Documentation for module embed_types

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source: embed_types.F
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public Types:

embed_env_type
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opt_embed_pot_type
Type containing main data for embedding potential optimization

public Subroutines/Functions:

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Get the embed environment.
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public Types:

TYPE :: embed_env_type

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INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
TYPE(cell_type),
POINTER :: cell_ref ...
POINTER :: para_env ...
POINTER :: subsys ...
POINTER :: input ...
REAL(dp),
DIMENSION(:), POINTER :: energies ...
INTEGER
:: new_group ...
INTEGER
:: ngroups ...
INTEGER,
DIMENSION(:), POINTER :: group_distribution ...
DIMENSION(:), POINTER :: sub_para_env ...
DIMENSION(:), POINTER :: sub_logger ...
REAL(dp)
:: pot_energy ...

TYPE :: opt_embed_pot_type

Type containing main data for embedding potential optimization


TYPE(cp_fm_type),
POINTER :: embed_pot_coef ...
TYPE(cp_fm_type),
POINTER :: embed_pot_grad ...
TYPE(cp_fm_type),
POINTER :: step ...
TYPE(cp_fm_type),
POINTER :: embed_pot_hess ...
TYPE(cp_fm_type),
POINTER :: prev_embed_pot_coef ...
TYPE(cp_fm_type),
POINTER :: prev_embed_pot_grad ...
TYPE(cp_fm_type),
POINTER :: prev_embed_pot_hess ...
TYPE(cp_fm_type),
POINTER :: kinetic_mat ...
REAL(dp),
ALLOCATABLE, DIMENSION(:) :: w_func ...
REAL(dp),
ALLOCATABLE, DIMENSION(:) :: max_diff ...
REAL(dp),
ALLOCATABLE, DIMENSION(:) :: int_diff ...
INTEGER
:: n_iter ...
INTEGER
:: i_iter ...
INTEGER
:: dimen_aux ...
INTEGER
:: last_accepted ...
INTEGER
:: dimen_var_aux ...
REAL(dp)
:: lambda ...
REAL(dp)
:: allowed_decrease ...
REAL(dp)
:: max_trad ...
REAL(dp)
:: min_trad ...
REAL(dp)
:: grad_norm ...
TYPE(pw_p_type),
POINTER :: const_pot ...
REAL(dp)
:: reg_term ...
REAL(dp)
:: trust_rad ...
REAL(dp)
:: conv_max ...
REAL(dp)
:: conv_int ...
REAL(dp)
:: conv_max_spin ...
REAL(dp)
:: conv_int_spin ...
REAL(dp)
:: step_len ...
LOGICAL
:: accept_step ...
LOGICAL
:: newton_step ...
LOGICAL
:: level_shift ...
LOGICAL
:: add_const_pot ...
LOGICAL
:: converged ...
LOGICAL
:: read_embed_pot ...
LOGICAL
:: change_spin ...
LOGICAL
:: open_shell_embed ...
DIMENSION(:), POINTER :: lri ...

SUBROUTINEembed_env_create(embed_env, para_env)

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Arguments:
POINTER
:: embed_env ...
POINTER
:: para_env the parallel environement for the qs_env

SUBROUTINEembed_env_release(embed_env)

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Arguments:
POINTER
:: embed_env ...

SUBROUTINEembed_env_retain(embed_env)

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Arguments:
POINTER
:: embed_env ...

SUBROUTINEget_embed_env(embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, para_env, sub_para_env, subsys, input, results, pot_energy)

Get the embed environment.

Arguments:
INTENT(in)
:: embed_env ...
OPTIONAL, POINTER
:: atomic_kind_set(:) ...
OPTIONAL, POINTER
:: particle_set(:) ...
OPTIONAL, POINTER
:: local_particles ...
OPTIONAL, POINTER
:: local_molecules ...
OPTIONAL, POINTER
:: molecule_kind_set(:) ...
OPTIONAL, POINTER
:: molecule_set(:) ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref ...
OPTIONAL, POINTER
:: para_env ...
OPTIONAL, POINTER
:: sub_para_env(:) ...
OPTIONAL, POINTER
:: subsys ...
OPTIONAL, POINTER
:: input ...
OPTIONAL, POINTER
:: results ...
REAL(dp),
OPTIONAL
:: pot_energy ...

SUBROUTINEset_embed_env(embed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, subsys, input, sub_para_env)

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Arguments:
POINTER
:: embed_env ...
OPTIONAL, POINTER
:: atomic_kind_set(:) ...
OPTIONAL, POINTER
:: particle_set(:) ...
OPTIONAL, POINTER
:: local_particles ...
OPTIONAL, POINTER
:: local_molecules ...
OPTIONAL, POINTER
:: molecule_kind_set(:) ...
OPTIONAL, POINTER
:: molecule_set(:) ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref ...
OPTIONAL, POINTER
:: subsys ...
OPTIONAL, POINTER
:: input ...
OPTIONAL, POINTER
:: sub_para_env(:) ...