mimic_cells Module

cell types

Uses

- mimic_precision

Contents

Derived Types

cell_type

Subroutines

init_cell

Derived Types

type, public :: cell_type

simulation cell type

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	id
integer,	public,	dimension(3)	::	num_points			number of points along each direction
integer,	public,	dimension(3)	::	num_points_r			real number of points along each direction
real(kind=dp),	public		::	volume			volume of the cell
real(kind=dp),	public,	dimension(3)	::	origin			coordinates of the point of origin
real(kind=dp),	public,	dimension(3,3)	::	lattice			lattice vectors
real(kind=dp),	public,	dimension(3,3)	::	lattice_inverse			inverse lattice vectors

Type-Bound Procedures

procedure, public :: init => init_cell

Subroutines

private subroutine init_cell(this, id, num_points, num_points_r, origin, lattice)

Arguments

Type	Intent	Optional	Attributes		Name
class(cell_type),	intent(inout)			::	this
integer,	intent(in)			::	id	ID of a cell
integer,	intent(in),		dimension(3)	::	num_points	number of points in each dimension
integer,	intent(in),		dimension(3)	::	num_points_r	Real dimensions of arrays (in CPMD that would be +1 along each dim)
real(kind=dp),	intent(in),		dimension(3)	::	origin	Coordinates of a point of origin
real(kind=dp),	intent(in),		dimension(3,3)	::	lattice	lattice vectors