def adjust_positions(self, atoms, new):
p1, p2 = atoms.positions[self.indices]
d, p = find_mic(np.array([p2 - p1]), atoms._cell, atoms._pbc)
q1, q2 = new[self.indices]
d, q = find_mic(np.array([q2 - q1]), atoms._cell, atoms._pbc)
d *= 0.5 * (p - q) / q
new[self.indices] = (q1 - d[0], q2 + d[0])
def check_closest_to_parent(positions, centroid_positions,
all_centroid_positions, cell, pbc, eps):
"""
Checks which centroid the image is closest too, then measures whether or not that closest centroid is sufficiently
close to the image's parent centroid.
Args:
positions (numpy.ndarray): Atomic positions of this image.
centroid_positions (numpy.ndarray): The positions of the image's centroid.
all_centroid_positions (list/numpy.ndarray): A list of positions for all centroids in the string.
cell (numpy.ndarray): The 3x3 cell vectors for pbcs.
pbc (numpy.ndarray): Three booleans declaring which dimensions have periodic boundary conditions for finding
the minimum distance convention.
eps (float): The maximum distance between the closest centroid and the parent centroid to be considered a match
(i.e. no recentering necessary).
Returns:
(bool): Whether the image is closest to its own parent centroid.
"""
distances = [
np.linalg.norm(find_mic(c_pos - positions, cell, pbc)[0])
for c_pos in all_centroid_positions
]
closest_centroid_positions = all_centroid_positions[np.argmin(
distances)]
match_distance = np.linalg.norm(
find_mic(closest_centroid_positions - centroid_positions, cell,
pbc)[0])
return match_distance < eps
def adjust_positions(self, atoms, new):
p1, p2 = atoms.positions[self.indices]
d, p = find_mic(np.array([p2 - p1]), atoms._cell, atoms._pbc)
q1, q2 = new[self.indices]
d, q = find_mic(np.array([q2 - q1]), atoms._cell, atoms._pbc)
d *= 0.5 * (p - q) / q
new[self.indices] = (q1 - d[0], q2 + d[0])
def fit_raw(energies, forces, positions, cell=None, pbc=None):
"""Calculates parameters for fitting images to a band, as for
a NEB plot."""
E = energies
F = forces
R = positions
E = np.array(E) - E[0]
n = len(E)
Efit = np.empty((n - 1) * 20 + 1)
Sfit = np.empty((n - 1) * 20 + 1)
s = [0]
dR = np.zeros_like(R)
for i in range(n):
if i < n - 1:
dR[i] = R[i + 1] - R[i]
if cell is not None and pbc is not None:
dR[i], _ = find_mic(dR[i], cell, pbc)
s.append(s[i] + np.sqrt((dR[i]**2).sum()))
else:
dR[i] = R[i] - R[i - 1]
if cell is not None and pbc is not None:
dR[i], _ = find_mic(dR[i], cell, pbc)
lines = []
dEds0 = None
for i in range(n):
d = dR[i]
if i == 0:
ds = 0.5 * s[1]
elif i == n - 1:
ds = 0.5 * (s[-1] - s[-2])
else:
ds = 0.25 * (s[i + 1] - s[i - 1])
d = d / np.sqrt((d**2).sum())
dEds = -(F[i] * d).sum()
x = np.linspace(s[i] - ds, s[i] + ds, 3)
y = E[i] + dEds * (x - s[i])
lines.append((x, y))
if i > 0:
s0 = s[i - 1]
s1 = s[i]
x = np.linspace(s0, s1, 20, endpoint=False)
c = np.linalg.solve(np.array([(1, s0, s0**2, s0**3),
(1, s1, s1**2, s1**3),
(0, 1, 2 * s0, 3 * s0**2),
(0, 1, 2 * s1, 3 * s1**2)]),
np.array([E[i - 1], E[i], dEds0, dEds]))
y = c[0] + x * (c[1] + x * (c[2] + x * c[3]))
Sfit[(i - 1) * 20:i * 20] = x
Efit[(i - 1) * 20:i * 20] = y
dEds0 = dEds
Sfit[-1] = s[-1]
Efit[-1] = E[-1]
return ForceFit(s, E, Sfit, Efit, lines)
def test_numpy_array():
# Tests Issue #787
atoms = FaceCenteredCubic(size=[1, 1, 1],
symbol='Cu',
latticeconstant=2,
pbc=True)
find_mic(atoms.positions, np.array(atoms.cell), pbc=True)
def fit0(E, F, R, cell=None, pbc=None):
"""Constructs curve parameters from the NEB images."""
