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, 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.
subroutine, public	gopt_f_space_group_show (gopt_env, geo_section, output_unit)
	Identify and print the space group of the current structure (SHOW_SPACE_GROUP).
subroutine, public	gopt_f_set_h_ref (gopt_env, h_ref)
	Update the reference cell in gopt_env and spgrcell_ref.
subroutine, public	gopt_f_restore_cell_manifold (gopt_env, reference_cell, x0)
	Re-anchor the cell constraint manifold at reference_cell and remap x0.
subroutine, public	gopt_f_project_coord (gopt_env, x)
	Project optimizer coordinates onto the space-group-invariant subspace.
subroutine, public	gopt_f_project_vector (gopt_env, v)
	Project a gradient, step, or search direction onto the space-group subspace.

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 124 of file gopt_f_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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,
		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	...
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 222 of file gopt_f_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 461 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ 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 519 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ 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 603 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ 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 746 of file gopt_f_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ 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 1354 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ 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 1393 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ 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 1476 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ gopt_f_space_group_show()

subroutine, public gopt_f_methods::gopt_f_space_group_show	(	type(gopt_f_type), pointer	gopt_env,
		type(section_vals_type), pointer	geo_section,
		integer, intent(in)	output_unit )

Identify and print the space group of the current structure (SHOW_SPACE_GROUP).

Parameters

gopt_env	geometry optimization environment
geo_section	GEO_OPT or CELL_OPT input section
output_unit	print-key output unit

Definition at line 1586 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ gopt_f_set_h_ref()

subroutine, public gopt_f_methods::gopt_f_set_h_ref	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(3, 3), intent(in)	h_ref )

Update the reference cell in gopt_env and spgrcell_ref.

Parameters

gopt_env	geometry optimization environment
h_ref	new 3x3 reference cell matrix

Definition at line 1606 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ gopt_f_restore_cell_manifold()

subroutine, public gopt_f_methods::gopt_f_restore_cell_manifold	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(3, 3), intent(in)	reference_cell,
		real(kind=dp), dimension(:), intent(inout)	x0 )

Re-anchor the cell constraint manifold at reference_cell and remap x0.

Parameters

gopt_env	geometry optimization environment
reference_cell	initial cell matrix from the BFGS restart header
x0	optimization coordinate vector. This routine updates the cell block of x0 in place.

Definition at line 1624 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ gopt_f_project_coord()

subroutine, public gopt_f_methods::gopt_f_project_coord	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), intent(inout)	x )

Project optimizer coordinates onto the space-group-invariant subspace.

Parameters

gopt_env	geometry optimization environment
x	coordinate vector to symmetrize in place

Definition at line 1701 of file gopt_f_methods.F.

Here is the caller graph for this function:

◆ gopt_f_project_vector()

subroutine, public gopt_f_methods::gopt_f_project_vector	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), intent(inout)	v )

Project a gradient, step, or search direction onto the space-group subspace.

Parameters

gopt_env	geometry optimization environment
v	vector to symmetrize in place (rotations only, no translations)

Definition at line 1713 of file gopt_f_methods.F.

Here is the caller graph for this function:

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()

◆ gopt_f_space_group_show()

◆ gopt_f_set_h_ref()

◆ gopt_f_restore_cell_manifold()

◆ gopt_f_project_coord()

◆ gopt_f_project_vector()