`chfl_cell` type¶

type chfl_cell¶

A chfl_cell represent the box containing the atoms, and its periodicity. An unit cell is fully represented by three lengths (a, b, c); and three angles (alpha, beta, gamma). The angles are stored in degrees, and the lengths in Angstroms.

Type fields:

Type fields:	`%` `init` [subroutine] :: `chfl_cell%init()` `%` `copy` [subroutine] :: `chfl_cell%copy()` `%` `lengths` [function] :: `chfl_cell%lengths()` `%` `set_lengths` [subroutine] :: `chfl_cell%set_lengths()` `%` `angles` [function] :: `chfl_cell%angles()` `%` `set_angles` [subroutine] :: `chfl_cell%set_angles()` `%` `matrix` [function] :: `chfl_cell%matrix()` `%` `shape` [function] :: `chfl_cell%shape()` `%` `set_shape` [subroutine] :: `chfl_cell%set_shape()` `%` `volume` [function] :: `chfl_cell%volume()` `%` `wrap` [subroutine] :: `chfl_cell%wrap()` `%` `free` [subroutine] :: `chfl_cell%free()`

% init [subroutine] :: chfl_cell%init()
% copy [subroutine] :: chfl_cell%copy()
% lengths [function] :: chfl_cell%lengths()
% set_lengths [subroutine] :: chfl_cell%set_lengths()
% angles [function] :: chfl_cell%angles()
% set_angles [subroutine] :: chfl_cell%set_angles()
% matrix [function] :: chfl_cell%matrix()
% shape [function] :: chfl_cell%shape()
% set_shape [subroutine] :: chfl_cell%set_shape()
% volume [function] :: chfl_cell%volume()
% wrap [subroutine] :: chfl_cell%wrap()
% free [subroutine] :: chfl_cell%free()

subroutine chfl_cell%init(lengths[, angles, status])¶

Initialize this unit cell with an unit cell having the given lengths and optional angles. If all angles are 90°, the unit cell shape is CHFL_CELL_ORTHORHOMBIC, else it is CHFL_CELL_TRICLINIC.

This subroutine allocate memory which must be released with chfl_cell%free().

Parameters:	lengths (3) [real] :: cell lengths, in angstroms
Options:	angles (3) [real] :: cell angles, in degrees status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

subroutine chfl_cell%copy(cell[, status])¶

Initialize this unit cell with a copy of cell. This subroutine allocate memory which must be released with chfl_cell%free().

Parameters:	cell [type(chfl_cell)] :: cell to copy
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

function chfl_cell%volume([status])¶

Get the volume of the unit cell in angstroms cubes.

Return:	real
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

function chfl_cell%lengths([status])¶

Get the unit cell lengths in angstroms.

Return:	real (3)
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

subroutine chfl_cell%set_lengths(lengths[, status])¶

Set the unit cell lengths to lengths.

Parameters:	lengths (3) [real] :: new cell lengths, in angstroms
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

function chfl_cell%angles([status])¶

Get the unit cell angles in degrees.

Return:	real (3)
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

subroutine chfl_cell%set_angles(alpha, beta, gamma[, status])¶

Set the cell angles to angles. Trying to set cell angles on a cell which is not triclinic (does not have the CHFL_CELL_TRICLINIC shape) is an error.

Parameters:	angles (3) [real] :: new cell angles, in degrees
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

function chfl_cell%matrix([status])¶

Get the unit cell matricial representation.

The unit cell representation is obtained by aligning the a vector along the x axis and putting the b vector in the xy plane. This make the matrix an upper triangular matrix:

| a_x b_x c_x |
|  0  b_y c_y |
|  0   0  c_z |

Return:	real (3, 3)
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

function chfl_cell%shape([status])¶

Get the unit cell shape.

Return:	integer (chfl_cellshape)
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

The cell shapes are integers which kind is the chfl_cellshape parameter.

chfl_cellshape [integer]¶: Integer kind parameter for representing unit cel shape.

CHFL_CELL_ORTHORHOMBIC [integer(chfl_cellshape)]¶: Cell shape for cell where the three angles are 90°

CHFL_CELL_TRICLINIC [integer(chfl_cellshape)]¶: Cell shape for cell where the three angles may not be 90°

CHFL_CELL_INFINITE [integer(chfl_cellshape)]¶: Cell type when there is no periodic boundary conditions

subroutine chfl_cell%set_shape(shape[, status])¶

Set the unit cell shape to shape

Parameters:	shape [integer(chfl_cellshape)] :: the new shape of the cell
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

subroutine chfl_cell%wrap(vector[, status])¶

Wrap a vector in this unit cell so that all its components are beteen -L/2 and L/2.

Parameters:	vector (3) [real] :: vector to wrap in the cell
Options:	status [integer(chfl_status)] :: status code of the operation. If it is not `CHFL_SUCCESS`, use `chfl_last_error()` to learn more about the error.

subroutine chfl_cell%free()¶: Destroy an unit cell, and free the associated memory

chfl_cell type¶

`chfl_cell` type¶