E = np.array(E) - E[0]
n = len(E)
Efit = np.empty((n - 1) * 20 + 1)
Sfit = np.empty((n - 1) * 20 + 1)
s = [0]
dR = np.zeros_like(R)
for i in range(n):
if i < n - 1:
dR[i] = R[i + 1] - R[i]
if cell is not None and pbc is not None:
dR[i], _ = find_mic(dR[i], cell, pbc)
s.append(s[i] + sqrt((dR[i]**2).sum()))
else:
dR[i] = R[i] - R[i - 1]
if cell is not None and pbc is not None:
dR[i], _ = find_mic(dR[i], cell, pbc)
lines = []
dEds0 = None
for i in range(n):
d = dR[i]
if i == 0:
ds = 0.5 * s[1]
elif i == n - 1:
ds = 0.5 * (s[-1] - s[-2])
else:
ds = 0.25 * (s[i + 1] - s[i - 1])
d = d / sqrt((d**2).sum())
dEds = -(F[i] * d).sum()
x = np.linspace(s[i] - ds, s[i] + ds, 3)
y = E[i] + dEds * (x - s[i])
lines.append((x, y))
if i > 0:
s0 = s[i - 1]
s1 = s[i]
x = np.linspace(s0, s1, 20, endpoint=False)
c = np.linalg.solve(np.array([(1, s0, s0**2, s0**3),
(1, s1, s1**2, s1**3),
(0, 1, 2 * s0, 3 * s0**2),
(0, 1, 2 * s1, 3 * s1**2)]),
np.array([E[i - 1], E[i], dEds0, dEds]))
y = c[0] + x * (c[1] + x * (c[2] + x * c[3]))
Sfit[(i - 1) * 20:i * 20] = x
Efit[(i - 1) * 20:i * 20] = y
dEds0 = dEds
Sfit[-1] = s[-1]
Efit[-1] = E[-1]
return s, E, Sfit, Efit, lines
def fit0(E, F, R, cell=None, pbc=None):
"""Constructs curve parameters from the NEB images."""
E = np.array(E) - E[0]
n = len(E)
Efit = np.empty((n - 1) * 20 + 1)
Sfit = np.empty((n - 1) * 20 + 1)
s = [0]
dR = np.zeros_like(R)
for i in range(n):
if i < n - 1:
dR[i] = R[i + 1] - R[i]
if cell is not None and pbc is not None:
dR[i], _ = find_mic(dR[i], cell, pbc)
s.append(s[i] + sqrt((dR[i]**2).sum()))
else:
dR[i] = R[i] - R[i - 1]
if cell is not None and pbc is not None:
dR[i], _ = find_mic(dR[i], cell, pbc)
lines = []
dEds0 = None
for i in range(n):
d = dR[i]
if i == 0:
ds = 0.5 * s[1]
elif i == n - 1:
ds = 0.5 * (s[-1] - s[-2])
else:
ds = 0.25 * (s[i + 1] - s[i - 1])
d = d / sqrt((d**2).sum())
dEds = -(F[i] * d).sum()
x = np.linspace(s[i] - ds, s[i] + ds, 3)
y = E[i] + dEds * (x - s[i])
lines.append((x, y))
if i > 0:
s0 = s[i - 1]
s1 = s[i]
x = np.linspace(s0, s1, 20, endpoint=False)
c = np.linalg.solve(np.array([(1, s0, s0**2, s0**3),
(1, s1, s1**2, s1**3),
(0, 1, 2 * s0, 3 * s0**2),
(0, 1, 2 * s1, 3 * s1**2)]),
np.array([E[i - 1], E[i], dEds0, dEds]))
y = c[0] + x * (c[1] + x * (c[2] + x * c[3]))
Sfit[(i - 1) * 20:i * 20] = x
Efit[(i - 1) * 20:i * 20] = y
dEds0 = dEds
Sfit[-1] = s[-1]
Efit[-1] = E[-1]
return s, E, Sfit, Efit, lines
def adjust_forces(self, atoms, forces):
d = np.subtract.reduce(atoms.positions[self.indices])
d, p = find_mic(np.array([d]), atoms._cell, atoms._pbc)
d = d[0]
d *= 0.5 * np.dot(np.subtract.reduce(forces[self.indices]), d) / p**2
self.constraint_force = d
forces[self.indices] += (-d, d)
def command(self, centroids_pos_list, cell, pbc):
