cell_opt_utils Module Reference

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

Functions/Subroutines
subroutine, public	gopt_new_logger_create (new_logger, root_section, para_env, project_name, id_run)
	creates a new logger used for cell optimization algorithm More...
subroutine, public	gopt_new_logger_release (new_logger, root_section, para_env, project_name, id_run)
	releases a new logger used for cell optimization algorithm More...
subroutine, public	read_external_press_tensor (geo_section, cell, pres_ext, mtrx, rot)
	Reads the external pressure tensor. More...
subroutine, public	get_dg_dh (gradient, av_ptens, pres_ext, cell, mtrx, keep_angles, keep_symmetry, pres_int, pres_constr, constraint_id)
	Computes the derivatives for the cell. More...
subroutine, public	apply_cell_constraints (gradient, cell, keep_angles, keep_symmetry, constraint_id)
	Apply cell constraints. More...

Detailed Description

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

History

03.2008 - Teodoro Laino [tlaino] - University of Zurich - Cell Optimization

Function/Subroutine Documentation

gopt_new_logger_create()

subroutine, public cell_opt_utils::gopt_new_logger_create	(	type(cp_logger_type), pointer	new_logger,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		character(len=default_string_length), intent(out)	project_name,
		integer, intent(in)	id_run
	)

creates a new logger used for cell optimization algorithm

Parameters

new_logger	...
root_section	...
para_env	...
project_name	...
id_run	...

Author

Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 76 of file cell_opt_utils.F.

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gopt_new_logger_release()

subroutine, public cell_opt_utils::gopt_new_logger_release	(	type(cp_logger_type), pointer	new_logger,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		character(len=default_string_length), intent(in)	project_name,
		integer, intent(in)	id_run
	)

releases a new logger used for cell optimization algorithm

Parameters

new_logger	...
root_section	...
para_env	...
project_name	...
id_run	...

Author

Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 140 of file cell_opt_utils.F.

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read_external_press_tensor()

subroutine, public cell_opt_utils::read_external_press_tensor	(	type(section_vals_type), pointer	geo_section,
		type(cell_type), pointer	cell,
		real(kind=dp), intent(out)	pres_ext,
		real(kind=dp), dimension(3, 3), intent(out)	mtrx,
		real(kind=dp), dimension(3, 3), intent(in)	rot
	)

Reads the external pressure tensor.

Parameters

geo_section	...
cell	...
pres_ext	...
mtrx	...
rot	...

Author

Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 168 of file cell_opt_utils.F.

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get_dg_dh()

subroutine, public cell_opt_utils::get_dg_dh	(	real(kind=dp), dimension(:), pointer	gradient,
		real(kind=dp), dimension(3, 3), intent(in)	av_ptens,
		real(kind=dp), intent(in)	pres_ext,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(3, 3), intent(in)	mtrx,
		logical, intent(in), optional	keep_angles,
		logical, intent(in), optional	keep_symmetry,
		real(kind=dp), intent(out)	pres_int,
		real(kind=dp), intent(out)	pres_constr,
		integer, intent(in), optional	constraint_id
	)

Computes the derivatives for the cell.

Parameters

gradient	...
av_ptens	...
pres_ext	...
cell	...
mtrx	...
keep_angles	...
keep_symmetry	...
pres_int	...
pres_constr	...
constraint_id	...

Author

Teodoro Laino [tlaino] - University of Zurich - 03.2008

Definition at line 231 of file cell_opt_utils.F.

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apply_cell_constraints()

subroutine, public cell_opt_utils::apply_cell_constraints	(	real(kind=dp), dimension(:), pointer	gradient,
		type(cell_type), pointer	cell,
		logical, intent(in)	keep_angles,
		logical, intent(in)	keep_symmetry,
		integer, intent(in)	constraint_id
	)

Apply cell constraints.

Parameters

gradient	...
cell	...
keep_angles	...
keep_symmetry	...
constraint_id	...

Author

Matthias Krack (October 26, 2017, MK)

Definition at line 316 of file cell_opt_utils.F.

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