Documentation for module qs_gspace_mixing

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source: qs_gspace_mixing.F
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public Subroutines/Functions:

Driver for the g-space mixing, calls the proper routine given the requested method
allocation needed when density mixing is used
initialiation needed when gspace mixing is used
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SUBROUTINEgspace_mixing(qs_env, mixing_method, mixing_store, rho, para_env, iter_count)

Driver for the g-space mixing, calls the proper routine given the requested method

Arguments:
POINTER
:: qs_env ...
INTEGER
:: mixing_method ...
POINTER
:: mixing_store ...
POINTER
:: rho ...
POINTER
:: para_env ...
INTEGER
:: iter_count ...

SUBROUTINEmixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)

allocation needed when density mixing is used

Arguments:
POINTER
:: qs_env ...
INTEGER
:: mixing_method ...
OPTIONAL, POINTER
:: p_mix_new(:,:) ...
OPTIONAL, POINTER
:: p_delta(:,:) ...
INTEGER,
INTENT(in)
:: nspins ...
POINTER
:: mixing_store ...

SUBROUTINEmixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)

initialiation needed when gspace mixing is used

Arguments:
INTEGER,
INTENT(in)
:: mixing_method ...
POINTER
:: rho ...
POINTER
:: mixing_store ...
POINTER
:: para_env ...
OPTIONAL, POINTER
:: rho_atom(:) ...

SUBROUTINEself_consistency_check(rho_ao, p_delta, para_env, p_out, delta)

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Arguments:
POINTER
:: rho_ao(:,:) ...
POINTER
:: p_delta(:,:) ...
POINTER
:: para_env ...
POINTER
:: p_out(:,:) ...
REAL(dp),
INTENT(inout)
:: delta ...