Handles all functions related to the CELL. More...

Functions/Subroutines
subroutine, public	cell_create (cell, hmat, periodic, tag)
	allocates and initializes a cell

subroutine, public	init_cell (cell, hmat, periodic)
	Initialise/readjust a simulation cell after hmat has been changed.

recursive subroutine, public	read_cell (cell, cell_ref, use_ref_cell, cell_section, check_for_ref, para_env)
	...

subroutine, public	set_cell_param (cell, cell_length, cell_angle, periodic, do_init_cell)
	Sets the cell using the internal parameters (a,b,c) (alpha,beta,gamma) using the convention: a parallel to the x axis, b in the x-y plane and and c univoquely determined; gamma is the angle between a and b; beta is the angle between c and a and alpha is the angle between c and b.

subroutine, public	read_cell_cif (cif_file_name, cell, para_env)
	Reads cell information from CIF file.

subroutine, public	write_cell (cell, subsys_section, tag)
	Write the cell parameters to the output unit.

subroutine, public	write_cell_low (cell, unit_str, output_unit, label)
	Write the cell parameters to the output unit.

Detailed Description

Handles all functions related to the CELL.

History: 11.2008 Teodoro Laino [tlaino] - deeply cleaning cell_type from units 10.2014 Moved many routines to cell_types.F.

Author: Matthias KracK (16.01.2002, based on a earlier version of CJM, JGH)

Function/Subroutine Documentation

◆ cell_create()

subroutine, public cell_methods::cell_create	(	type(cell_type), pointer	cell,
		real(kind=dp), dimension(3, 3), intent(in), optional	hmat,
		integer, dimension(3), intent(in), optional	periodic,
		character(len=*), intent(in), optional	tag
	)

allocates and initializes a cell

Parameters

cell	the cell to initialize
hmat	the h matrix that defines the cell
periodic	periodicity of the cell
tag	...

History: 09.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 85 of file cell_methods.F.

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◆ init_cell()

subroutine, public cell_methods::init_cell	(	type(cell_type), pointer	cell,
		real(kind=dp), dimension(3, 3), intent(in), optional	hmat,
		integer, dimension(3), intent(in), optional	periodic
	)

Initialise/readjust a simulation cell after hmat has been changed.

Parameters

cell	...
hmat	...
periodic	...

Date: 16.01.2002

Author: Matthias Krack

Version: 1.0

Definition at line 117 of file cell_methods.F.

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◆ read_cell()

recursive subroutine, public cell_methods::read_cell	(	type(cell_type), pointer	cell,
		type(cell_type), pointer	cell_ref,
		logical, intent(inout), optional	use_ref_cell,
		type(section_vals_type), optional, pointer	cell_section,
		logical, intent(in), optional	check_for_ref,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

cell	...
cell_ref	...
use_ref_cell	...
cell_section	...
check_for_ref	...
para_env	...

History: 03.2005 created [teo]

Author: Teodoro Laino

Definition at line 271 of file cell_methods.F.

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◆ set_cell_param()

subroutine, public cell_methods::set_cell_param	(	type(cell_type), pointer	cell,
		real(kind=dp), dimension(3), intent(in)	cell_length,
		real(kind=dp), dimension(3), intent(in)	cell_angle,
		integer, dimension(3), intent(in), optional	periodic,
		logical, intent(in)	do_init_cell
	)

Sets the cell using the internal parameters (a,b,c) (alpha,beta,gamma) using the convention: a parallel to the x axis, b in the x-y plane and and c univoquely determined; gamma is the angle between a and b; beta is the angle between c and a and alpha is the angle between c and b.

Parameters

cell	...
cell_length	...
cell_angle	...
periodic	...
do_init_cell	...

Date: 03.2008

Author: Teodoro Laino

Definition at line 439 of file cell_methods.F.

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◆ read_cell_cif()

subroutine, public cell_methods::read_cell_cif	(	character(len=*)	cif_file_name,
		type(cell_type), pointer	cell,
		type(mp_para_env_type), pointer	para_env
	)

Reads cell information from CIF file.

Parameters

cif_file_name	...
cell	...
para_env	...

Date: 12.2008

Format Information implemented:: _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma

Author: Teodoro Laino [tlaino] moved from topology_cif (1/2019 JHU)

Definition at line 618 of file cell_methods.F.

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◆ write_cell()

subroutine, public cell_methods::write_cell	(	type(cell_type), pointer	cell,
		type(section_vals_type), pointer	subsys_section,
		character(len=*), intent(in), optional	tag
	)

Write the cell parameters to the output unit.

Parameters

cell	...
subsys_section	...
tag	...

Date: 02.06.2000

History

11.2008 Teodoro Laino [tlaino] - rewrite and enabling user driven units

Author: Matthias Krack

Version: 1.0

Definition at line 731 of file cell_methods.F.

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◆ write_cell_low()

subroutine, public cell_methods::write_cell_low	(	type(cell_type), pointer	cell,
		character(len=*), intent(in)	unit_str,
		integer, intent(in)	output_unit,
		character(len=*), intent(in), optional	label
	)

Write the cell parameters to the output unit.

Parameters

cell	...
unit_str	...
output_unit	...
label	...

Date: 17.05.2023

History

Extracted from write_cell (17.05.2023, MK)

Version: 1.0

Definition at line 767 of file cell_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ cell_create()

◆ init_cell()

◆ read_cell()

◆ set_cell_param()

◆ read_cell_cif()

◆ write_cell()

◆ write_cell_low()