_apply_cisd_selection_moller_plesset_diexcp
Undocumented
h_apply_cisd_selection_moller_plesset_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

71
plugins/DDCI_selected/README.rst
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@ -57,3 +57,74 @@ Needed Modules
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ddci <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/ddci.irp.f#L1>`_
Undocumented
h_apply_ddci_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_ddci_pt2_diexc
Undocumented
h_apply_ddci_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_ddci_pt2_diexcp
Undocumented
h_apply_ddci_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_ddci_selection
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_ddci_selection_diexc
Undocumented
h_apply_ddci_selection_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_ddci_selection_diexcp
Undocumented
h_apply_ddci_selection_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

32
plugins/Full_CI/.gitignore vendored Normal file
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@ -0,0 +1,32 @@
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Determinants
Electrons
Ezfio_files
Generators_full
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
Utils
ezfio_interface.irp.f
full_ci
full_ci_no_skip
irpf90.make
irpf90_entities
tags
target_pt2
var_pt2_ratio

84
plugins/Full_CI/README.rst
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@ -23,209 +23,205 @@ Documentation
.. by the `update_README.py` script.
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/e_curve.irp.f#L1>`_
Undocumented
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
Undocumented
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L674>`_
h_apply_fci
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3>`_
h_apply_fci_diexc
Undocumented
`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L143>`_
h_apply_fci_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L108>`_
h_apply_fci_diexcp
Undocumented
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3333>`_
h_apply_fci_mono
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2660>`_
h_apply_fci_mono_diexc
Undocumented
`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2800>`_
h_apply_fci_mono_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2765>`_
h_apply_fci_mono_diexcp
Undocumented
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3129>`_
h_apply_fci_mono_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L472>`_
h_apply_fci_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2439>`_
h_apply_fci_no_skip
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1768>`_
h_apply_fci_no_skip_diexc
Undocumented
`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1908>`_
h_apply_fci_no_skip_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1873>`_
h_apply_fci_no_skip_diexcp
Undocumented
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2237>`_
h_apply_fci_no_skip_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1558>`_
h_apply_fci_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L923>`_
h_apply_fci_pt2_diexc
Undocumented
`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1061>`_
h_apply_fci_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_fci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1027>`_
h_apply_fci_pt2_diexcp
Undocumented
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1370>`_
h_apply_fci_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5141>`_
h_apply_pt2_mono_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4504>`_
h_apply_pt2_mono_delta_rho_diexc
Undocumented
`h_apply_pt2_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4642>`_
h_apply_pt2_mono_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4608>`_
h_apply_pt2_mono_delta_rho_diexcp
Undocumented
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4951>`_
h_apply_pt2_mono_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6906>`_
h_apply_pt2_mono_di_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6271>`_
h_apply_pt2_mono_di_delta_rho_diexc
Undocumented
`h_apply_pt2_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6409>`_
h_apply_pt2_mono_di_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6375>`_
h_apply_pt2_mono_di_delta_rho_diexcp
Undocumented
`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#L6718>`_
h_apply_pt2_mono_di_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4255>`_
h_apply_select_mono_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3582>`_
h_apply_select_mono_delta_rho_diexc
Undocumented
`h_apply_select_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3722>`_
h_apply_select_mono_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3687>`_
h_apply_select_mono_delta_rho_diexcp
Undocumented
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4051>`_
h_apply_select_mono_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6022>`_
h_apply_select_mono_di_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5351>`_
h_apply_select_mono_di_delta_rho_diexc
Undocumented
`h_apply_select_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5491>`_
h_apply_select_mono_di_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5456>`_
h_apply_select_mono_di_delta_rho_diexcp
Undocumented
`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#L5820>`_
h_apply_select_mono_di_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

1
plugins/Hartree_Fock/.gitignore vendored
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@ -21,5 +21,4 @@ Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
simple_SCF
tags

4
plugins/Hartree_Fock/README.rst
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@ -161,10 +161,6 @@ Documentation
optional: mo_basis.mo_coef
`simple_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/simple_SCF.irp.f#L1>`_
Undocumented
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
Threshold on the convergence of the Hartree Fock energy

46
plugins/MP2/README.rst
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@ -40,3 +40,49 @@ Needed Modules
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
h_apply_mp2
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_mp2_diexc
Undocumented
h_apply_mp2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mp2_diexcp
Undocumented
h_apply_mp2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_
Undocumented

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10
plugins/MRCC_Utils/README.rst
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@ -283,26 +283,26 @@ Documentation
Undocumented
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L553>`_
h_apply_mrcc
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#L3>`_
h_apply_mrcc_diexc
Undocumented
`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L127>`_
h_apply_mrcc_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L100>`_
h_apply_mrcc_diexcp
Undocumented
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L399>`_
h_apply_mrcc_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.

36
plugins/Molden/README.rst
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@ -38,3 +38,39 @@ Needed Modules
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`print_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L1>`_
Undocumented
`write_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L63>`_
Undocumented
`write_geometry <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L45>`_
Undocumented
`write_intro_gamess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L26>`_
Undocumented
`write_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L112>`_
Undocumented

100
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@ -107,156 +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#L791>`_
perturb_buffer_by_mono_delta_rho_one_point
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
=======
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
=======
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_epstein_nesbet
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_epstein_nesbet_2x2
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_epstein_nesbet_sc2
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`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>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
=======
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_epstein_nesbet_sc2_projected
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
=======
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_h_core
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
=======
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_by_mono_moller_plesset
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#L740>`_
perturb_buffer_delta_rho_one_point
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
=======
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
=======
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_epstein_nesbet
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
=======
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_epstein_nesbet_2x2
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
=======
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_epstein_nesbet_sc2
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
=======
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_epstein_nesbet_sc2_no_projected
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
=======
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_epstein_nesbet_sc2_projected
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
=======
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_h_core
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine.
<<<<<<< HEAD
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
=======
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
perturb_buffer_moller_plesset
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.

