Parameters for calculating eigenStates¶

Parameters here are for calculating the eigen states of a molecular or bulk system.

calculation.eigenStates.kSpaceGridNumber¶

key word	:	calculation.eigenStates.kSpaceGridNumber
possible values	:	3\(\times\)1 integer array
default value	:	no default value
description	:	the small k-space grid number in each direction which,
		together with kSpaceGridShift, are used to produce the
		parameter kSpacePoints.
an example	:	calculation.eigenStates.kSpaceGridNumber = [10 10 10]

key word	:	calculation.eigenStates.kSpaceGridShift
possible values	:	3\(\times\)1 or 1\(\times\)3 array, [s\(_1\), s\(_2\), s\(_3\)], with each s\(_i\) a
		double number between 0 and 1.
default value	:	[0 0 0]
description	:	k-space grid point shift. While all s\(_i\) are set to be 0,
		the Gamma point is always among the k-space grid points
		being generated; otherwise, the k-space grid points will
		be shifted s\(_1\), s\(_2\), and s\(_3\) grid length along their
		grid vector directions, respectively.
an example	:	calculation.eigenStates.kSpaceGridShift = [1/2 1/2 1/2]

key word	:	calculation.eigenStates.kSpacePoints
possible values	:	3\(\times\)n double array
default value	:	produced by parameter kSpaceGridNumber if it is given,
		otherwise, [0 0 0] (i.e. gamma point only)
description	:	the fractional coordinates of n k-space points at which
		the eigen states will be calculated.
an example	:	calculation.eigenStates.kSpacePoints = [0 0 0]

key word	:	calculation.eigenStates.numberOfBands
possible values	:	1\(\times\)2 integer array [n1,n2] or an integer number n
default value	:	[1,1]
description	:	For a bulk system, the n1 eigen states bellow the fermi
		energy and n2 eigen states above the fermi energy will
		be calculated for each given k-point defined in
		kSpacePoints.

		For a molecular system, the n1 eigen states bellow
		(including) the HOMO and n2 eigen states above
		(including) the LUMO will be calculated.

		This calculation is not applied for systems with probes.

		An integer number n can used instead of [n n] for this
		parameter.
an example	:	calculation.eigenStates.numberOfBands = [2, 0]

key word	:	calculation.eigenStates.realSpace
possible values	:	true or false
default value	:	false
description	:	If true, real space wavefunctions of the eigen
		states will be calculated in a region defined by the
		parameters regionPosition and regionVectors.
an example	:	calculation.eigenStates.realSpace = true

key word	:	calculation.eigenStates.regionPosition
possible values	:	a 3\(\times\)1 double array
default value	:	[0;0;0]
description	:	When realSpace is true, this parameter and
		regionVectors define a real space region in which
		wavefunctions of the scattering states will be
		calculated.
an example	:	calculation.eigenStates.regionPosition = [1,1,1]

key word	:	calculation.eigenStates.regionVectors
possible values	:	a 3\(\times\)3 double array
default value	:	the value of system.centralCellVectors which was used in
		the Hamiltonian calculation
description	:	When realSpace is true, this parameter and
		regionPosition define a real space region in which
		wavefunctions of the scattering states will be
		calculated.
an example	:	calculation.eigenStates.regionVectors = eye(3)*2

key word	:	calculation.eigenStates.regionGridNumber
possible values	:	3\(\times\)1 integer vector
default value	:	the value of calculation.realspacegrids.number which was
		used in the Hamiltonian calculation
description	:	the small grid number in each direction of regionVectors.
		It is used to define a set of real space point in
		the region defined by regionPosition and regionVectors,
		at which wavefunctions of the scattering states will be
		calculated.
an example	:	calculation.eigenStates.regionGridNumber = [4 4 4]

key word	:	calculation.eigenStates.plot
possible values	:	true or false
default value	:	false
description	:	If true, a plot will be given after the calculation.
an example	:	calculation.eigenStates.plot = true