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tst_large_eigen.py
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import tntbx.eigensystem
from scitbx.array_family import flex
from libtbx.test_utils import approx_equal
from itertools import count
try:
import platform
except ImportError:
release = ""
else:
release = platform.release()
if ( release.endswith("_FC4")
or release.endswith("_FC4smp")):
Numeric = None # LinearAlgebra.generalized_inverse is broken
else:
try:
import Numeric
except ImportError:
Numeric = None
else:
import LinearAlgebra
def exercise_eigensystem():
m = [0.13589302585705959, -0.041652833629281995, 0.0,
-0.02777294381303139, 0.0, -0.028246956907939123,
-0.037913518508910102, -0.028246956907939123, 0.028246956907939127,
0.066160475416849232, 0.0, -1.998692119493731e-18, 0.0,
1.9342749002960583e-17, 2.1341441122454314e-17, -0.041652833629281995,
0.16651402880692701, -0.041652833629282252, -0.054064923492613354,
-0.041657741914063608, -0.027943612435735281, 0.058527480224229975,
-0.027943612435735132, -0.034820867346713427, -0.030583867788494697,
0.062764479782448576, 1.2238306785281e-33, 0.0, 2.0081205093967302e-33,
8.4334666705394195e-34, 0.0, -0.041652833629282252,
0.13589302585705959, 0.0, -0.041574928784987308, -0.028246956907939064,
0.0, -0.028246956907939064, 0.063090910812553094,
0.028246956907939068, -0.034843953904614026, -1.9986921194937106e-18,
-8.9229029691439759e-18, 1.0316952905846454e-17, 3.3927420561961863e-18,
-0.02777294381303139, -0.05406492349261334, 0.0, 1.0754189352289423,
0.0, 0.055233150062734049, -0.030424256077943676, 0.02480889398479039,
-0.024808893984790394, -0.024808893984790425, 0.0,
-6.8972719971392908e-18, -1.7405118013554239e-17,
6.1312902919038241e-18, -4.3765557245111121e-18, 0.0,
-0.041657741914063601, -0.041574928784987308, 0.0, 1.0754189352289425,
0.02824584556921347, 0.0, 0.056206884746120872, -0.028245845569213546,
-0.02824584556921347, -0.027961039176907447, 5.9506047506615062e-18,
0.0, -1.4122576510436466e-18, -7.3628624017051534e-18,
-0.028246956907939123, -0.027943612435735277, -0.028246956907939064,
0.055233150062734056, 0.028245845569213474, 0.058637637326162888,
-0.021712364921140592, 0.038218912676148069, -0.039777184406252442,
-0.036925272405022302, 0.0015582717301043682, 4.0451470549537404e-18,
0.0, -1.3724767734658202e-17, -1.7769914789611943e-17,
-0.037913518508910102, 0.058527480224229982, 0.0, -0.030424256077943652,
0.0, -0.021712364921140592, 0.28175206518101342, 0.0039066487534216467,
-0.0039066487534216484, -0.26003970025987289, 0.0,
7.5625035918149771e-18, 1.2380916665439571e-17, -1.0148697613996034e-16,
-9.6668563066335756e-17, -0.028246956907939123, -0.027943612435735128,
-0.028246956907939064, 0.02480889398479039, 0.056206884746120879,
0.038218912676148069, 0.0039066487534216484, 0.058637637326162798,
-0.031992570455625299, -0.042125561429569719, -0.026645066870537512,
4.0451470549537242e-18, 9.6341055014789307e-18, -2.0511818948105707e-17,
-1.4922860501580496e-17, 0.028246956907939127, -0.034820867346713427,
0.063090910812553094, -0.024808893984790394, -0.028245845569213508,
