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@ -151,3 +151,33 @@ def Test_2(): |
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polyfit_result = numpy.polyfit(x,y,deg=1,full=False) |
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print "polyfit result = ", polyfit_result[0], polyfit_result[1] |
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return rslt |
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def Test_3(): |
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"""Testcase 3. |
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Feed of test from 1/x**3 extrapolation, Ca+4H2 Z=2.3 cc-pCV[TQ5]Z basis |
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>>> wpylib.math.fitting.linear.Test_3() |
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{'a': -0.92257959784330612, |
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'b': 10.193612525866801, |
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'fit_method': 'linregr2d_SZ', |
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'fit_model': 'linear', |
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'sigma': 0.0010352279401853368, |
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'sigma_a': 0.0010352279401853377, |
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'sigma_b': 0.036555525396641586} |
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""" |
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from wpylib.text_tools import make_matrix as mtx |
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M = mtx(""" |
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# Source: Co+ QMC/CAS(8,11)d26 cc-pwCVQZ-DK result dated 20121015 |
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# Groff notebook 1.90, table "testZ23 geometry: Z=2.3 dHH=0.7682", near |
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# "/// begin extra (for paper)" |
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0.03703704 -0.54533 0.00061 |
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0.015625 -0.76167 0.00074 |
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0.008 -0.8442 0.0012 |
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""") |
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x = M[:,0] |
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y = M[:,1] |
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dy = M[:,2] |
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rslt = linregr2d_SZ(x,y,dy) |
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return rslt |
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