cell_types.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	cell_types::cell_type
	Type defining parameters related to the simulation cell. More...
type	cell_types::cell_p_type
interface	cell_types::pbc

Modules
module	cell_types
	Handles all functions related to the CELL.

Functions/Subroutines
subroutine, public	cell_types::cell_clone (cell_in, cell_out, tag)
	Clone cell variable.
subroutine, public	cell_types::cell_copy (cell_in, cell_out, tag)
	Copy cell variable.
subroutine, public	cell_types::parse_cell_line (input_line, cell_itimes, cell_time, h, vol)
	Read cell info from a line (parsed from a file).
subroutine, public	cell_types::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_types::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_types::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	cell_types::plane_distance (h, k, l, cell)
	Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).
subroutine, public	cell_types::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	cell_types::pbc_stable (r, cell)
	Apply a stable periodic-image convention for k-point Bloch gauges.
subroutine, public	cell_types::real_to_scaled (s, r, cell)
	Transform real to scaled cell coordinates. s=h_inv*r.
subroutine, public	cell_types::scaled_to_real (r, s, cell)
	Transform scaled cell coordinates real coordinates. r=h*s.
subroutine, public	cell_types::cell_retain (cell)
	retains the given cell (see doc/ReferenceCounting.html)
subroutine, public	cell_types::cell_release (cell)
	releases the given cell (see doc/ReferenceCounting.html)

Variables
integer, parameter, public	cell_types::cell_sym_none = 0
integer, parameter, public	cell_types::cell_sym_triclinic = 1
integer, parameter, public	cell_types::cell_sym_monoclinic = 2
integer, parameter, public	cell_types::cell_sym_monoclinic_gamma_ab = 3
integer, parameter, public	cell_types::cell_sym_orthorhombic = 4
integer, parameter, public	cell_types::cell_sym_tetragonal_ab = 5
integer, parameter, public	cell_types::cell_sym_tetragonal_ac = 6
integer, parameter, public	cell_types::cell_sym_tetragonal_bc = 7
integer, parameter, public	cell_types::cell_sym_rhombohedral = 8
integer, parameter, public	cell_types::cell_sym_hexagonal_gamma_60 = 9
integer, parameter, public	cell_types::cell_sym_hexagonal_gamma_120 = 10
integer, parameter, public	cell_types::cell_sym_cubic = 11
integer, parameter, public	cell_types::use_perd_none = 0
integer, parameter, public	cell_types::use_perd_x = 1
integer, parameter, public	cell_types::use_perd_y = 2
integer, parameter, public	cell_types::use_perd_z = 3
integer, parameter, public	cell_types::use_perd_xy = 4
integer, parameter, public	cell_types::use_perd_xz = 5
integer, parameter, public	cell_types::use_perd_yz = 6
integer, parameter, public	cell_types::use_perd_xyz = 7
character(len=3), dimension(7), parameter, public	cell_types::periodicity_string = [" X", " Y", " Z", " XY", " XZ", " YZ", "XYZ"]