Documentation for module optimize_embedding_potential

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source: optimize_embedding_potential.F
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public Subroutines/Functions:

Calculates the derivative of the embedding potential wrt to the expansion coefficients
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Creates a subsystem embedding potential
FUNCTION
REAL(dp)
max_dens_diff (diff_rho_r)
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Takes maximization step in embedding potential optimization
Creates and allocates objects for optimization of embedding potential
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Prints a cube for the (rho_A + rho_B - rho_ref) to be minimized in embedding
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SUBROUTINE
step_control (opt_embed)
Controls the step, changes the trust radius if needed in maximization of the V_emb

SUBROUTINEcalculate_embed_pot_grad(qs_env, diff_rho_r, opt_embed)

Calculates the derivative of the embedding potential wrt to the expansion coefficients

Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type),
ALLOCATABLE
:: diff_rho_r(:) ...
:: opt_embed ...

SUBROUTINEconv_check_embed(opt_embed, diff_rho_r, nspins, output_unit)

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Arguments:
:: opt_embed ...
TYPE(pw_p_type),
ALLOCATABLE
:: diff_rho_r(:) ...
INTEGER
:: nspins ...
INTEGER
:: output_unit ...

SUBROUTINEinit_embed_pot(qs_env, embed_pot, const_pot, add_const_pot)

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Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type),
POINTER
:: embed_pot ...
TYPE(pw_p_type),
POINTER
:: const_pot ...
LOGICAL
:: add_const_pot ...

SUBROUTINEmake_subsys_embed_pot(qs_env, embed_pot, embed_pot_subsys)

Creates a subsystem embedding potential

Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type),
POINTER
:: embed_pot ...
TYPE(pw_p_type),
POINTER
:: embed_pot_subsys ...

FUNCTIONmax_dens_diff(diff_rho_r)

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Return Value ::
REAL(dp)
Arguments:
TYPE(pw_p_type)
:: diff_rho_r ...

SUBROUTINEopt_embed_step(opt_embed, embed_pot, qs_env)

Takes maximization step in embedding potential optimization

Arguments:
:: opt_embed ...
TYPE(pw_p_type),
POINTER
:: embed_pot ...
POINTER
:: qs_env ...

SUBROUTINEprepare_embed_opt(qs_env, opt_embed, opt_embed_section, nspins)

Creates and allocates objects for optimization of embedding potential

Arguments:
POINTER
:: qs_env ...
:: opt_embed ...
POINTER
:: opt_embed_section ...
INTEGER
:: nspins ...

SUBROUTINErelease_opt_embed(opt_embed)

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Arguments:
:: opt_embed ...

SUBROUTINEstep_control(opt_embed)

Controls the step, changes the trust radius if needed in maximization of the V_emb

Arguments:
:: opt_embed ...