pychemia.code.lennardjones package¶

Submodules¶

pychemia.code.lennardjones.lj module¶

class pychemia.code.lennardjones.lj.LennardJones(structure, ljparams=None, cp=0.0)[source]¶

Bases: object

get_energy()[source]¶

get_forces()[source]¶

get_magnitude_forces()[source]¶

get_sigma_epsilon(i, j)[source]¶

local_minimization(method='BFGS', gtol=0.0001, soft_max_ncalls=5, hard_max_ncalls=20)[source]¶

move_to_minima()[source]¶

steepest_descent(dt=1, tolerance=0.001)[source]¶

pychemia.code.lennardjones.lj.lj_compact_evaluate(structure, gtol, minimal_density)[source]¶

pychemia.code.lennardjones.lj.lj_energy(pos, sigmas, epsilons, cp=0.0)[source]¶

pychemia.code.lennardjones.lj.lj_forces(pos, sigmas, epsilons, cp=0.0)[source]¶

pychemia.code.lennardjones.lj.lj_gradient(pos, sigmas, epsilons, cp=0.0)[source]¶