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pele
Python energy landscape explorer
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| energy(double r2, size_t atom_i, size_t atom_j) const | pele::harmonic_interaction | [inline] |
| energy_gradient(double r2, double *gij, size_t atom_i, size_t atom_j) const | pele::harmonic_interaction | [inline] |
| energy_gradient_hessian(double r2, double *gij, double *hij, size_t atom_i, size_t atom_j) const | pele::harmonic_interaction | [inline] |
| harmonic_interaction(double k) | pele::harmonic_interaction | [inline] |
| m_k | pele::harmonic_interaction |
1.7.6.1