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Refactor: charge mixing #3400
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WHUweiqingzhou
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Refactor: charge mixing #3400
WHUweiqingzhou
wants to merge
18
commits into
deepmodeling:develop
from
WHUweiqingzhou:refactor_mixing
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Fix #3363.
Now ABACUS has implemented various charge mixing methods. To avoid too many uses of if...elseif, a more general design is urgently needed. Besides that, possible new method, f.e. #3335 is also needed to be taken into consideration. To this end, I introduce two new local variables
_mixing_rho_type_numand_mixing_rho_unit_num.Notes:
_mixing_rho_type_numrepresents how many types of density stored in mixing data. f.e., if only mix charge density (including total density and magnetic density), this value is 1; if we also mix kinetic density,_mixing_rho_type_numwill be 2._mixing_rho_unit_numrepresents how many units of density in each density type. It is 1 fornspin=1(nspin=2(nspin=4(nspin=4using angle mixing method (List of Changes
_mixing_rho_type_numand_mixing_rho_unit_numincharge_mixing.hmix_rho_real()Kerker_screen_real()andinner_product_real()by using_mixing_rho_type_numand_mixing_rho_unit_num