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22 lines
816 B
ReStructuredText
22 lines
816 B
ReStructuredText
==============
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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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