Parameters for extracting potential


keyword: calculation.potential.whatPotential

possible values: ‘Hartree’, ‘Coulomb’, ‘Vh’, ‘Vdh’; ‘Effective’, ‘Veff’; ‘ExchangeCorrelation’, ‘Vxc’; ‘NeutralAtom’, ‘Vna’.

default value: ‘Hartree’

description: If ‘Hartree’, ‘Coulomb’, ‘Vh’, ‘Vdh’, the delta_Hartree potential will be provided. If ‘Effective’, ‘Veff’, the effective potential, i.e. summation of delta_Hartree and exchange-correlation potential, will be provided. If ‘ExchangeCorrelation’, ‘Vxc’, the exchange-correlation potential will be provided. If ‘NeutralAtom’, ‘Vna’, the summation of all neutral atomic potential will be provided. Note that only the calculated results are provided, and no actual calculation is to be performed.

an example:

calculation.potential.whatPotential = 'Hartree'
'Effective', 'Veff',
'ExchangeCorrelation', 'Vxc',
'NeutralAtom', 'Vna'


keyword: calculation.potential.gridIndex

possible values: 1 x 3 cell array of 1 x n integer array

default value: that for all central cell grids

description: this parameter is used to determine a subset of the central cell grids, potential value on the subset will be provided. For example, when gridIndex = {[3,4], [5], [6,7,8]}, the potential values at the 2*1*3 = 6 points of (3,5,6), (3,5,7), (3,5,8), (4,5,6), (4,5,7), (4,5,8) will be provided.

an example:

calculation.potential.gridIndex = {10:20, 15, 10:20}


keyword: calculation.potential.plot

possible values: true or false

default value: false

description: If true, a plot will be given after the calculation.

an example:

calculation.potential.plot = true