Source code for ase.optimize.bfgslinesearch

# ******NOTICE***************
# module by Travis E. Oliphant
# You may copy and use this module as you see fit with no
# guarantee implied provided you keep this notice in all copies.
# *****END NOTICE************

import time
import numpy as np
from numpy import eye, absolute, sqrt, isinf
from ase.utils.linesearch import LineSearch
from ase.optimize.optimize import Optimizer

# These have been copied from Numeric's
# I don't think they made the transition to scipy_core

# Modified from scipy_optimize
abs = absolute
pymin = min
pymax = max
__version__ = '0.1'

[docs]class BFGSLineSearch(Optimizer): def __init__(self, atoms, restart=None, logfile='-', maxstep=None, trajectory=None, c1=0.23, c2=0.46, alpha=10.0, stpmax=50.0, master=None, force_consistent=None): """Optimize atomic positions in the BFGSLineSearch algorithm, which uses both forces and potential energy information. Parameters: atoms: Atoms object The Atoms object to relax. restart: string Pickle file used to store hessian matrix. If set, file with such a name will be searched and hessian matrix stored will be used, if the file exists. trajectory: string Pickle file used to store trajectory of atomic movement. maxstep: float Used to set the maximum distance an atom can move per iteration (default value is 0.2 Angstroms). logfile: file object or str If *logfile* is a string, a file with that name will be opened. Use '-' for stdout. master: boolean Defaults to None, which causes only rank 0 to save files. If set to true, this rank will save files. force_consistent: boolean or None Use force-consistent energy calls (as opposed to the energy extrapolated to 0 K). By default (force_consistent=None) uses force-consistent energies if available in the calculator, but falls back to force_consistent=False if not. """ if maxstep is None: self.maxstep = self.defaults['maxstep'] else: self.maxstep = maxstep self.stpmax = stpmax self.alpha = alpha self.H = None self.c1 = c1 self.c2 = c2 self.force_calls = 0 self.function_calls = 0 self.r0 = None self.g0 = None self.e0 = None self.load_restart = False self.task = 'START' self.rep_count = 0 self.p = None self.alpha_k = None self.no_update = False self.replay = False Optimizer.__init__(self, atoms, restart, logfile, trajectory, master, force_consistent=force_consistent) def read(self): self.r0, self.g0, self.e0, self.task, self.H = self.load() self.load_restart = True def reset(self): self.H = None self.r0 = None self.g0 = None self.e0 = None self.rep_count = 0 def step(self, f=None): atoms = self.atoms if f is None: f = atoms.get_forces() from ase.neb import NEB if isinstance(atoms, NEB): raise TypeError('NEB calculations cannot use the BFGSLineSearch' ' optimizer. Use BFGS or another optimizer.') r = atoms.get_positions() r = r.reshape(-1) g = -f.reshape(-1) / self.alpha p0 = self.p self.update(r, g, self.r0, self.g0, p0) # o,v = np.linalg.eigh(self.B) e = self.func(r) self.p =, g) p_size = np.sqrt((self.p**2).sum()) if p_size <= np.sqrt(len(atoms) * 1e-10): self.p /= (p_size / np.sqrt(len(atoms)*1e-10)) ls = LineSearch() self.alpha_k, e, self.e0, self.no_update = \ ls._line_search(self.func, self.fprime, r, self.p, g, e, self.e0, maxstep=self.maxstep, c1=self.c1, c2=self.c2, stpmax=self.stpmax) if self.alpha_k is None: raise RuntimeError("LineSearch failed!") dr = self.alpha_k * self.p atoms.set_positions((r + dr).reshape(len(atoms), -1)) self.r0 = r self.g0 = g self.dump((self.r0, self.g0, self.e0, self.task, self.H)) def update(self, r, g, r0, g0, p0): self.I = eye(len(self.atoms) * 3, dtype=int) if self.H is None: self.H = eye(3 * len(self.atoms)) # self.B = np.linalg.inv(self.H) return else: dr = r - r0 dg = g - g0 # self.alpha_k can be None!!! if not (((self.alpha_k or 0) > 0 and abs(, p0)) - abs(, p0)) < 0) or self.replay): return if self.no_update is True: print('skip update') return try: # this was handled in numeric, let it remain for more safety rhok = 1.0 / (, dr)) except ZeroDivisionError: rhok = 1000.0 print("Divide-by-zero encountered: rhok assumed large") if isinf(rhok): # this is patch for np rhok = 1000.0 print("Divide-by-zero encountered: rhok assumed large") A1 = self.I - dr[:, np.newaxis] * dg[np.newaxis, :] * rhok A2 = self.I - dg[:, np.newaxis] * dr[np.newaxis, :] * rhok self.H = (,, A2)) + rhok * dr[:, np.newaxis] * dr[np.newaxis, :]) # self.B = np.linalg.inv(self.H) def func(self, x): """Objective function for use of the optimizers""" self.atoms.set_positions(x.reshape(-1, 3)) self.function_calls += 1 # Scale the problem as SciPy uses I as initial Hessian. return (self.atoms.get_potential_energy( force_consistent=self.force_consistent) / self.alpha) def fprime(self, x): """Gradient of the objective function for use of the optimizers""" self.atoms.set_positions(x.reshape(-1, 3)) self.force_calls += 1 # Remember that forces are minus the gradient! # Scale the problem as SciPy uses I as initial Hessian. f = self.atoms.get_forces().reshape(-1) return - f / self.alpha def replay_trajectory(self, traj): """Initialize hessian from old trajectory.""" self.replay = True closelater = None if isinstance(traj, str): from import Trajectory traj = closelater = Trajectory(traj, 'r') try: r0 = None g0 = None for i in range(0, len(traj) - 1): r = traj[i].get_positions().ravel() g = - traj[i].get_forces().ravel() / self.alpha self.update(r, g, r0, g0, self.p) self.p =, g) r0 = r.copy() g0 = g.copy() self.r0 = r0 self.g0 = g0 finally: if closelater is not None: closelater.close() def log(self, forces=None): if self.logfile is None: return if forces is None: forces = self.atoms.get_forces() fmax = sqrt((forces**2).sum(axis=1).max()) e = self.atoms.get_potential_energy( force_consistent=self.force_consistent) T = time.localtime() name = self.__class__.__name__ w = self.logfile.write if self.nsteps == 0: w('%s %4s[%3s] %8s %15s %12s\n' % (' '*len(name), 'Step', 'FC', 'Time', 'Energy', 'fmax')) if self.force_consistent: w('*Force-consistent energies used in optimization.\n') w('%s: %3d[%3d] %02d:%02d:%02d %15.6f%1s %12.4f\n' % (name, self.nsteps, self.force_calls, T[3], T[4], T[5], e, {1: '*', 0: ''}[self.force_consistent], fmax)) self.logfile.flush()
def wrap_function(function, args): ncalls = [0] def function_wrapper(x): ncalls[0] += 1 return function(x, *args) return ncalls, function_wrapper