def test_zmat(self):
coord = numpy.array((
(0.200000000000, -1.889726124565, 0.000000000000),
(1.300000000000, -1.889726124565, 0.000000000000),
(2.400000000000, -1.889726124565, 0.000000000000),
(3.500000000000, -1.889726124565, 0.000000000000),
(0.000000000000, 0.000000000000, -1.889726124565),
(0.000000000000, 1.889726124565, 0.000000000000),
(0.200000000000, -0.800000000000, 0.000000000000),
(1.889726124565, 0.000000000000, 1.133835674739)))
zstr0 = gto.cart2zmat(coord)
zstr = '\n'.join(['H '+x for x in zstr0.splitlines()])
atoms = gto.zmat2cart(zstr)
zstr1 = gto.cart2zmat([x[1] for x in atoms])
self.assertTrue(zstr0 == zstr1)
numpy.random.seed(1)
coord = numpy.random.random((6,3))
zstr0 = gto.cart2zmat(coord)
zstr = '\n'.join(['H '+x for x in zstr0.splitlines()])
atoms = gto.zmat2cart(zstr)
zstr1 = gto.cart2zmat([x[1] for x in atoms])
self.assertTrue(zstr0 == zstr1)
def test_zmat(self):
coord = numpy.array((
(0.200000000000, -1.889726124565, 0.000000000000),
(1.300000000000, -1.889726124565, 0.000000000000),
(2.400000000000, -1.889726124565, 0.000000000000),
(3.500000000000, -1.889726124565, 0.000000000000),
(0.000000000000, 0.000000000000, -1.889726124565),
(0.000000000000, 1.889726124565, 0.000000000000),
(0.200000000000, -0.800000000000, 0.000000000000),
(1.889726124565, 0.000000000000, 1.133835674739)))
zstr0 = gto.cart2zmat(coord)
zstr = '\n'.join(['H '+x for x in zstr0.splitlines()])
atoms = gto.zmat2cart(zstr)
zstr1 = gto.cart2zmat([x[1] for x in atoms])
self.assertTrue(zstr0 == zstr1)
numpy.random.seed(1)
coord = numpy.random.random((6,3))
zstr0 = gto.cart2zmat(coord)
zstr = '\n'.join(['H '+x for x in zstr0.splitlines()])
atoms = gto.zmat2cart(zstr)
zstr1 = gto.cart2zmat([x[1] for x in atoms])
self.assertTrue(zstr0 == zstr1)