# How long is the piecewise parameterized path to begin with?
lengths = self._find_lengths(centroids_pos_list, cell, pbc)
length_tot = lengths[-1]
length_per_frame = length_tot / (len(centroids_pos_list) - 1)
# Find new positions for the re-parameterized jobs
new_positions = [centroids_pos_list[0]]
for n_left, cent in enumerate(centroids_pos_list[1:-1]):
n = n_left + 1
length_target = n * length_per_frame
# Find the last index not in excess of the target length
try:
all_not_over = np.argwhere(lengths < length_target)
highest_not_over = np.amax(all_not_over)
except ValueError:
# If all_not_over is empty
highest_not_over = 0
# Interpolate from the last position not in excess
start = centroids_pos_list[highest_not_over]
end = centroids_pos_list[highest_not_over + 1]
disp = find_mic(end - start, cell, pbc)[0]
interp_dir = disp / np.linalg.norm(disp)
interp_mag = length_target - lengths[highest_not_over]
new_positions.append(start + interp_mag * interp_dir)
new_positions.append(centroids_pos_list[-1])
# Apply the new positions all at once
centroids_pos_list = new_positions
return {'centroids_pos_list': centroids_pos_list}
def adjust_forces(self, atoms, forces):
d = np.subtract.reduce(atoms.positions[self.indices])
d, p = find_mic(np.array([d]), atoms._cell, atoms._pbc)
d = d[0]
d *= 0.5 * np.dot(np.subtract.reduce(forces[self.indices]), d) / p**2
self.constraint_force = d
forces[self.indices] += (-d, d)
def get_closest_centroid_index(positions, all_centroid_positions, cell,
pbc):
distances = [
np.linalg.norm(find_mic(c_pos - positions, cell, pbc)[0])
for c_pos in all_centroid_positions
]
return np.argmin(distances)
def set_positions(self, new, **kwargs):
# First, adjust positions (due to fixed bond lengths):
old = self.atoms.get_positions()
oldcell = self.atoms.get_cell()
masses = self.atoms.get_masses()
for i in range(self.maxiter):
converged = True
for j, ab in enumerate(self.pairs):
a = ab[0]
b = ab[1]
cd = self.bondlengths[j]
r0 = old[a] - old[b]
d0 = find_mic([r0], oldcell, self.atoms._pbc)[0][0]
d1 = new[a] - new[b] - r0 + d0
m = 1 / (1 / masses[a] + 1 / masses[b])
x = 0.5 * (cd**2 - np.dot(d1, d1)) / np.dot(d0, d1)
if abs(x) > self.tolerance or np.isnan(x) or np.isinf(x):
new[a] += x * m / masses[a] * d0
new[b] -= x * m / masses[b] * d0
converged = False
if converged:
break
else:
raise RuntimeError('Did not converge')
natoms = len(self.atoms)
self.deform_grad = new[natoms:] / self.cell_factor
current_cell = self.atoms.get_cell()
new_cell = np.dot(self.orig_cell, self.deform_grad.T)
scaled_pos = np.dot(new[:natoms], np.linalg.inv(current_cell))
self.atom_positions[:] = new[:natoms]
self.atoms.set_positions(np.dot(scaled_pos, new_cell), **kwargs)
self.atoms.set_positions(self.atom_positions, **kwargs)
self.atom_positions = self.atoms.get_positions() # obsolete?
self.atoms.set_cell(new_cell, scale_atoms=False)
def midpoint_points(x_1, y_1, z_1, x_2, y_2, z_2, meshobject):
"""
Function finds the distance between two points (defined in cartesian co-ordinates).
Args:
x_1: float
x coordinate of point 1.
y_1: float
y coordinate of point 1.
z_1: float
z coordinate of point 1.
x_2: float
x coordinate of point 2.
y_2: float
y coordinate of point 2.
z_2: float2
z coordinate of point 2.
meshobject: Mesh object
Object storing meshgrid and PBC conditions
Returns:
midpoint: numpy array (,3)
x, y and z coordinates of the midpoint between points 1 and 2.
