コード例 #1
0
ファイル: test_orth.py プロジェクト: diradical/pyscf
 def test_schmidt(self):
     numpy.random.seed(10)
     n = 100
     a = numpy.random.random((n,n))
     s = numpy.dot(a.T, a)
     c = orth.schmidt(s)
     self.assertTrue(numpy.allclose(reduce(numpy.dot, (c.T, s, c)),
                                    numpy.eye(n)))
     x1 = numpy.dot(a, c)
     x2 = orth.vec_schmidt(a)
     d = numpy.dot(x1.T,x2)
     d[numpy.diag_indices(n)] = 0
     self.assertAlmostEqual(numpy.linalg.norm(d), 0, 9)
     self.assertAlmostEqual(numpy.linalg.norm(c), 36.56738258719514, 9)
     self.assertAlmostEqual(abs(c).sum(), 1123.2089785000373, 7)
コード例 #2
0
ファイル: test_orth.py プロジェクト: sunqm/pyscf-test
 def test_schmidt(self):
     numpy.random.seed(10)
     n = 100
     a = numpy.random.random((n, n))
     s = numpy.dot(a.T, a)
     c = orth.schmidt(s)
     self.assertTrue(
         numpy.allclose(reduce(numpy.dot, (c.T, s, c)), numpy.eye(n)))
     x1 = numpy.dot(a, c)
     x2 = orth.vec_schmidt(a)
     d = numpy.dot(x1.T, x2)
     d[numpy.diag_indices(n)] = 0
     self.assertAlmostEqual(numpy.linalg.norm(d), 0, 9)
     self.assertAlmostEqual(numpy.linalg.norm(c), 36.56738258719514, 9)
     self.assertAlmostEqual(abs(c).sum(), 1123.2089785000373, 7)