-0.039777184406252442, -0.0039066487534216501, -0.031992570455625306,
0.2922682186182603, 0.043683833159674099, -0.26027564816263499,
-5.2586006938540899e-18, 0.0, 9.7867664544895616e-18,
1.5045367148343648e-17, 0.066160475416849232, -0.030583867788494701,
0.028246956907939068, -0.024808893984790466, -0.028245845569213474,
-0.036925272405022302, -0.26003970025987289, -0.042125561429569719,
0.043683833159674092, 0.29696497266489519, -0.0015582717301043699,
-7.5250966340669269e-19, 2.6213138712286628e-17,
-1.5094268920622606e-17, 1.1871379455070714e-17, 0.0,
0.062764479782448576, -0.034843953904614026, 0.0, -0.027961039176907457,
0.0015582717301043665, 0.0, -0.026645066870537509, -0.26027564816263499,
-0.0015582717301043699, 0.28692071503317257, -3.8759778199373453e-18,
3.9691789817943108e-17, -8.14982209920807e-18, 3.5417945538672385e-17,
-1.998692119493731e-18, 1.6308338425568088e-33, -1.9986921194937102e-18,
-6.8972719971392892e-18, 5.950604750661507e-18, 4.0451470549537412e-18,
7.5625035918149756e-18, 4.0451470549537242e-18, -5.2586006938540899e-18,
-7.5250966340669346e-19, -3.8759778199373446e-18, 0.054471159454508082,
0.0064409353489570716, 0.0035601061597435495, -0.044470117945807464,
0.0, 0.0, -8.9229029691439759e-18, -1.7405118013554239e-17, 0.0, 0.0,
1.2380916665439569e-17, 9.6341055014789307e-18, 0.0,
2.6213138712286628e-17, 3.9691789817943114e-17, 0.0064409353489570777,
0.47194161564298681, -0.17456675614101194, 0.29093392415301783,
1.9342749002960583e-17, 1.4951347746978839e-33, 1.0316952905846454e-17,
6.1312902919038033e-18, -1.4122576510436468e-18,
-1.3724767734658202e-17, -1.0148697613996034e-16,
-2.0511818948105704e-17, 9.7867664544895616e-18,
-1.5094268920622603e-17, -8.1498220992080684e-18,
0.0035601061597435478, -0.17456675614101194, 0.61470061296798617,
0.4365737506672307, 2.1341441122454314e-17, 1.5911491532730484e-34,
3.392742056196186e-18, -4.3765557245111453e-18, -7.3628624017051534e-18,
-1.7769914789611943e-17, -9.6668563066335731e-17,
-1.4922860501580496e-17, 1.5045367148343648e-17, 1.1871379455070717e-17,
3.5417945538672392e-17, -0.044470117945807464, 0.29093392415301783,
0.4365737506672307, 0.77197779276605605]
#
m = flex.double(m)
m.resize(flex.grid(15,15))
s = tntbx.eigensystem.real(m)
e_values = s.values()
#
if (Numeric is not None):
n = Numeric.asarray(m)
n.shape = (15,15)
n_values = LinearAlgebra.eigenvalues(n)
assert len(e_values) == len(n_values)
#
print ' Eigenvalues'
print ' %-16s %-16s' % ('TNT','Numpy')
for i,e,n in zip(count(1), e_values, n_values):
if (isinstance(e, complex)): e = e.real
if (isinstance(n, complex)): n = n.real
print " %2d %16.12f %16.12f" % (i, e, n)
#
sorted_values = e_values.select(
flex.sort_permutation(data=e_values, reverse=True))
assert approx_equal(sorted_values, [
1.1594490522786849, 1.0940938851317932, 1.0788186474215089,
0.68233800454109983, 0.62042869735706307, 0.53297576878337871,
0.18708677344352156, 0.16675360561093594, 0.12774949816038345,
0.071304124011754358, 0.02865105770313877, 0.027761263516876356,
1.5830173657858035e-17, 2.6934929627275647e-18,
-5.5511151231257827e-17])
def run():
exercise_eigensystem()
print "OK"
if (__name__ == "__main__"):
run()