def test_franck_condon(testdir):
# FCOverlap
fco = FranckCondonOverlap()
fcr = FranckCondonRecursive()
# check factorial
assert (fco.factorial(8) == factorial(8))
# the second test is useful according to the implementation
assert (fco.factorial(5) == factorial(5))
assert (fco.factorial.inv(5) == 1. / factorial(5))
# check T=0 and n=0 equality
S = np.array([1, 2.1, 34])
m = 5
assert (((fco.directT0(m, S) - fco.direct(0, m, S)) / fco.directT0(m, S) <
1e-15).all())
# check symmetry
S = 2
n = 3
assert (fco.direct(n, m, S) == fco.direct(m, n, S))
# ---------------------------
# specials
S = np.array([0, 1.5])
delta = np.sqrt(2 * S)
for m in [2, 7]:
equal(
fco.direct0mm1(m, S)**2,
fco.direct(1, m, S) * fco.direct(m, 0, S), 1.e-17)
equal(fco.direct0mm1(m, S), fcr.ov0mm1(m, delta), 1.e-15)
equal(fcr.ov0mm1(m, delta),
fcr.ov0m(m, delta) * fcr.ov1m(m, delta), 1.e-15)
equal(fcr.ov0mm1(m, -delta), fcr.direct0mm1(m, -delta), 1.e-15)
equal(fcr.ov0mm1(m, delta), -fcr.direct0mm1(m, -delta), 1.e-15)
equal(
fco.direct0mm2(m, S)**2,
fco.direct(2, m, S) * fco.direct(m, 0, S), 1.e-17)
equal(fco.direct0mm2(m, S), fcr.ov0mm2(m, delta), 1.e-15)
equal(fcr.ov0mm2(m, delta),
fcr.ov0m(m, delta) * fcr.ov2m(m, delta), 1.e-15)
equal(fco.direct0mm2(m, S), fcr.direct0mm2(m, delta), 1.e-15)
equal(fcr.direct0mm3(m, delta),
fcr.ov0m(m, delta) * fcr.ov3m(m, delta), 1.e-15)
equal(fcr.ov1mm2(m, delta),
fcr.ov1m(m, delta) * fcr.ov2m(m, delta), 1.e-15)
equal(fcr.direct1mm2(m, delta), fcr.ov1mm2(m, delta), 1.e-15)
def test_franck_condon():
import sys
import numpy as np
from ase.vibrations.franck_condon import FranckCondonOverlap, FranckCondonRecursive
from math import factorial
def equal(x, y, tolerance=0, fail=True, msg=''):
"""Compare x and y."""
if not np.isfinite(x - y).any() or (np.abs(x - y) > tolerance).any():
msg = (msg + '%s != %s (error: |%s| > %.9g)' %
(x, y, x - y, tolerance))
if fail:
raise AssertionError(msg)
else:
sys.stderr.write('WARNING: %s\n' % msg)
# FCOverlap
fco = FranckCondonOverlap()
fcr = FranckCondonRecursive()
# check factorial
assert(fco.factorial(8) == factorial(8))
# the second test is useful according to the implementation
assert(fco.factorial(5) == factorial(5))
assert(fco.factorial.inv(5) == 1. / factorial(5))
# check T=0 and n=0 equality
S = np.array([1, 2.1, 34])
m = 5
assert(((fco.directT0(m, S) - fco.direct(0, m, S)) / fco.directT0(m, S) <
1e-15).all())
# check symmetry
S = 2
n = 3
assert(fco.direct(n, m, S) == fco.direct(m, n, S))
# ---------------------------
# specials
S = np.array([0, 1.5])
delta = np.sqrt(2 * S)
for m in [2, 7]:
equal(fco.direct0mm1(m, S)**2,
fco.direct(1, m, S) * fco.direct(m, 0, S), 1.e-17)
equal(fco.direct0mm1(m, S), fcr.ov0mm1(m, delta), 1.e-15)
equal(fcr.ov0mm1(m, delta),
fcr.ov0m(m, delta) * fcr.ov1m(m, delta), 1.e-15)
equal(fcr.ov0mm1(m, -delta), fcr.direct0mm1(m, -delta), 1.e-15)
equal(fcr.ov0mm1(m, delta), - fcr.direct0mm1(m, -delta), 1.e-15)
equal(fco.direct0mm2(m, S)**2,
fco.direct(2, m, S) * fco.direct(m, 0, S), 1.e-17)
equal(fco.direct0mm2(m, S), fcr.ov0mm2(m, delta), 1.e-15)
equal(fcr.ov0mm2(m, delta),
fcr.ov0m(m, delta) * fcr.ov2m(m, delta), 1.e-15)
equal(fco.direct0mm2(m, S), fcr.direct0mm2(m, delta), 1.e-15)
equal(fcr.direct0mm3(m, delta),
fcr.ov0m(m, delta) * fcr.ov3m(m, delta), 1.e-15)
equal(fcr.ov1mm2(m, delta),
fcr.ov1m(m, delta) * fcr.ov2m(m, delta), 1.e-15)
equal(fcr.direct1mm2(m, delta), fcr.ov1mm2(m, delta), 1.e-15)
assert (fco.direct(n, m, S) == fco.direct(m, n, S))
# ---------------------------
# specials
S = np.array([0, 1.5])
delta = np.sqrt(2 * S)
for m in [2, 7]:
equal(
fco.direct0mm1(m, S)**2,
fco.direct(1, m, S) * fco.direct(m, 0, S), 1.e-17)
equal(fco.direct0mm1(m, S), fcr.ov0mm1(m, delta), 1.e-15)
equal(fcr.ov0mm1(m, delta),
fcr.ov0m(m, delta) * fcr.ov1m(m, delta), 1.e-15)
equal(fcr.ov0mm1(m, -delta), fcr.direct0mm1(m, -delta), 1.e-15)
equal(fcr.ov0mm1(m, delta), -fcr.direct0mm1(m, -delta), 1.e-15)
equal(
fco.direct0mm2(m, S)**2,
fco.direct(2, m, S) * fco.direct(m, 0, S), 1.e-17)
equal(fco.direct0mm2(m, S), fcr.ov0mm2(m, delta), 1.e-15)
equal(fcr.ov0mm2(m, delta),
fcr.ov0m(m, delta) * fcr.ov2m(m, delta), 1.e-15)
equal(fco.direct0mm2(m, S), fcr.direct0mm2(m, delta), 1.e-15)
equal(fcr.direct0mm3(m, delta),
fcr.ov0m(m, delta) * fcr.ov3m(m, delta), 1.e-15)
equal(fcr.ov1mm2(m, delta),
fcr.ov1m(m, delta) * fcr.ov2m(m, delta), 1.e-15)
equal(fcr.direct1mm2(m, delta), fcr.ov1mm2(m, delta), 1.e-15)