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

Data Types
type	cell_p_type

type	cell_type
	Type defining parameters related to the simulation cell. More...

interface	pbc

Functions/Subroutines
subroutine, public	cell_clone (cell_in, cell_out, tag)
	Clone cell variable.

subroutine, public	cell_copy (cell_in, cell_out, tag)
	Copy cell variable.

subroutine, public	parse_cell_line (input_line, cell_itimes, cell_time, h, vol)
	Read cell info from a line (parsed from a file)

subroutine, public	get_cell (cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
	Get informations about a simulation cell.

real(kind=dp) function, public	plane_distance (h, k, l, cell)
	Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).

subroutine, public	real_to_scaled (s, r, cell)
	Transform real to scaled cell coordinates. s=h_inv*r.

subroutine, public	scaled_to_real (r, s, cell)
	Transform scaled cell coordinates real coordinates. r=h*s.

subroutine, public	cell_retain (cell)
	retains the given cell (see doc/ReferenceCounting.html)

subroutine, public	cell_release (cell)
	releases the given cell (see doc/ReferenceCounting.html)

Variables
integer, parameter, public	cell_sym_none = 0

integer, parameter, public	cell_sym_triclinic = 1

integer, parameter, public	cell_sym_monoclinic = 2

integer, parameter, public	cell_sym_monoclinic_gamma_ab = 3

integer, parameter, public	cell_sym_orthorhombic = 4

integer, parameter, public	cell_sym_tetragonal_ab = 5

integer, parameter, public	cell_sym_tetragonal_ac = 6

integer, parameter, public	cell_sym_tetragonal_bc = 7

integer, parameter, public	cell_sym_rhombohedral = 8

integer, parameter, public	cell_sym_hexagonal_gamma_60 = 9

integer, parameter, public	cell_sym_hexagonal_gamma_120 = 10

integer, parameter, public	cell_sym_cubic = 11

integer, parameter, public	use_perd_x = 0

integer, parameter, public	use_perd_y = 1

integer, parameter, public	use_perd_z = 2

integer, parameter, public	use_perd_xy = 3

integer, parameter, public	use_perd_xz = 4

integer, parameter, public	use_perd_yz = 5

integer, parameter, public	use_perd_xyz = 6

integer, parameter, public	use_perd_none = 7

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 from cell_types.F here.

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

Function/Subroutine Documentation

◆ cell_clone()

subroutine, public cell_types::cell_clone	(	type(cell_type), pointer	cell_in,
		type(cell_type), pointer	cell_out,
		character(len=*), intent(in), optional	tag
	)

Clone cell variable.

Parameters

cell_in	Cell variable to be clone
cell_out	Cloned cell variable
tag	Optional new tag for cloned cell variable

History

Optional tag added (17.05.2023, MK)

Definition at line 106 of file cell_types.F.

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◆ cell_copy()

subroutine, public cell_types::cell_copy	(	type(cell_type), pointer	cell_in,
		type(cell_type), pointer	cell_out,
		character(len=*), intent(in), optional	tag
	)

Copy cell variable.

Parameters

cell_in	Cell variable to be copied
cell_out	Copy of cell variable
tag	Optional new tag

History

Optional tag added (17.05.2023, MK)

Definition at line 125 of file cell_types.F.

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◆ parse_cell_line()

subroutine, public cell_types::parse_cell_line	(	character(len=*), intent(in)	input_line,
		integer, intent(out)	cell_itimes,
		real(kind=dp), intent(out)	cell_time,
		real(kind=dp), dimension(3, 3), intent(out)	h,
		real(kind=dp), intent(out)	vol
	)

Read cell info from a line (parsed from a file)

Parameters

input_line	...
cell_itimes	...
cell_time	...
h	...
vol	...

Date: 19.02.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Version: 1.0

Definition at line 155 of file cell_types.F.

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◆ get_cell()

subroutine, public cell_types::get_cell	(	type(cell_type), pointer	cell,
		real(kind=dp), intent(out), optional	alpha,
		real(kind=dp), intent(out), optional	beta,
		real(kind=dp), intent(out), optional	gamma,
		real(kind=dp), intent(out), optional	deth,
		logical, intent(out), optional	orthorhombic,
		real(kind=dp), dimension(3), intent(out), optional	abc,
		integer, dimension(3), intent(out), optional	periodic,
		real(kind=dp), dimension(3, 3), intent(out), optional	h,
		real(kind=dp), dimension(3, 3), intent(out), optional	h_inv,
		integer, intent(out), optional	symmetry_id,
		character(len=*), intent(out), optional	tag
	)

Get informations about a simulation cell.

Parameters

cell	...
alpha	...
beta	...
gamma	...
deth	...
orthorhombic	...
abc	...
periodic	...
h	...
h_inv	...
symmetry_id	...
tag	...

Date: 16.01.2002

Author: Matthias Krack

Version: 1.0

Definition at line 193 of file cell_types.F.

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◆ plane_distance()

real(kind=dp) function, public cell_types::plane_distance	(	integer, intent(in)	h,
		integer, intent(in)	k,
		integer, intent(in)	l,
		type(cell_type), pointer	cell
	)

Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).

Parameters

h	...
k	...
l	...
cell	...

Returns: ...

Date: 18.11.2004

Author: Matthias Krack

Version: 1.0

Definition at line 251 of file cell_types.F.

