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64 lines
1.6 KiB
ReStructuredText
64 lines
1.6 KiB
ReStructuredText
.. _module_aux_quantities:
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.. program:: aux_quantities
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.. default-role:: option
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==============
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aux_quantities
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==============
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This module contains some global variables (such as densities and energies)
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which are stored in the |EZFIO| directory in a different place than determinants.
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This is used in practice to store density matrices which can be obtained from
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any method, as long as they are stored in the same |MO| basis which is used for
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the calculations. In |RSDFT| calculations, this can be done to perform damping
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on the density in order to speed up the convergence.
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The main providers of that module are:
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* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
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are the one-body alpha and beta densities which are necessary read from the
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|EZFIO| directory.
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Thanks to these providers you can use any density matrix that does not
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necessarily corresponds to that of the current wave function.
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EZFIO parameters
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----------------
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.. option:: data_energy_var
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Variational energy computed with the wave function
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.. option:: data_energy_proj
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Projected energy computed with the wave function
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.. option:: data_one_e_dm_alpha_mo
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Alpha one body density matrix on the |MO| basis computed with the wave function
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.. option:: data_one_e_dm_beta_mo
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Beta one body density matrix on the |MO| basis computed with the wave function
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.. option:: data_one_e_dm_alpha_ao
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Alpha one body density matrix on the |AO| basis computed with the wave function
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.. option:: data_one_e_dm_beta_ao
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Beta one body density matrix on the |AO| basis computed with the wave function
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