"""
import numpy as np
from ase.geometry import find_mic
vec1 = np.array([x_1, y_1, z_1])
vec2 = np.array([x_2, y_2, z_2])
mic_shift = find_mic((vec2 - vec1), cell=meshobject.Cell.array)
midpoint = vec1 + mic_shift / 2
return midpoint
def get_descriptor(centres, xyz, species, nmax, lmax, rcut, gdens):
coords = xyz.get_positions()
ans = xyz.get_atomic_numbers()
nspecies = len(species)
common = [species.index(j) for j in sorted(list(set(ans)))]
common = zip(common, sorted(list(set(ans))))
cell = xyz.get_cell()
if cell.sum() == 0.0: pbc = False
else: pbc = xyz.get_pbc()
centind = [i for i, j in enumerate(ans) if j in centres]
Nsoap = get_Nsoap(species, nmax, lmax)
Ncenter = len(centind)
desclist = np.ones((Ncenter, Nsoap))
for l, centre in enumerate(centind):
f = np.zeros((nspecies, nmax + 1, lmax + 1, lmax + 1), dtype=complex)
dr = find_mic(coords - coords[centre], cell=cell, pbc=pbc)[0]
# compute density expansion
for i, spec in common:
labels = np.where(ans == spec)[0]
for j in labels:
rij, cost, phi = rconvert(dr[j])
if rij >= rcut: continue
f[i] += gdens(rij, cost, phi) * cutoff(rij, rcut)
# compute SOAP descriptor
desc = np.zeros((nspecies, nspecies, nmax + 1, nmax + 1, lmax + 1))
counter = 0
for i in range(nspecies):
for j in range(i, nspecies):
desc[i, j] = power_spectrum(nmax, lmax, f[i], f[j])
desc[j, i] = desc[i, j].transpose(1, 0, 2)
desclist[l] = desc.flatten()
return desclist
def check_result(atoms, result):
# check that permutation maps species onto like species
assert (atoms.numbers == atoms.numbers[result.permutation]).all()
# check rmsd
delta = result.atoms.get_positions() - atoms.get_positions()
_, x = find_mic(delta, cell=atoms.cell)
assert_allclose(np.sqrt(np.mean(x**2)), result.rmsd, atol=TOL)
# check inversion manually
inverted = atoms[result.permutation]
inverted.positions = -inverted.positions + 2 * result.axis
inverted.wrap(eps=0)
delta = result.atoms.get_positions() - inverted.get_positions()
_, x = find_mic(delta, cell=atoms.cell)
assert_allclose(np.sqrt(np.mean(x**2)), result.rmsd, atol=TOL)
def command(self, mixing_fraction, centroids_pos_list,
running_average_list, cell, pbc):
centroids_pos_list = np.array(centroids_pos_list)
for i, cent in enumerate(centroids_pos_list):
disp = find_mic(running_average_list[i] - cent, cell, pbc)[0]
update = mixing_fraction * disp
centroids_pos_list[i] += update
return {'centroids_pos_list': centroids_pos_list}
def get_forces(self, apply_constraint=False):
atoms_forces = self.atoms.get_forces()
# Now, adjust forces:
constraint_forces = -atoms_forces
old = self.atoms.get_positions()
oldcell = self.atoms.get_cell()
masses = self.atoms.get_masses()
for i in range(self.maxiter):
converged = True
for j, ab in enumerate(self.pairs):
a = ab[0]
b = ab[1]
cd = self.bondlengths[j]
d = old[a] - old[b]
d = find_mic([d], oldcell, self.atoms._pbc)[0][0]
dv = atoms_forces[a] / masses[a] - atoms_forces[b] / masses[b]
m = 1 / (1 / masses[a] + 1 / masses[b])
x = -np.dot(dv, d) / cd**2
if abs(x) > self.tolerance or np.isnan(x) or np.isinf(x):
atoms_forces[a] += x * m * d
atoms_forces[b] -= x * m * d
converged = False
if converged:
break
else:
raise RuntimeError('Did not converge')
constraint_forces += atoms_forces
stress = self.atoms.get_stress()
volume = self.atoms.get_volume()
virial = -volume * voigt_6_to_full_3x3_stress(stress)
atoms_forces = np.dot(atoms_forces, self.deform_grad)
dg_inv = np.linalg.inv(self.deform_grad)
virial = np.dot(virial, dg_inv.T)
if self.hydrostatic_strain:
vtr = virial.trace()
virial = np.diag([vtr / 3.0, vtr / 3.0, vtr / 3.0])
# Zero out components corresponding to fixed lattice elements
if (self.mask != 1.0).any():
virial *= self.mask
if self.constant_volume:
vtr = virial.trace()
np.fill_diagonal(virial, np.diag(virial) - vtr / 3.0)
natoms = len(self.atoms)
forces = np.zeros((natoms + 3, 3))
forces[:natoms] = atoms_forces
forces[natoms:] = virial / self.cell_factor
self.stress = -full_3x3_to_voigt_6_stress(virial) / volume
return forces
def _calculate_harm(self, atoms):
cell = atoms.get_cell()
pbc = atoms.get_pbc()
vectors = atoms.get_positions() - self.positions
e = 0.
f = np.zeros((self.N, 3))
for i, v in enumerate(vectors):
v, d = find_mic([v], cell, pbc)
e += 0.5 * self.k * (d**2)
f[i] = -self.k * v
return e, f
def interpolate(images, mic=False):
"""Given a list of images, linearly interpolate the positions of the
interior images."""
pos1 = images[0].get_positions()
pos2 = images[-1].get_positions()
d = pos2 - pos1
if mic:
d = find_mic(d, images[0].get_cell(), images[0].pbc)[0]
d /= (len(images) - 1.0)
for i in range(1, len(images) - 1):
images[i].set_positions(pos1 + i * d)
def command(self, structure_initial, structure_final, n_images):
pos_i = structure_initial.positions
pos_f = structure_final.positions
cell = structure_initial.cell
pbc = structure_initial.pbc
displacement = find_mic(pos_f - pos_i, cell, pbc)[0]
interpolated_positions = []
for n, mix in enumerate(np.linspace(0, 1, n_images)):
interpolated_positions += [pos_i + (mix * displacement)]
return {'interpolated_positions': interpolated_positions}
def fit_raw(energies, forces, positions, cell=None, pbc=None):
"""Calculates parameters for fitting images to a band, as for
a NEB plot."""
