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.
subroutine, public	bfgs_read_restart_header (unit, stored_method, stored_ndf, stored_type, tagged, reference_cell, cell_frame)
	Read the metadata of a tagged BFGS restart, or identify a legacy raw Hessian.

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

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

Definition at line 126 of file bfgs_optimizer.F.

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subroutine, public bfgs_optimizer::bfgs_read_restart_header	(	integer, intent(in)	unit,
		integer, intent(out)	stored_method,
		integer, intent(out)	stored_ndf,
		integer, intent(out)	stored_type,
		logical, intent(out)	tagged,
		real(kind=dp), dimension(3, 3), intent(out)	reference_cell,
		real(kind=dp), dimension(3, 3), intent(out)	cell_frame )

Read the metadata of a tagged BFGS restart, or identify a legacy raw Hessian.

Parameters

unit	File unit, returned positioned at the first matrix column
stored_method	Matrix representation in the file
stored_ndf	Matrix dimension stored in a tagged file; zero for legacy files
stored_type	Optimization type stored in a tagged file; zero for legacy files
tagged	Whether the file contains coordinate and representation metadata
reference_cell	Stored CELL_OPT reference cell
cell_frame	Stored canonical-to-input cell frame

Definition at line 675 of file bfgs_optimizer.F.

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