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Make more examples Python 3 compatible
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12 changed files with 74 additions and 59 deletions
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@ -25,6 +25,7 @@ set int:acc_std 1e-25
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print none
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python
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from __future__ import print_function
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from mathutil import *
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n = 6
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@ -56,13 +57,13 @@ python
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def printexp(z):
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exponents = make_exp(z)
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print '\n alpha %f beta %f' % (z[0]*z[0],z[1]*z[1])
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print ' Exponents:'
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print('\n alpha %f beta %f' % (z[0]*z[0],z[1]*z[1]))
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print(' Exponents:')
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for i in range(n):
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print " %14.8f" % exponents[i],
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print(" %14.8f" % exponents[i],)
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if ((i+1)%5) == 0:
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print ""
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print " "
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print("")
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print(" ")
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z = zerovector(2)
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z[0] = sqrt(alpha - 0.001)
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@ -73,13 +74,13 @@ python
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(value,z) = quasinr(energy, z, 1e-4, 1e-9, printexp)
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(alpha, beta) = make_alpha_beta(z)
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results[n] = (alpha, beta, value)
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print '\n\n Results\n'
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print ' n alpha beta energy error '
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print ' --- --------- --------- ------------ -----------'
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print('\n\n Results\n')
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print(' n alpha beta energy error ')
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print(' --- --------- --------- ------------ -----------')
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(alpha, beta, limit) = results[20]
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for n in range(2,21):
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(alpha, beta, value) = results[n]
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print '%4i %10.6f %10.6f %12.6f %12.6f' % (n, alpha, beta, value, value-limit)
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print('%4i %10.6f %10.6f %12.6f %12.6f' % (n, alpha, beta, value, value-limit))
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end
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task python
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