energies = np.array(energies) - energies[0]
n_images = len(energies)
fit_energies = np.empty((n_images - 1) * 20 + 1)
fit_path = np.empty((n_images - 1) * 20 + 1)
path = [0]
for i in range(n_images - 1):
dR = positions[i + 1] - positions[i]
if cell is not None and pbc is not None:
dR, _ = find_mic(dR, cell, pbc)
path.append(path[i] + np.sqrt((dR**2).sum()))
lines = [] # tangent lines
lastslope = None
for i in range(n_images):
if i == 0:
direction = positions[i + 1] - positions[i]
dpath = 0.5 * path[1]
elif i == n_images - 1:
direction = positions[-1] - positions[-2]
dpath = 0.5 * (path[-1] - path[-2])
else:
direction = positions[i + 1] - positions[i - 1]
dpath = 0.25 * (path[i + 1] - path[i - 1])
direction /= np.linalg.norm(direction)
slope = -(forces[i] * direction).sum()
x = np.linspace(path[i] - dpath, path[i] + dpath, 3)
y = energies[i] + slope * (x - path[i])
lines.append((x, y))
if i > 0:
s0 = path[i - 1]
s1 = path[i]
x = np.linspace(s0, s1, 20, endpoint=False)
c = np.linalg.solve(
np.array([(1, s0, s0**2, s0**3), (1, s1, s1**2, s1**3),
(0, 1, 2 * s0, 3 * s0**2),
(0, 1, 2 * s1, 3 * s1**2)]),
np.array([energies[i - 1], energies[i], lastslope, slope]))
y = c[0] + x * (c[1] + x * (c[2] + x * c[3]))
fit_path[(i - 1) * 20:i * 20] = x
fit_energies[(i - 1) * 20:i * 20] = y
lastslope = slope
fit_path[-1] = path[-1]
fit_energies[-1] = energies[-1]
return ForceFit(path, energies, fit_path, fit_energies, lines)
def symmetrized_layout(rmsd, atoms, inverted):
ps = atoms.get_positions()
v, _ = find_mic(inverted.get_positions() - ps, atoms.cell)
meanpos = ps + v / 2
component_rmsd = np.sqrt(np.sum((ps - meanpos)**2) / len(atoms))
assert abs(rmsd - component_rmsd) < 1E-12
symmetrized = Atoms(positions=meanpos,
numbers=atoms.numbers,
cell=atoms.cell,
pbc=atoms.pbc)
symmetrized.set_cell(symmetrized.cell, scale_atoms=False)
symmetrized.wrap(eps=0)
return symmetrized
def interpolate(images, mic=False):
"""Given a list of images, linearly interpolate the positions of the
interior images."""
pos1 = images[0].get_positions()
pos2 = images[-1].get_positions()
d = pos2 - pos1
if mic:
d = find_mic(d, images[0].get_cell(), images[0].pbc)[0]
d /= (len(images) - 1.0)
for i in range(1, len(images) - 1):
images[i].set_positions(pos1 + i * d)
# Parallel NEB with Jacapo needs this:
try:
images[i].get_calculator().set_atoms(images[i])
except AttributeError:
pass
def command(self, reference_positions, cutoff_distance, positions,
velocities, previous_positions, previous_velocities, pbc,
cell):
distance = np.linalg.norm(find_mic(reference_positions - positions,
cell=cell,
pbc=pbc)[0],
axis=-1)
is_at_home = (distance < cutoff_distance)[:, np.newaxis]
is_away = 1 - is_at_home
return {
'positions': is_at_home * positions + is_away * previous_positions,
'velocities':
is_at_home * velocities + is_away * -previous_velocities,
'reflected': is_away.astype(bool).flatten()
}
def interpolate(images, mic=False):
"""Given a list of images, linearly interpolate the positions of the
interior images."""
pos1 = images[0].get_positions()
pos2 = images[-1].get_positions()
d = pos2 - pos1
if mic:
d = find_mic(d, images[0].get_cell(), images[0].pbc)[0]
d /= (len(images) - 1.0)
for i in range(1, len(images) - 1):
images[i].set_positions(pos1 + i * d)
# Parallel NEB with Jacapo needs this:
try:
images[i].get_calculator().set_atoms(images[i])
except AttributeError:
pass
def interpolate(self, initial=0, final=-1, mic=False):
"""Interpolate linearly between initial and final images."""
