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README.rst |
============== aux_quantities ============== This module contains some global variables (such as densities and energies) which are stored in the |EZFIO| directory in a different place than determinants. This is used in practice to store density matrices which can be obtained from any method, as long as they are stored in the same |MO| basis which is used for the calculations. In |RSDFT| calculations, this can be done to perform damping on the density in order to speed up the convergence. The main providers of that module are: * :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which are the one-body alpha and beta densities which are necessary read from the |EZFIO| directory. Thanks to these providers you can use any density matrix that does not necessarily corresponds to that of the current wave function.