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

Data Types
type	cell_type
	Type defining parameters related to the simulation cell. More...
type	cell_p_type
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.
subroutine, public	cell_transform_input_cartesian (cell, vector)
	Transform a Cartesian real-space vector from the user input cell frame into CP2K's canonical internal cell frame.
subroutine, public	cell_transform_input_reciprocal (cell, vector)
	Transform a Cartesian reciprocal-space vector from the user input cell frame into CP2K's canonical internal cell frame.
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	minimum_image_weights (ra, rb, cell, index_to_cell, weights)
	Distribute an atom-pair contribution equally among its nearest candidate images. Images within 1.0E-6 of the minimum distance receive normalized equal weights.
real(kind=dp) function, dimension(3), public	pbc_stable (r, cell)
	Apply a stable periodic-image convention for k-point Bloch gauges.
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_none = 0
integer, parameter, public	use_perd_x = 1
integer, parameter, public	use_perd_y = 2
integer, parameter, public	use_perd_z = 3
integer, parameter, public	use_perd_xy = 4
integer, parameter, public	use_perd_xz = 5
integer, parameter, public	use_perd_yz = 6
integer, parameter, public	use_perd_xyz = 7
character(len=3), dimension(7), parameter, public	periodicity_string = [" X", " Y", " Z", " XY", " XZ", " YZ", "XYZ"]

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 141 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 160 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 194 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 232 of file cell_types.F.

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◆ cell_transform_input_cartesian()

subroutine, public cell_types::cell_transform_input_cartesian	(	type(cell_type), pointer	cell,
		real(kind=dp), dimension(3), intent(inout)	vector )

Transform a Cartesian real-space vector from the user input cell frame into CP2K's canonical internal cell frame.

Parameters

cell	...
vector	...

Definition at line 284 of file cell_types.F.

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◆ cell_transform_input_reciprocal()

subroutine, public cell_types::cell_transform_input_reciprocal	(	type(cell_type), pointer	cell,
		real(kind=dp), dimension(3), intent(inout)	vector )

Transform a Cartesian reciprocal-space vector from the user input cell frame into CP2K's canonical internal cell frame.

Parameters

cell	...
vector	...

Definition at line 301 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 324 of file cell_types.F.

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◆ minimum_image_weights()

subroutine, public cell_types::minimum_image_weights	(	real(kind=dp), dimension(3), intent(in)	ra,
		real(kind=dp), dimension(3), intent(in)	rb,
		type(cell_type), intent(in), pointer	cell,
		integer, dimension(:, :), intent(in)	index_to_cell,
		real(kind=dp), dimension(:), intent(out)	weights )

Distribute an atom-pair contribution equally among its nearest candidate images. Images within 1.0E-6 of the minimum distance receive normalized equal weights.

Parameters

ra	Position of the first atom.
rb	Position of the second atom.
cell	Simulation cell used to wrap the positions and translate the images.
index_to_cell	Candidate lattice translations, indexed (direction, image).
weights	Normalized image weights; non-nearest images receive zero.

Definition at line 425 of file cell_types.F.

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◆ pbc_stable()

real(kind=dp) function, dimension(3), public cell_types::pbc_stable	(	real(kind=dp), dimension(3), intent(in)	r,
		type(cell_type), pointer	cell )

Apply a stable periodic-image convention for k-point Bloch gauges.

Parameters

r	...
cell	...

Returns: r_pbc ...

Definition at line 457 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 630 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 660 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 686 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 703 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_none

integer, parameter, public cell_types::use_perd_none = 0

Definition at line 42 of file cell_types.F.

◆ use_perd_x

integer, parameter, public cell_types::use_perd_x = 1

Definition at line 42 of file cell_types.F.

◆ use_perd_y

integer, parameter, public cell_types::use_perd_y = 2

Definition at line 42 of file cell_types.F.

◆ use_perd_z

integer, parameter, public cell_types::use_perd_z = 3

Definition at line 42 of file cell_types.F.

◆ use_perd_xy

integer, parameter, public cell_types::use_perd_xy = 4

Definition at line 42 of file cell_types.F.

◆ use_perd_xz

integer, parameter, public cell_types::use_perd_xz = 5

Definition at line 42 of file cell_types.F.

◆ use_perd_yz

integer, parameter, public cell_types::use_perd_yz = 6

Definition at line 42 of file cell_types.F.

◆ use_perd_xyz

integer, parameter, public cell_types::use_perd_xyz = 7

Definition at line 42 of file cell_types.F.

◆ periodicity_string

character(len=3), dimension(7), parameter, public cell_types::periodicity_string = [" X", " Y", " Z", " XY", " XZ", " YZ", "XYZ"]

Definition at line 51 of file cell_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ cell_clone()

◆ cell_copy()

◆ parse_cell_line()

◆ get_cell()

◆ cell_transform_input_cartesian()

◆ cell_transform_input_reciprocal()

◆ plane_distance()

◆ minimum_image_weights()

◆ pbc_stable()

◆ 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_none

◆ use_perd_x

◆ use_perd_y

◆ use_perd_z

◆ use_perd_xy

◆ use_perd_xz

◆ use_perd_yz

◆ use_perd_xyz

◆ periodicity_string