Parameters for calculating realSpaceWavefunction
Parameters here are for calculating the real-space wavefunction starting from the orbital-space wavefunctions for the calculated eigenStates, scatteringStates, and/or user-defined states
calculation.realSpaceWavefunction.type
keyword: calculation.realSpaceWavefunction.type
possible values: ‘eigenStates’, ‘scatteringStates’, ‘userStates’
default value: no default value
description: The type of the orbital-space wavefunctions to be converted to the real-space. When it is ‘eigenStates’, the wavefunctions was obtained with the nanodcal eigenStates calculation; When it is ‘scatteringStates’, the wavefunctions was obtained with the nanodcal scatteringStates calculation; When it is ‘userStates’, the wavefunctions was obtained by the user and will be given in a file defined by the parameter wfFile.
an example:
calculation.realSpaceWavefunction.type = 'userStates'
calculation.realSpaceWavefunction.regionPosition
keyword: calculation.realSpaceWavefunction.regionPosition
possible values: a 3 x 1 double array
default value: [0;0;0]
description: This parameter and regionVectors define a real space region in which real-space wavefunctions of the states will be calculated.
an example:
calculation.realSpaceWavefunction.regionPosition = [1,1,1]'
calculation.realSpaceWavefunction.regionVectors
keyword: calculation.realSpaceWavefunction.regionVectors
possible values: a 3 x 3 double array
default value: the value of system.centralCellVectors which was used in the Hamiltonian calculation
description: This parameter and regionPosition define a real space region in which real-space wavefunctions of the states will be calculated.
an example:
calculation.realSpaceWavefunction.regionVectors = eye(3)*2
calculation.realSpaceWavefunction.regionGridNumber
keyword: calculation.realSpaceWavefunction.regionGridNumber
possible values: 3 x 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.realSpaceWavefunction.regionGridNumber = [4 4 4]
calculation.realSpaceWavefunction.wfFile
keyword: calculation.realSpaceWavefunction.wfFile
possible values: a string for file name of the orbital-space wavefunction supplied by the user.
default value: no default value
description: This parameter gives the file name of the orbital-space wavefunction supplied by the user. Only be used when
The first 4 lines look like ns = 2 % number of spin components nk = 4 % number of k-points ne = 1 % number of energy-points nb = 240 % number of atomic-orbital basis [Note: in the non-collinear spin case, the factor of 2 for the spin-up and spin-down components should be included here.]
Followed by ne*nk*ns data blocks and each block looks like s = 1, 2, or 4 % 1 for spin up and 2 for spin down; 4 is used for non-collinear spin case k = [1/3 1/6 0] % fractional coordinates of the k-point e = 0 % energy of the scattering states n = 4 % the number of scattering states in the block [followed by 2*nb*n real numbers where the 2 is for the real and image parts of a complex coefficient of the orbital-space wavefunction.]
an example:
calculation.realSpaceWavefunction.wfFile = 'wf.txt'
calculation.realSpaceWavefunction.plot
keyword: calculation.realSpaceWavefunction.plot
possible values: true or false
default value: false
description: If true, a plot will be given after the calculation.
an example:
calculation.realSpaceWavefunction.plot = true