if final < 0:
final = self.nimages + final
n = final - initial
pos1 = self.images[initial].get_positions()
pos2 = self.images[final].get_positions()
dist = (pos2 - pos1)
if mic:
cell = self.images[initial].get_cell()
assert((cell == self.images[final].get_cell()).all())
pbc = self.images[initial].get_pbc()
assert((pbc == self.images[final].get_pbc()).all())
dist, D_len = find_mic(dist, cell, pbc)
dist /= n
for i in range(1, n):
self.images[initial + i].set_positions(pos1 + i * dist)
def interpolate(self, initial=0, final=-1, mic=False):
"""Interpolate linearly between initial and final images."""
if final < 0:
final = self.nimages + final
n = final - initial
pos1 = self.images[initial].get_positions()
pos2 = self.images[final].get_positions()
dist = (pos2 - pos1)
if mic:
cell = self.images[initial].get_cell()
assert((cell == self.images[final].get_cell()).all())
pbc = self.images[initial].get_pbc()
assert((pbc == self.images[final].get_pbc()).all())
dist, D_len = find_mic(dist, cell, pbc)
dist /= n
for i in range(1, n):
self.images[initial + i].set_positions(pos1 + i * dist)
def command(self, positions_list, running_average_list, relax_endpoints,
cell, pbc):
# On the first step, divide by 2 to average two positions
self._divisor += 1
# How much of the current step to mix into the average
weight = 1. / self._divisor
running_average_list = np.array(
running_average_list) # Don't modify this input in place
for i, pos in enumerate(positions_list):
if (i == 0
or i == len(positions_list) - 1) and not relax_endpoints:
continue
else:
disp = find_mic(pos - running_average_list[i], cell, pbc)[0]
running_average_list[i] += weight * disp
return {'running_average_list': running_average_list}
def safe_insertion_test(test_atoms, new_species, position):
if len(test_atoms)>0:
safe = True
vec = test_atoms.get_positions() - position
vec_min_image, vec_min_image_mag = find_mic(vec, cell = test_atoms.get_cell())
symbols = test_atoms.get_chemical_symbols()
existing_atom_index = 0
while existing_atom_index < len(test_atoms) and safe:
distance_cut = hard_radii[new_species] + hard_radii[symbols[existing_atom_index]]
if vec_min_image_mag[existing_atom_index] < distance_cut:
safe = False
existing_atom_index += 1
return safe
else:
return True
def check_components(atoms, result, tol=TOL):
for reduced in result:
assert (atoms.pbc == reduced.atoms.pbc).all()
assert (np.bincount(reduced.components) == reduced.factor).all()
x = atoms.numbers[np.argsort(reduced.components)]
x = x.reshape((len(atoms) // reduced.factor, reduced.factor))
assert (x == x[:, 0][:, None]).all()
assert (x[:, 0] == reduced.atoms.numbers).all()
assert (
atoms.numbers == reduced.atoms.numbers[reduced.components]).all()
# check supercell is correct
supercell = make_supercell(reduced.atoms, np.linalg.inv(reduced.map))
assert (supercell.pbc == atoms.pbc).all()
assert_allclose(supercell.cell, atoms.cell, atol=tol)
# check rmsd is correct
comparator = CrystalComparator(atoms)
indices = np.argsort(supercell.numbers, kind='merge')
supercell = supercell[indices]
supercell.wrap(eps=0)
rmsd, permutation = comparator.calculate_rmsd(
supercell.get_positions())
assert_allclose(rmsd, reduced.rmsd, atol=tol)
# check components are correct
indices = np.argsort(reduced.components)
check = atoms[indices]
components = reduced.components[indices]
check.set_cell(reduced.atoms.cell, scale_atoms=False)
check.wrap(eps=0)
ps = check.get_positions()
parents = components * reduced.factor
vmin, _ = find_mic(ps - ps[parents], check.cell, pbc=check.pbc)
positions = ps[parents] + vmin
m = len(atoms) // reduced.factor
meanpos = np.mean(positions.reshape((m, reduced.factor, 3)), axis=1)
rmsd_check = np.sqrt(np.mean((positions - meanpos[components])**2))
assert_allclose(reduced.rmsd, rmsd_check, atol=tol)
def _find_lengths(a_list, cell, pbc):
"""
Finds the cummulative distance from job to job.
