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

Functions/Subroutines
recursive subroutine, public	cg_linmin (gopt_env, xvec, xi, g, opt_energy, output_unit, gopt_param, globenv)
	Main driver for line minimization routines for CG.

subroutine, public	get_conjugate_direction (gopt_env, fletcher_reeves, g, xi, h)
	Computes the Conjugate direction for the next search.

Detailed Description

Utilities for Geometry optimization using Conjugate Gradients.

Function/Subroutine Documentation

recursive subroutine, public cg_utils::cg_linmin	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	xvec,
		real(kind=dp), dimension(:), pointer	xi,
		real(kind=dp), dimension(:), pointer	g,
		real(kind=dp), intent(inout)	opt_energy,
		integer	output_unit,
		type(gopt_param_type), pointer	gopt_param,
		type(global_environment_type), pointer	globenv
	)

Main driver for line minimization routines for CG.

Parameters

Definition at line 91 of file cg_utils.F.

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subroutine, public cg_utils::get_conjugate_direction	(	type(gopt_f_type), pointer	gopt_env,
		logical, intent(in)	fletcher_reeves,
		real(kind=dp), dimension(:), pointer	g,
		real(kind=dp), dimension(:), pointer	xi,
		real(kind=dp), dimension(:), pointer	h
	)

Computes the Conjugate direction for the next search.

Parameters

gopt_env	...
Fletcher_Reeves	...
g	contains the theta of the previous step.. (norm 1.0 vector)
xi	contains the -theta of the present step.. (norm 1.0 vector)
h	contains the search direction of the previous step (must be orthogonal to nvec of the previous step (nvec_old))

Definition at line 1064 of file cg_utils.F.

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