cell_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	cell_methods
	Handles all functions related to the CELL.

Functions/Subroutines
subroutine, public	cell_methods::cell_create (cell, hmat, periodic, tag)
	allocates and initializes a cell
subroutine, public	cell_methods::init_cell (cell, hmat, periodic)
	Initialise/readjust a simulation cell after hmat has been changed.
recursive subroutine, public	cell_methods::read_cell (cell, cell_ref, use_ref_cell, cell_section, check_for_ref, para_env)
	...
subroutine, public	cell_methods::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	cell_methods::read_cell_cif (cif_file_name, cell, para_env)
	Reads cell information from CIF file.
subroutine, public	cell_methods::write_cell (cell, subsys_section, tag)
	Write the cell parameters to the output unit.
subroutine, public	cell_methods::write_cell_low (cell, unit_str, output_unit, label)
	Write the cell parameters to the output unit.