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◆ real_to_scaled()

subroutine, public cell_types::real_to_scaled	(	real(kind=dp), dimension(3), intent(out)	s,
		real(kind=dp), dimension(3), intent(in)	r,
		type(cell_type), pointer	cell
	)

Transform real to scaled cell coordinates. s=h_inv*r.

Parameters

s	...
r	...
cell	...

Date: 16.01.2002

Author: Matthias Krack

Version: 1.0

Definition at line 485 of file cell_types.F.

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◆ scaled_to_real()

subroutine, public cell_types::scaled_to_real	(	real(kind=dp), dimension(3), intent(out)	r,
		real(kind=dp), dimension(3), intent(in)	s,
		type(cell_type), pointer	cell
	)

Transform scaled cell coordinates real coordinates. r=h*s.

Parameters

r	...
s	...
cell	...

Date: 16.01.2002

Author: Matthias Krack

Version: 1.0

Definition at line 515 of file cell_types.F.

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◆ cell_retain()

subroutine, public cell_types::cell_retain ( type(cell_type), pointer cell )

retains the given cell (see doc/ReferenceCounting.html)

Parameters

cell	the cell to retain

History: 09.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 541 of file cell_types.F.

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◆ cell_release()

subroutine, public cell_types::cell_release ( type(cell_type), pointer cell )

releases the given cell (see doc/ReferenceCounting.html)

Parameters

cell	the cell to release

History: 09.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 558 of file cell_types.F.

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Variable Documentation

◆ cell_sym_none

integer, parameter, public cell_types::cell_sym_none = 0

Definition at line 29 of file cell_types.F.

◆ cell_sym_triclinic

integer, parameter, public cell_types::cell_sym_triclinic = 1

Definition at line 29 of file cell_types.F.

◆ cell_sym_monoclinic

integer, parameter, public cell_types::cell_sym_monoclinic = 2

Definition at line 29 of file cell_types.F.

◆ cell_sym_monoclinic_gamma_ab

integer, parameter, public cell_types::cell_sym_monoclinic_gamma_ab = 3

Definition at line 29 of file cell_types.F.

◆ cell_sym_orthorhombic

integer, parameter, public cell_types::cell_sym_orthorhombic = 4

Definition at line 29 of file cell_types.F.

◆ cell_sym_tetragonal_ab

integer, parameter, public cell_types::cell_sym_tetragonal_ab = 5

Definition at line 29 of file cell_types.F.

◆ cell_sym_tetragonal_ac

integer, parameter, public cell_types::cell_sym_tetragonal_ac = 6

Definition at line 29 of file cell_types.F.

◆ cell_sym_tetragonal_bc

integer, parameter, public cell_types::cell_sym_tetragonal_bc = 7

Definition at line 29 of file cell_types.F.

◆ cell_sym_rhombohedral

integer, parameter, public cell_types::cell_sym_rhombohedral = 8

Definition at line 29 of file cell_types.F.

◆ cell_sym_hexagonal_gamma_60

integer, parameter, public cell_types::cell_sym_hexagonal_gamma_60 = 9

Definition at line 29 of file cell_types.F.

◆ cell_sym_hexagonal_gamma_120

integer, parameter, public cell_types::cell_sym_hexagonal_gamma_120 = 10

Definition at line 29 of file cell_types.F.

◆ cell_sym_cubic

integer, parameter, public cell_types::cell_sym_cubic = 11

Definition at line 29 of file cell_types.F.

◆ use_perd_x

integer, parameter, public cell_types::use_perd_x = 0

Definition at line 42 of file cell_types.F.

◆ use_perd_y

integer, parameter, public cell_types::use_perd_y = 1

Definition at line 42 of file cell_types.F.

◆ use_perd_z

integer, parameter, public cell_types::use_perd_z = 2

Definition at line 42 of file cell_types.F.

◆ use_perd_xy

integer, parameter, public cell_types::use_perd_xy = 3

Definition at line 42 of file cell_types.F.

◆ use_perd_xz

integer, parameter, public cell_types::use_perd_xz = 4

Definition at line 42 of file cell_types.F.

◆ use_perd_yz

integer, parameter, public cell_types::use_perd_yz = 5

Definition at line 42 of file cell_types.F.

◆ use_perd_xyz

integer, parameter, public cell_types::use_perd_xyz = 6

Definition at line 42 of file cell_types.F.

◆ use_perd_none

integer, parameter, public cell_types::use_perd_none = 7

Definition at line 42 of file cell_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ cell_clone()

◆ cell_copy()

◆ parse_cell_line()

◆ get_cell()

◆ plane_distance()

◆ real_to_scaled()

◆ scaled_to_real()

◆ cell_retain()

◆ cell_release()

Variable Documentation

◆ cell_sym_none

◆ cell_sym_triclinic

◆ cell_sym_monoclinic

◆ cell_sym_monoclinic_gamma_ab

◆ cell_sym_orthorhombic

◆ cell_sym_tetragonal_ab

◆ cell_sym_tetragonal_ac

◆ cell_sym_tetragonal_bc

◆ cell_sym_rhombohedral

◆ cell_sym_hexagonal_gamma_60

◆ cell_sym_hexagonal_gamma_120

◆ cell_sym_cubic

◆ use_perd_x

◆ use_perd_y

◆ use_perd_z

◆ use_perd_xy

◆ use_perd_xz

◆ use_perd_yz

◆ use_perd_xyz

◆ use_perd_none