mirror of
https://github.com/LCPQ/quantum_package
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53 lines
1.3 KiB
ReStructuredText
53 lines
1.3 KiB
ReStructuredText
.. _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 folder 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 methods, 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 convergence.
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The main providers of that module are:
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* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
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one-body alpha and beta densities which are necessary read from the EZFIO
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folder.
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Thanks to these providers you can use any density matrix that does not
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necessary 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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