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155 lines
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155 lines
5.4 KiB
ReStructuredText
=================
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Properties Module
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=================
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L61>`_
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array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
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for all the z points that are given (N_z_pts)
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`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L130>`_
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array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
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for one specific z point
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`average_position <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L1>`_
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average_position(1) = <psi_det|X|psi_det>
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average_position(2) = <psi_det|Y|psi_det>
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average_position(3) = <psi_det|Z|psi_det>
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`average_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L27>`_
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average_spread(1) = <psi_det|X^2|psi_det>
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average_spread(2) = <psi_det|Y^2|psi_det>
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average_spread(3) = <psi_det|Z^2|psi_det>
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`delta_z <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L4>`_
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Undocumented
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`diag_o1_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L91>`_
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Computes <i|O1|i>
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`diag_o1_mat_elem_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L210>`_
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Computes <i|O1(alpha) -O1(beta)|i>
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`filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L240>`_
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Filters out the determinants that are not connected through PURE
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.br
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MONO EXCITATIONS OPERATORS (a^{\dagger}j a_i)
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.br
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returns the array idx which contains the index of the
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.br
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determinants in the array key1 that interact
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.br
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via some PURE MONO EXCITATIONS OPERATORS
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.br
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idx(0) is the number of determinants that interact with key1
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`get_average <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/average.irp.f#L1>`_
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computes the average value of a pure MONO ELECTRONIC OPERATOR
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whom integrals on the MO basis are stored in "array"
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and with the density is stored in "density"
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`i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L1>`_
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Returns <i|O1|j> where i and j are determinants
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and O1 is a ONE BODY OPERATOR
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array is the array of the mono electronic operator
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on the MO basis
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`i_o1_j_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L158>`_
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Returns <i|O1(alpha) - O1(beta)|j> where i and j are determinants
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and O1 is a ONE BODY OPERATOR
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array is the array of the mono electronic operator
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on the MO basis
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`i_o1_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L52>`_
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<key|O1|psi> for the various Nstates
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and O1 is a ONE BODY OPERATOR
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array is the array of the mono electronic operator
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on the MO basis
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`i_o1_psi_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L119>`_
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<key|O1(alpha) - O1(beta)|psi> for the various Nstates
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and O1 is a ONE BODY OPERATOR
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array is the array of the mono electronic operator
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on the MO basis
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`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L118>`_
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fortran unit for the writing of the integrated delta_rho
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`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L15>`_
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.br
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integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
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chosen
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.br
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`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L212>`_
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.br
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integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
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on the MO basis
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.br
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`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L184>`_
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.br
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array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
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on the MO basis
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.br
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`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L1>`_
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Undocumented
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`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L3>`_
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Undocumented
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`test_average_value_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L25>`_
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Undocumented
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`test_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L56>`_
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Undocumented
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`z_max <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L3>`_
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Undocumented
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`z_min <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L2>`_
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Undocumented
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`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/ezfio_interface.irp.f#L6>`_
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z point on which the integrated delta rho is calculated
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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