pyiron_atomistics.interactive.quasi_newton

pyiron_atomistics.interactive.quasi_newton#

Functions

get_BFGS(dx, dg, H)

param dx:

Change in positions

get_PSB(dx, dg, H)

param dx:

Change in positions

get_SR(dx, dg, H[, threshold])

param dx:

Change in positions

run_qn(job[, mode, ionic_steps, ...])

param job:

pyiron job

Classes

Input([input_file_name, table_name])

class to control the generic input for a Sphinx calculation.

Output(job)

QuasiNewton(project, job_name)

Structure optimization scheme via Quasi-Newton algorithm.

QuasiNewtonInteractive(structure[, ...])

Interactive class of Quasi Newton.