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

Data Types
type	gopt_f_type
	calculates the potential energy of a system, and its derivatives More...

Functions/Subroutines
recursive subroutine, public	gopt_f_create (gopt_env, gopt_param, force_env, globenv, geo_opt_section, eval_opt_geo)
	...

subroutine, public	gopt_f_retain (gopt_env)
	...

recursive subroutine, public	gopt_f_release (gopt_env)
	...

Detailed Description

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

History: 01.2008 - Luca Bellucci and Teodoro Laino - Generalizing for Dimer Method. 03.2008 - Teodoro Laino [tlaino] - University of Zurich - Cell Optimization

Function/Subroutine Documentation

recursive subroutine, public gopt_f_types::gopt_f_create	(	type(gopt_f_type), pointer	gopt_env,
		type(gopt_param_type), pointer	gopt_param,
		type(force_env_type), pointer	force_env,
		type(global_environment_type), pointer	globenv,
		type(section_vals_type), pointer	geo_opt_section,
		logical, intent(in), optional	eval_opt_geo
	)

...

Parameters

gopt_env	the geometry optimization environment to be created force_env:
gopt_param	...
force_env	...
globenv	...
geo_opt_section	...
eval_opt_geo	...

Definition at line 93 of file gopt_f_types.F.

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subroutine, public gopt_f_types::gopt_f_retain ( type(gopt_f_type), pointer gopt_env )

...

Parameters

gopt_env the geometry optimization environment to retain

Definition at line 185 of file gopt_f_types.F.

recursive subroutine, public gopt_f_types::gopt_f_release ( type(gopt_f_type), pointer gopt_env )

...

Parameters

gopt_env the geometry optimization environment to release

Definition at line 199 of file gopt_f_types.F.

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