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mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
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mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
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#include <lj_cut.h>
Public Member Functions | |
| lj_interaction_cut_smooth (double C6, double C12, double rcut) | |
| double | energy (double r2, size_t atom_i, size_t atom_j) const |
| double | energy_gradient (double r2, double *gij, size_t atom_i, size_t atom_j) const |
| double | energy_gradient_hessian (double r2, double *gij, double *hij, size_t atom_i, size_t atom_j) const |
Public Attributes | |
| double const | _C6 |
| double const | _C12 |
| double const | _6C6 |
| double const | _12C12 |
| double const | _42C6 |
| double const | _156C12 |
| double const | _rcut2 |
| double const | _A0 |
| double const | _A2 |
| double const | _2A2 |
Define a pairwise interaction for lennard jones with a cutoff. The potential goes smoothly to zero using a second order polynomial.
| pele::lj_interaction_cut_smooth::lj_interaction_cut_smooth | ( | double | C6, |
| double | C12, | ||
| double | rcut | ||
| ) | [inline] |
| double pele::lj_interaction_cut_smooth::energy | ( | double | r2, |
| size_t | atom_i, | ||
| size_t | atom_j | ||
| ) | const [inline] |
| double pele::lj_interaction_cut_smooth::energy_gradient | ( | double | r2, |
| double * | gij, | ||
| size_t | atom_i, | ||
| size_t | atom_j | ||
| ) | const [inline] |
| double pele::lj_interaction_cut_smooth::energy_gradient_hessian | ( | double | r2, |
| double * | gij, | ||
| double * | hij, | ||
| size_t | atom_i, | ||
| size_t | atom_j | ||
| ) | const [inline] |
| double const pele::lj_interaction_cut_smooth::_12C12 |
| double const pele::lj_interaction_cut_smooth::_156C12 |
| double const pele::lj_interaction_cut_smooth::_2A2 |
| double const pele::lj_interaction_cut_smooth::_42C6 |
| double const pele::lj_interaction_cut_smooth::_6C6 |
| double const pele::lj_interaction_cut_smooth::_A0 |
| double const pele::lj_interaction_cut_smooth::_A2 |
| double const pele::lj_interaction_cut_smooth::_C12 |
| double const pele::lj_interaction_cut_smooth::_C6 |
| double const pele::lj_interaction_cut_smooth::_rcut2 |
1.7.6.1
