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 |