Attribute:
a_list (list/numpy.ndarray): List of positions whose lengths are to be calculated
cell (numpy.ndarray): The cell of the structure
pbc (numpy.ndarray): Periodic boundary condition of the structure
Returns:
lengths (list): Lengths of the positions in the list
"""
length_cummulative = 0
lengths = [length_cummulative]
# First length is zero, all other lengths are wrt the first position in the list
for n_left, term in enumerate(a_list[1:]):
disp = find_mic(term - a_list[n_left], cell, pbc)[0]
length_cummulative += np.linalg.norm(disp)
lengths.append(length_cummulative)
return lengths
def find_max_movement(atoms_initial, atoms_final):
'''
Given ase.Atoms objects, find the furthest distance that any single atom in
a set of atoms traveled (in Angstroms)
Args:
initial_atoms `ase.Atoms` of the structure in its initial state
final_atoms `ase.Atoms` of the structure in its final state
Returns:
max_movement A float indicating the further movement of any single atom
before and after relaxation (in Angstroms)
'''
# Calculate the distances for each atom
distances = atoms_final.positions - atoms_initial.positions
# Reduce the distances in case atoms wrapped around (the minimum image
# convention)
_, movements = find_mic(distances, atoms_final.cell, atoms_final.pbc)
max_movement = max(movements)
return max_movement
def interpolate(images,
mic=False,
interpolate_cell=False,
use_scaled_coord=False):
"""Given a list of images, linearly interpolate the positions of the
interior images.
mic: bool
Map movement into the unit cell by using the minimum image convention.
interpolate_cell: bool
Interpolate the three cell vectors linearly just like the atomic
positions. Not implemented for NEB calculations!
use_scaled_coord: bool
Use scaled/internal/fractional coordinates instead of real ones for the
interpolation. Not implemented for NEB calculations!
"""
if use_scaled_coord:
pos1 = images[0].get_scaled_positions(wrap=mic)
pos2 = images[-1].get_scaled_positions(wrap=mic)
else:
pos1 = images[0].get_positions()
pos2 = images[-1].get_positions()
d = pos2 - pos1
if not use_scaled_coord and mic:
d = find_mic(d, images[0].get_cell(), images[0].pbc)[0]
d /= (len(images) - 1.0)
if interpolate_cell:
cell1 = images[0].get_cell()
cell2 = images[-1].get_cell()
cell_diff = cell2 - cell1
cell_diff /= (len(images) - 1.0)
for i in range(1, len(images) - 1):
# first the new cell, otherwise scaled positions are wrong
if interpolate_cell:
images[i].set_cell(cell1 + i * cell_diff)
new_pos = pos1 + i * d
if use_scaled_coord:
images[i].set_scaled_positions(new_pos)
else:
images[i].set_positions(new_pos)
def mic(dr, cell, pbc=True):
"""
Apply minimum image convention to an array of distance vectors.
Parameters:
dr : array_like
Array of distance vectors.
cell : array_like
Simulation cell.
pbc : array_like, optional
Periodic boundary conditions in x-, y- and z-direction. Default is to
assume periodic boundaries in all directions.
Returns:
dr : array
Array of distance vectors, wrapped according to the minimum image
convention.
"""
dr, _ = find_mic(dr, cell, pbc)
return dr
def calculate(self, atoms, properties, system_changes):
Calculator.calculate(self, atoms, properties, system_changes)
P = atoms.get_positions()
d = []
D = []
for p in P:
Di = P - p
if self.mic:
Di, di = find_mic(Di, atoms.get_cell(), atoms.get_pbc())
else:
di = np.sqrt((Di**2).sum(1))
d.append(di)
D.append(Di)
d = np.array(d)
D = np.array(D)
dd = d - self.target
d.ravel()[::len(d) + 1] = 1 # avoid dividing by zero
d4 = d**4
e = 0.5 * (dd**2 / d4).sum()
f = -2 * ((dd * (1 - 2 * dd / d) / d**5)[..., np.newaxis] * D).sum(0)
self.results = {'energy': e, 'forces': f}
def calculate(self, atoms, properties, system_changes):
Calculator.calculate(self, atoms, properties, system_changes)
P = atoms.get_positions()
d = []
D = []
for p in P:
Di = P - p
if self.mic:
Di, di = find_mic(Di, atoms.get_cell(), atoms.get_pbc())
else:
di = np.sqrt((Di**2).sum(1))
d.append(di)
D.append(Di)
d = np.array(d)
D = np.array(D)
dd = d - self.target
d.ravel()[::len(d) + 1] = 1 # avoid dividing by zero
d4 = d**4
e = 0.5 * (dd**2 / d4).sum()
f = -2 * ((dd * (1 - 2 * dd / d) / d**5)[..., np.newaxis] * D).sum(0)
self.results = {'energy': e, 'forces': f}
def get_forces(self):
"""Evaluate and return the forces."""
