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pele
Python energy landscape explorer
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pele
Python energy landscape explorer
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#include <morse.h>
Public Member Functions | |
| morse_interaction (double rho, double r0, double A) | |
| 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 | _A |
| double const | _rho |
| double const | _r0 |
Define a pairwise interaction for morse with a cutoff. The potential goes is continuous but not smooth.
| pele::morse_interaction::morse_interaction | ( | double | rho, |
| double | r0, | ||
| double | A | ||
| ) | [inline] |
| double pele::morse_interaction::energy | ( | double | r2, |
| size_t | atom_i, | ||
| size_t | atom_j | ||
| ) | const [inline] |
| double pele::morse_interaction::energy_gradient | ( | double | r2, |
| double * | gij, | ||
| size_t | atom_i, | ||
| size_t | atom_j | ||
| ) | const [inline] |
| double pele::morse_interaction::energy_gradient_hessian | ( | double | r2, |
| double * | gij, | ||
| double * | hij, | ||
| size_t | atom_i, | ||
| size_t | atom_j | ||
| ) | const [inline] |
| double const pele::morse_interaction::_A |
| double const pele::morse_interaction::_r0 |
| double const pele::morse_interaction::_rho |
1.7.6.1
