325 lines
12 KiB
ReStructuredText
325 lines
12 KiB
ReStructuredText
=================
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Properties Module
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=================
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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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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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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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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L76>`_
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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/plugins/Properties/delta_rho.irp.f#L151>`_
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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/plugins/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/plugins/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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`conversion_factor_cm_1_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L85>`_
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Conversion factor for the calculation of the hcc, according to the nuclear charge
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`conversion_factor_gauss_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L84>`_
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Conversion factor for the calculation of the hcc, according to the nuclear charge
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`conversion_factor_mhz_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L83>`_
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Conversion factor for the calculation of the hcc, according to the nuclear charge
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`delta_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L14>`_
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Undocumented
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`diag_o1_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/Properties/slater_rules_mono_electronic.irp.f#L210>`_
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Computes <i|O1(alpha) -O1(beta)|i>
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`electronic_population_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L60>`_
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spin population on the ao basis :
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spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
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`electronic_population_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L61>`_
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spin population on the ao basis :
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spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
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`filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/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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`give_all_act_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/give_mos_at_r.irp.f#L1>`_
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Undocumented
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`give_all_core_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/give_mos_at_r.irp.f#L19>`_
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Undocumented
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`gross_orbital_product_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L79>`_
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gross orbital product
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`gross_orbital_product_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L80>`_
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gross orbital product
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`i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/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/plugins/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/plugins/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/plugins/Properties/delta_rho.irp.f#L139>`_
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fortran unit for the writing of the integrated delta_rho
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`i_unit_x_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L1>`_
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Undocumented
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`i_unit_y_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L10>`_
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Undocumented
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`i_unit_z_two_body_diag_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L28>`_
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Undocumented
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`i_unit_z_two_body_extra_diag_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L19>`_
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Undocumented
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`i_unit_z_two_body_total_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L37>`_
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Undocumented
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`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L30>`_
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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/plugins/Properties/delta_rho.irp.f#L240>`_
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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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`iso_hcc_cm_1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L134>`_
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isotropic hyperfine coupling constants among the various atoms
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`iso_hcc_gauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L133>`_
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isotropic hyperfine coupling constants among the various atoms
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`iso_hcc_mhz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L132>`_
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isotropic hyperfine coupling constants among the various atoms
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`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L212>`_
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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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`mulliken_densities_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L96>`_
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.br
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`mulliken_densities_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L97>`_
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.br
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`mulliken_spin_densities <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L47>`_
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ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
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`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L23>`_
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Undocumented
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`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/provide_deltarho.irp.f#L1>`_
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Undocumented
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`print_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L148>`_
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Undocumented
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`print_hcc_main <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_hcc.irp.f#L1>`_
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Undocumented
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`print_mulliken <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_mulliken.irp.f#L1>`_
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Undocumented
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`print_mulliken_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L113>`_
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Undocumented
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`print_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_spin_density.irp.f#L1>`_
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Undocumented
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`spin_dens_coord <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
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oordinate on which you are going to plot the spin density
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nd integrate over the ohters
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pin_dens_coord = 1 === X
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pin_dens_coord = 2 === Y
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pin_dens_coord = 3 === Z
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`spin_density_at_nucleous <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L1>`_
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value of the spin density at each nucleus
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`spin_density_at_nucleous_contrib_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L53>`_
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value of the spin density at each nucleus
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`spin_density_at_nucleous_contrib_mo_test <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L54>`_
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value of the spin density at each nucleus
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`spin_density_at_nucleous_contrib_per_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L22>`_
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value of the spin density at each nucleus
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`spin_density_at_nucleous_from_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L21>`_
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value of the spin density at each nucleus
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`spin_gross_orbital_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L32>`_
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gross orbital product for the spin population
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`spin_population <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L2>`_
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spin population on the ao basis :
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spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
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`spin_population_angular_momentum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L17>`_
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Undocumented
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`spin_population_angular_momentum_per_atom <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L18>`_
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Undocumented
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`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/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/plugins/Properties/routines_test.irp.f#L56>`_
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Undocumented
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`test_two_bod <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/test_two_body_dm.irp.f#L1>`_
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Undocumented
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`threshld_two_bod_dm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/ezfio_interface.irp.f#L6>`_
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threshold for the values of the alpha/beta two body dm evaluation
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`z_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L16>`_
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Undocumented
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`z_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L15>`_
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Undocumented
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`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/ezfio_interface.irp.f#L40>`_
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z point on which the integrated delta rho is calculated
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