Documentation for module gopt_param_types

contains typo and related routines to handle parameters controlling the GEO_OPT module

source: gopt_param_types.F
Loading...

public Types:

gopt_param_type
...

public Subroutines/Functions:

reads the parameters of the geopmetry optimizer
...

public Types:

TYPE :: gopt_param_type

...


LOGICAL
:: fletcher_reeves ...
INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
INTEGER
:: method_id ...
INTEGER
:: type_id ...
INTEGER
:: ts_method_id ...
INTEGER
:: cell_method_id ...
INTEGER
:: shellcore_method_id ...
INTEGER
:: max_f_per_iter ...
INTEGER
:: max_iter ...
INTEGER
:: max_h_rank ...
INTEGER
:: max_steep_steps ...
REAL(dp)
:: restart_limit ...
REAL(dp)
:: wanted_proj_gradient ...
REAL(dp)
:: wanted_rel_f_error ...
REAL(dp)
:: max_dr ...
REAL(dp)
:: max_force ...
REAL(dp)
:: rms_dr ...
REAL(dp)
:: rms_force ...
REAL(dp)
:: dimer_angle_tol ...
:: cg_ls ...

SUBROUTINEgopt_param_read(gopt_param, gopt_section, type_id)

reads the parameters of the geopmetry optimizer

Arguments:
POINTER
:: gopt_param ...
POINTER
:: gopt_section ...
INTEGER,
INTENT(in),
OPTIONAL
:: type_id ...

SUBROUTINEgopt_param_release(gopt_param)

...

Arguments:
POINTER
:: gopt_param the geometry optimization environment to release

private Parameters/Types:

private Types:

TYPE :: cg_ls_param_type

stores the parameters nedeed for a geometry optimization


INTEGER
:: brent_max_iter ...
INTEGER
:: type_id ...
REAL(dp)
:: brent_tol ...
REAL(dp)
:: brack_limit ...
REAL(dp)
:: initial_step ...
REAL(dp)
:: max_step ...
LOGICAL
:: grad_only ...