Routines for Geometry optimization using Conjugate Gradients. More...

Functions/Subroutines
recursive subroutine, public	geoopt_cg (force_env, gopt_param, globenv, geo_section, gopt_env, x0, do_update)
	Driver for conjugate gradient optimization technique.

Detailed Description

Routines for Geometry optimization using Conjugate Gradients.

Function/Subroutine Documentation

recursive subroutine, public cg_optimizer::geoopt_cg	(	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,
		logical, intent(out), optional	do_update
	)

Driver for conjugate gradient optimization technique.

Parameters

Definition at line 111 of file cg_optimizer.F.

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