Beispiel #1
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 def test_scs_radc2(self):
     adc2 = adc.RADC2(self.rhf,
                      verbose=False,
                      os_factor=1.2,
                      ss_factor=0.33).run()
     self.assertAlmostEqual(adc2.e_corr, self.e_mp2_scs, 8)
Beispiel #2
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 def test_radc2_truncated(self):
     adc2 = adc.RADC2(self.rhf, verbose=False, nmom=(5, 5)).run()
     self.assertAlmostEqual(adc2.e_corr, self.e_mp2, 3)
     adc2 = adc.RADC2(self.rhf, verbose=False, nmom=(2, 2)).run()
     self.assertAlmostEqual(adc2.e_corr, self.e_mp2, 2)
Beispiel #3
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 def test_radc2_ip(self):
     adc2 = adc.RADC2(self.rhf, method='ip', verbose=False).run()
     self.assertAlmostEqual(adc2.ip[0], self.ip, 8)
Beispiel #4
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 def test_radc2_ea(self):
     adc2 = adc.RADC2(self.rhf, method='ea', verbose=False).run()
     self.assertAlmostEqual(adc2.ea[0], self.ea, 8)
Beispiel #5
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 def test_radc2_ecorr(self):
     adc2 = adc.RADC2(self.rhf, verbose=False).run()
     self.assertAlmostEqual(adc2.e_corr, self.e_mp2, 8)