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

Functions/Subroutines
subroutine, public	gopt_f_create_x0 (gopt_env, x0)
	returns the value of the parameters for the actual configuration
subroutine, public	cp_eval_at (gopt_env, x, f, gradient, master, final_evaluation, para_env)
	evaluete the potential energy and its gradients using an array with same dimension as the particle_set
subroutine, public	gopt_f_ii (its, output_unit)
	Prints iteration step of the optimization procedure on screen.
subroutine, public	gopt_f_io_init (gopt_env, output_unit, opt_energy, wildcard, its, used_time)
	Handles the Output during an optimization run.
subroutine, public	gopt_f_io (gopt_env, force_env, root_section, its, opt_energy, output_unit, eold, emin, wildcard, gopt_param, ndf, dx, xi, conv, pred, rat, step, rad, used_time)
	Handles the Output during an optimization run.
recursive subroutine, public	gopt_f_io_finalize (gopt_env, force_env, x0, conv, its, root_section, para_env, master, output_unit)
	Handles the Output at the end of an optimization run.
subroutine, public	print_geo_opt_header (gopt_env, output_unit, label)
	...
subroutine, public	print_geo_opt_nc (gopt_env, output_unit)
	...
subroutine, public	apply_cell_change (gopt_env, cell, x, update_forces)
	Apply coordinate transformations after cell (shape) change.

Detailed Description

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

History: none

Function/Subroutine Documentation

◆ gopt_f_create_x0()

subroutine, public gopt_f_methods::gopt_f_create_x0	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	x0 )

returns the value of the parameters for the actual configuration

Parameters

gopt_env	the geometry optimization environment you want the info about x0: the parameter vector (is allocated by this routine)
x0	...

History

Cell optimization revised (06.11.2012,MK)

Definition at line 104 of file gopt_f_methods.F.

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◆ cp_eval_at()

subroutine, public gopt_f_methods::cp_eval_at	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	x,
		real(kind=dp), intent(out), optional	f,
		real(kind=dp), dimension(:), optional, pointer	gradient,
		integer, intent(in)	master,
		logical, intent(in), optional	final_evaluation,
		type(mp_para_env_type), pointer	para_env )

evaluete the potential energy and its gradients using an array with same dimension as the particle_set

Parameters

gopt_env	the geometry optimization environment
x	the position where the function should be evaluated
f	the function value
gradient	the value of its gradient
master	...
final_evaluation	...
para_env	...

History: CELL OPTIMIZATION: Teodoro Laino [tlaino] - University of Zurich - 03.2008 07.2020 Pierre Cazade [pcazade] Space Group Symmetry

Author: Teodoro Laino [tlaino] - University of Zurich - 01.2008

Definition at line 171 of file gopt_f_methods.F.

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◆ gopt_f_ii()

subroutine, public gopt_f_methods::gopt_f_ii	(	integer, intent(in)	its,
		integer, intent(in)	output_unit )

Prints iteration step of the optimization procedure on screen.

Parameters

its	...
output_unit	...

Author: Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 380 of file gopt_f_methods.F.

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◆ gopt_f_io_init()

subroutine, public gopt_f_methods::gopt_f_io_init	(	type(gopt_f_type), pointer	gopt_env,
		integer, intent(in)	output_unit,
		real(kind=dp)	opt_energy,
		character(len=5)	wildcard,
		integer, intent(in)	its,
		real(kind=dp)	used_time )

Handles the Output during an optimization run.

Parameters

gopt_env	...
output_unit	...
opt_energy	...
wildcard	...
its	...
used_time	...

Author: Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 403 of file gopt_f_methods.F.

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◆ gopt_f_io()

subroutine, public gopt_f_methods::gopt_f_io	(	type(gopt_f_type), pointer	gopt_env,
		type(force_env_type), pointer	force_env,
		type(section_vals_type), pointer	root_section,
		integer, intent(in)	its,
		real(kind=dp), intent(in)	opt_energy,
		integer, intent(in)	output_unit,
		real(kind=dp)	eold,
		real(kind=dp)	emin,
		character(len=5)	wildcard,
		type(gopt_param_type), pointer	gopt_param,
		integer, intent(in), optional	ndf,
		real(kind=dp), dimension(:), intent(in), optional	dx,
		real(kind=dp), dimension(:), optional, pointer	xi,
		logical, optional	conv,
		real(kind=dp), intent(in), optional	pred,
		real(kind=dp), intent(in), optional	rat,
		real(kind=dp), intent(in), optional	step,
		real(kind=dp), intent(in), optional	rad,
		real(kind=dp)	used_time )

Handles the Output during an optimization run.

Parameters

gopt_env	...
force_env	...
root_section	...
its	...
opt_energy	...
output_unit	...
eold	...
emin	...
wildcard	...
gopt_param	...
ndf	...
dx	...
xi	...
conv	...
pred	...
rat	...
step	...
rad	...
used_time	...

Author: Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 502 of file gopt_f_methods.F.

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◆ gopt_f_io_finalize()

recursive subroutine, public gopt_f_methods::gopt_f_io_finalize	(	type(gopt_f_type), pointer	gopt_env,
		type(force_env_type), pointer	force_env,
		real(kind=dp), dimension(:), pointer	x0,
		logical	conv,
		integer	its,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	master,
		integer, intent(in)	output_unit )

Handles the Output at the end of an optimization run.

Parameters

gopt_env	...
force_env	...
x0	...
conv	...
its	...
root_section	...
para_env	...
master	...
output_unit	...

Author: Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 657 of file gopt_f_methods.F.

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◆ print_geo_opt_header()

subroutine, public gopt_f_methods::print_geo_opt_header	(	type(gopt_f_type), pointer	gopt_env,
		integer, intent(in)	output_unit,
		character(len=*), intent(in)	label )

...

Parameters

gopt_env	...
output_unit	...
label	...

Date: 01.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 1210 of file gopt_f_methods.F.

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◆ print_geo_opt_nc()

subroutine, public gopt_f_methods::print_geo_opt_nc	(	type(gopt_f_type), pointer	gopt_env,
		integer, intent(in)	output_unit )

...

Parameters

gopt_env	...
output_unit	...

Date: 01.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 1249 of file gopt_f_methods.F.

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◆ apply_cell_change()

subroutine, public gopt_f_methods::apply_cell_change	(	type(gopt_f_type), pointer	gopt_env,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:), pointer	x,
		logical, intent(in)	update_forces )

Apply coordinate transformations after cell (shape) change.

Parameters

gopt_env	...
cell	...
x	...
update_forces	...

Date: 05.11.2012 (revised version of unbiase_coordinates moved here, MK)

Author: Matthias Krack

Version: 1.0

Definition at line 1332 of file gopt_f_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ gopt_f_create_x0()

◆ cp_eval_at()

◆ gopt_f_ii()

◆ gopt_f_io_init()

◆ gopt_f_io()

◆ gopt_f_io_finalize()

◆ print_geo_opt_header()

◆ print_geo_opt_nc()

◆ apply_cell_change()