Parameters for extracting electronDensity


keyword: calculation.electronDensity.whatDensity

possible values: ‘Charge’, ‘TotalCharge’, ‘Electron’, ‘TotalElectron’; ‘Bond’, ‘ReDistributed’, ‘delElectron’, ‘deltaElectron’; ‘NeutralAtomElectron’, ‘AtomElectron’.

default value: ‘TotalElectron’

description: If ‘Charge’, ‘TotalCharge’, ‘Electron’, ‘TotalElectron’, ‘Rho’, the self-consistent total electron density will be provided. If ‘NeutralAtom’, ‘Rna’, ‘Rhona’, ‘naRho’, the non-self-consistent total electron density, a simple summation of the electron density of every atom in the system, will be provided. If ‘Bond’, ‘ReDistributed’, ‘dRho’, ‘delRho’, the difference of the self-consistent and the non-self-consistent total electron density will be provided. Note that only the calculated results are provided, and no actual calculation is to be performed.

an example:

calculation.electronDensity.whatDensity = 'Bond'
'TotalElectron', 'Rho', 'Bond', 'ReDistributed', 'dRho',
'delRho', 'NeutralAtom', 'Rna', 'Rhona', 'naRho'


keyword: calculation.electronDensity.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, electron density value on the subset will be provided. For example, when gridIndex = {[3,4], [5], [6,7,8]}, the electronDensity 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.electronDensity.gridIndex={10:20, 15, 10:20}


keyword: calculation.electronDensity.plot

possible values: true or false

default value: false

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

an example:

calculation.electronDensity.plot = true