images = self.images
forces = np.empty(((self.nimages - 2), self.natoms, 3))
energies = np.empty(self.nimages)
if self.remove_rotation_and_translation:
# Remove translation and rotation between
# images before computing forces:
for i in range(1, self.nimages):
minimize_rotation_and_translation(images[i - 1], images[i])
if self.method != 'aseneb':
energies[0] = images[0].get_potential_energy()
energies[-1] = images[-1].get_potential_energy()
if not self.parallel:
# Do all images - one at a time:
for i in range(1, self.nimages - 1):
energies[i] = images[i].get_potential_energy()
forces[i - 1] = images[i].get_forces()
elif self.world.size == 1:
def run(image, energies, forces):
energies[:] = image.get_potential_energy()
forces[:] = image.get_forces()
threads = [threading.Thread(target=run,
args=(images[i],
energies[i:i + 1],
forces[i - 1:i]))
for i in range(1, self.nimages - 1)]
for thread in threads:
thread.start()
for thread in threads:
thread.join()
else:
# Parallelize over images:
i = self.world.rank * (self.nimages - 2) // self.world.size + 1
try:
energies[i] = images[i].get_potential_energy()
forces[i - 1] = images[i].get_forces()
except:
# Make sure other images also fail:
error = self.world.sum(1.0)
raise
else:
error = self.world.sum(0.0)
if error:
raise RuntimeError('Parallel NEB failed!')
for i in range(1, self.nimages - 1):
root = (i - 1) * self.world.size // (self.nimages - 2)
self.world.broadcast(energies[i:i + 1], root)
self.world.broadcast(forces[i - 1], root)
imax = 1 + np.argsort(energies[1:-1])[-1]
self.emax = energies[imax]
t1 = find_mic(images[1].get_positions() -
images[0].get_positions(),
images[0].get_cell(), images[0].pbc)[0]
if self.method == 'eb':
beeline = (images[self.nimages - 1].get_positions() -
images[0].get_positions())
beelinelength = np.linalg.norm(beeline)
eqlength = beelinelength / (self.nimages - 1)
nt1 = np.linalg.norm(t1)
for i in range(1, self.nimages - 1):
t2 = find_mic(images[i + 1].get_positions() -
images[i].get_positions(),
images[i].get_cell(), images[i].pbc)[0]
nt2 = np.linalg.norm(t2)
if self.method == 'eb':
# Tangents are bisections of spring-directions
# (formula C8 of paper III)
tangent = t1 / nt1 + t2 / nt2
# Normalize the tangent vector
tangent /= np.linalg.norm(tangent)
elif self.method == 'improvedtangent':
# Tangents are improved according to formulas 8, 9, 10,
# and 11 of paper I.
if energies[i + 1] > energies[i] > energies[i - 1]:
tangent = t2.copy()
elif energies[i + 1] < energies[i] < energies[i - 1]:
tangent = t1.copy()
else:
deltavmax = max(abs(energies[i + 1] - energies[i]),
abs(energies[i - 1] - energies[i]))
deltavmin = min(abs(energies[i + 1] - energies[i]),
abs(energies[i - 1] - energies[i]))
if energies[i + 1] > energies[i - 1]:
tangent = t2 * deltavmax + t1 * deltavmin
else:
tangent = t2 * deltavmin + t1 * deltavmax
# Normalize the tangent vector
tangent /= np.linalg.norm(tangent)
else:
if i < imax:
tangent = t2
elif i > imax:
tangent = t1
else:
tangent = t1 + t2
tt = np.vdot(tangent, tangent)
f = forces[i - 1]
ft = np.vdot(f, tangent)
if i == imax and self.climb:
# imax not affected by the spring forces. The full force
# with component along the elestic band converted
# (formula 5 of Paper II)
if self.method == 'aseneb':
f -= 2 * ft / tt * tangent
else:
f -= 2 * ft * tangent
elif self.method == 'eb':
f -= ft * tangent
# Spring forces
# (formula C1, C5, C6 and C7 of Paper III)
f1 = -(nt1 - eqlength) * t1 / nt1 * self.k[i - 1]
f2 = (nt2 - eqlength) * t2 / nt2 * self.k[i]
if self.climb and abs(i - imax) == 1:
deltavmax = max(abs(energies[i + 1] - energies[i]),
abs(energies[i - 1] - energies[i]))
deltavmin = min(abs(energies[i + 1] - energies[i]),
abs(energies[i - 1] - energies[i]))
f += (f1 + f2) * deltavmin / deltavmax
else:
f += f1 + f2
elif self.method == 'improvedtangent':
f -= ft * tangent
# Improved parallel spring force (formula 12 of paper I)
f += (nt2 * self.k[i] - nt1 * self.k[i - 1]) * tangent
else:
f -= ft / tt * tangent
f -= np.vdot(t1 * self.k[i - 1] -
t2 * self.k[i], tangent) / tt * tangent
t1 = t2
nt1 = nt2
return forces.reshape((-1, 3))
