algorithms module

Full Documentation for hippynn.optimizer.algorithms module. Click here for a summary page.

Abstract optimizers that could be used with other force functions.

class BFGSv1(coords=None, numbers=None, max_steps=100, H0=70.0, maxstep=0.2, fmax=0.0, logfile=False, device='cpu')

Bases: GeometryOptimizer

BFGS algorithm for batch of coordinates, forces will be input to step() function

log(extra_message='')

reset(coords, numbers=None)

step(forces)

update_B(flattened_forces)

class BFGSv2(coords=None, numbers=None, max_steps=100, H0=70.0, maxstep=0.2, fmax=0.0, logfile=False, device='cpu')

Bases: GeometryOptimizer

batch BFGS algorithm with Moore-Penrose pseudoinverse

log(extra_message='')

reset(coords, numbers)

step(forces)

update_B(flattened_forces)

class BFGSv3(coords=None, numbers=None, max_steps=100, H0=0.014285714285714285, maxstep=0.2, fmax=0.0, logfile=False, device='cpu')

Bases: GeometryOptimizer

BFGS algorithm for batch of coordinates, forces will be input to step() function

In this version, instead of maintain the Hessian itself,

we maintain inverse of Hessian and update it with Sherman–Morrison formula

log(extra_message='')

reset(coords, numbers)

step(forces)

update_Binv(flattened_forces)

class FIRE(coords=None, numbers=None, max_steps=100, dt=0.1, maxstep=0.2, dt_max=1.0, N_min=5, f_inc=1.1, f_dec=0.5, a_start=0.1, f_alpha=0.99, fmax=0.0, logfile=False, device='cpu')

Bases: GeometryOptimizer

log(extra_message='')

reset(coords, numbers=None)

step(forces)

class GeometryOptimizer(coords, max_steps=100, logfile=False, device='cpu')

Bases: object

static duq(t)

static fmax_criteria(forces, fmax=0.05)

class NewtonRaphson(coords=None, numbers=None, max_steps=100, etol=0.001, fmax=0.05, logfile=False, device='cpu')

Bases: GeometryOptimizer

emax_criteria(energies)

reset(coords, numbers=None)

step(forces, energies)