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| SpringConstant (Everything &e) |
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double | computeMatrixElement (std::shared_ptr< AtomPerturbation > modeA, std::shared_ptr< AtomPerturbation > modeB) |
| | Compute individual matrix element.
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double | dsqEpair (std::shared_ptr< AtomPerturbation > modeA, std::shared_ptr< AtomPerturbation > modeB) |
| | Second derivative of pair potentials (Ewald and VDW)
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double | dsqEnl (std::shared_ptr< AtomPerturbation > modeA, std::shared_ptr< AtomPerturbation > modeB) |
| | Second derivative of nonlocal energy.
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double | dsqEloc (std::shared_ptr< AtomPerturbation > modeA, std::shared_ptr< AtomPerturbation > modeB) |
| | Second derivative of local energy.
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void | getPerturbedEnergy (Energies &ener, std::shared_ptr< AtomPerturbation > modeA, std::shared_ptr< AtomPerturbation > modeB, double deltaA, double deltaB) |
| | Perturb atoms by amounts deltaA and deltaB in the directions determined by modeA and modeB respectively, then compute energy.
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IonicGradient | getPhononMatrixColumn (std::shared_ptr< AtomPerturbation > mode, double dr=0.0) |
| | Compute part of OmegaSq corresponding to single atom perturbation, used by phonon package.
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The documentation for this class was generated from the following file:
