Documentation for module gopt_f_types

contains a functional that calculates the energy and its derivatives for the geometry optimizer

source: gopt_f_types.F
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public Types:

gopt_f_type
calculates the potential energy of a system, and its derivatives

public Subroutines/Functions:

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SUBROUTINE RECURSIVE
gopt_f_release (gopt_env)
...
SUBROUTINE
gopt_f_retain (gopt_env)
...

public Types:

TYPE :: gopt_f_type

calculates the potential energy of a system, and its derivatives


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
INTEGER
:: nfree ...
INTEGER
:: type_id ...
INTEGER
:: ts_method_id ...
INTEGER
:: cell_method_id ...
INTEGER
:: shellcore_method_id ...
LOGICAL
:: dimer_rotation ...
LOGICAL
:: do_line_search ...
LOGICAL
:: eval_opt_geo ...
:: label ...
:: tag ...
POINTER :: force_env ...
POINTER :: globenv ...
POINTER :: motion_section ...
POINTER :: geo_section ...
POINTER :: dimer_env ...
POINTER :: gopt_dimer_env ...
POINTER :: gopt_dimer_param ...
POINTER :: cell_env ...
REAL(dp),
DIMENSION(3,3) :: h_ref ...
LOGICAL
:: require_consistent_energy_force ...

RECURSIVE SUBROUTINEgopt_f_create(gopt_env, gopt_param, force_env, globenv, geo_opt_section, eval_opt_geo)

...

Arguments:
POINTER
:: gopt_env the geometry optimization environment to be created force_env:
POINTER
:: gopt_param ...
POINTER
:: force_env ...
POINTER
:: globenv ...
POINTER
:: geo_opt_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: eval_opt_geo ...

RECURSIVE SUBROUTINEgopt_f_release(gopt_env)

...

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

SUBROUTINEgopt_f_retain(gopt_env)

...

Arguments:
POINTER
:: gopt_env the geometry optimization environment to retain