bfgs_optimizer Module Reference

Routines for Geometry optimization using BFGS algorithm. More...

Functions/Subroutines
recursive subroutine, public	geoopt_bfgs (force_env, gopt_param, globenv, geo_section, gopt_env, x0)
	Main driver for BFGS geometry optimizations. More...

Detailed Description

Routines for Geometry optimization using BFGS algorithm.

History

Module modified by Pierre-André Cazade [pcazade] 01.2020 - University of Limerick. Modifications enable Space Group Symmetry.

Function/Subroutine Documentation

geoopt_bfgs()

recursive subroutine, public bfgs_optimizer::geoopt_bfgs	(	type(force_env_type), pointer	force_env,
		type(gopt_param_type), pointer	gopt_param,
		type(global_environment_type), pointer	globenv,
		type(section_vals_type), pointer	geo_section,
		type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	x0
	)

Main driver for BFGS geometry optimizations.

Parameters

force_env	...
gopt_param	...
globenv	...
geo_section	...
gopt_env	...
x0	...

History

01.2020 modified to perform Space Group Symmetry [pcazade]

Definition at line 137 of file bfgs_optimizer.F.

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