Parameters for calculating rigidAtomicField¶
In nanodcal, rigidAtomicField are the terms of the Hamiltonian that need to be calculated only once, e.g. outside the self-consistent loop.
calculation.rigidAtomicField.[none]¶
key word |
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calculation.rigidAtomicField.[none] |
default value |
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description |
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It is self-contained and no parameter needed for |
the calculation. rigidAtomicField are the potentials |
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which need to be computed only once, outside the |
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DFT self-consistent field (SCF) cycle. |