Parameters for extracting potential¶
calculation.potential.whatPotential¶
key word |
: |
calculation.potential.whatPotential |
possible values |
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Hartree, Coulomb, Vh, Vdh; |
Effective, Veff; |
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ExchangeCorrelation, Vxc; |
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NeutralAtom, Vna. |
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default value |
: |
Hartree |
description |
: |
If Hartree, Coulomb, Vh, Vdh, the delta_Hartree |
potential will be provided. |
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If Effective, Veff, the effective potential, i.e. |
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summation of delta_Hartree and exchange-correlation |
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potential, will be provided. |
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If ExchangeCorrelation, Vxc, the exchange-correlation |
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potential will be provided. |
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If NeutralAtom, Vna, the summation of all neutral |
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atomic potential will be provided. |
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Note that only the calculated results are provided, and |
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no actual calculation is to be performed. |
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an example |
: |
calculation.potential.whatPotential = Hartree |
Effective, Veff, |
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ExchangeCorrelation, Vxc, |
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NeutralAtom, Vna |
calculation.potential.gridIndex¶
key word |
: |
calculation.potential.gridIndex |
possible values |
: |
1\(\times\)3 cell array of 1\(\times\)n integer array |
default value |
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that for all central cell grids |
description |
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this parameter is used to determine a subset of the |
central cell grids, potential value on the subset will |
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be provided. For example, when gridIndex = {[3,4], [5], |
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[6,7,8]}, the potential values at 2*1*3 |
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= 6 points of (3,5,6), (3,5,7), (3,5,8), (4,5,6), |
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(4,5,7), (4,5,8) will be provided. |
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an example |
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calculation.potential.gridIndex = {10:20, 15, 10:20} |
calculation.potential.plot¶
key word |
: |
calculation.potential.plot |
possible values |
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true or false |
default value |
: |
false |
description |
: |
If true, a plot will be given after the calculation. |
an example |
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calculation.potential.plot = true |