Documentation for module qs_scf_wfn_mix

Does all kind of post scf calculations for GPW/GAPW

source: qs_scf_wfn_mix.F
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public Subroutines/Functions:

writes a new 'mixed' set of mos to restart file, without touching the current MOs

SUBROUTINEwfn_mix(mos, particle_set, dft_section, qs_kind_set, unoccupied_orbs, scf_env, matrix_s, output_unit, marked_states)

writes a new 'mixed' set of mos to restart file, without touching the current MOs

Arguments:
POINTER
:: mos(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: dft_section ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: unoccupied_orbs(:) ...
POINTER
:: scf_env ...
POINTER
:: matrix_s(:) ...
INTEGER
:: output_unit ...
INTEGER,
OPTIONAL, POINTER
:: marked_states(:,:,:) ...