2
plugins/QmcChem/.gitignore vendored
View File

@ -16,11 +16,9 @@ Makefile.depend
Nuclei
Pseudo
Utils
e_curve_qmc
ezfio_interface.irp.f
irpf90.make
irpf90_entities
save_for_qmcchem
tags
target_pt2_qmc
test

2
plugins/QmcChem/README.rst
View File

@ -70,7 +70,7 @@ Documentation
Compute an energy when a threshold is applied
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/test.irp.f#L1>`_
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L1>`_
Undocumented

22
plugins/loc_cele/README.rst
View File

@ -20,3 +20,25 @@ Needed Modules
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/loc_cele/loc_cele.irp.f#L1>`_
This program performs a localization of the active orbitals
of a CASSCF wavefunction, reading the orbitals from a RASORB
file of molcas.
id1=max is the number of MO in a given symmetry.

2
plugins/loc_cele/loc_cele.irp.f
View File

@ -280,7 +280,7 @@
enddo !big loop over symmetry
10 format (4E18.12)
10 format (4E20.12)
! Now we copyt the newcmo into the mo_coef

13
scripts/module/qp_update_readme.py
View File

@ -44,7 +44,7 @@ def get_url(path_module_rel):
elif is_module(path_module_rel):
url = "http://github.com/LCPQ/quantum_package/tree/master/src"
else:
print "{0} Is not a valide module nor plugin".format(path_module_rel)
print "{0} Is not a valid module nor plugin".format(path_module_rel)
sys.exit(1)
return os.path.join(url, path_module_rel)
@ -155,10 +155,15 @@ def update_documentation(d_readmen, root_module):
l_doc = []
for irp in d_info[path]:
url = os.path.join(get_url(os.path.basename(path)), irp.file)
doc = extract_doc(root_module, irp.provider)
if ".irp.f_shell_" in irp.file:
print irp.file
l_doc += ["{0}".format(irp.provider),
doc,
""]
else:
l_doc += ["`{0} <{1}#L{2}>`_".format(irp.provider, url, irp.line),
doc,
""]
@ -196,8 +201,8 @@ if __name__ == '__main__':
fetch_splitted_data(d_readme, l_module_readme)
except IOError:
print l_module_readme, "is not a module and/or",
print "have not a `README.rst` file inside"
print "Abort..."
print "has not a `README.rst` file inside"
print "Aborting..."
sys.exit(1)
update_needed(d_readme)

23
src/Determinants/README.rst
View File

@ -314,21 +314,7 @@ Documentation
to repeat the excitations
<<<<<<< HEAD
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
Filters out the determinants that are not connected by H
returns the array idx which contains the index of the
determinants in the array key1 that interact
via the H operator with key2.
idx(0) is the number of determinants that interact with key1
.br
Determinants are taken from the psi_det_sorted_ab array
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
=======
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Create a wave function from all possible alpha x beta determinants
@ -891,13 +877,12 @@ Documentation
Weights in the state-average calculation of the density matrix
<<<<<<< HEAD
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
Energy that should be obtained when truncating the wave function (optional)
=======
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
Undocumented
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
Energy that should be obtained when truncating the wave function (optional)
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_

96
src/Ezfio_files/README.rst
View File

@ -195,95 +195,147 @@ Documentation
.br
`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
output_ao_basis
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_bitmask
Output file for Bitmask
output_cas_sd
Output file for CAS_SD
output_cid
Output file for CID
output_cisd
Output file for CISD
output_cisd_sc2_selected
Output file for CISD_SC2_selected
output_cisd_selected
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#L41>`_
output_ddci_selected
Output file for DDCI_selected
output_determinants
Output file for Determinants
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
output_electrons
Output file for Electrons
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
output_ezfio_files
Output file for Ezfio_files
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
output_fcidump
Output file for FCIdump
output_full_ci
Output file for Full_CI
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
output_generators_cas
Output file for Generators_CAS
output_generators_full
Output file for Generators_full
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
output_hartree_fock
Output file for Hartree_Fock
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
output_integrals_bielec
Output file for Integrals_Bielec
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
output_integrals_monoelec
Output file for Integrals_Monoelec
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
output_loc_cele
Output file for loc_cele
output_mo_basis
Output file for MO_Basis
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
output_moguess
Output file for MOGuess
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
output_molden
Output file for Molden
output_mp2
Output file for MP2
output_mrcc_cassd
Output file for MRCC_CASSD
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
output_mrcc_utils
Output file for MRCC_Utils
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
output_nuclei
Output file for Nuclei
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
output_perturbation
Output file for Perturbation
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
output_properties
Output file for Properties
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
output_pseudo
Output file for Pseudo
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
output_psiref_cas
Output file for Psiref_CAS
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
output_psiref_utils
Output file for Psiref_Utils
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
output_qmcchem
Output file for QmcChem
output_selectors_full
Output file for Selectors_full
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
output_singlerefmethod
Output file for SingleRefMethod
output_utils
Output file for Utils