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How to use get_so method in avocado
Best Python code snippet using avocado_python
test_basis.py
Source:test_basis.py 
...18import unittest19import numpy20from pyscf import gto21from pyscf import symm22def get_so(atoms, basis, cart=False):23 atoms = gto.mole.format_atom(atoms)24 gpname, origin, axes = symm.detect_symm(atoms)25 gpname, axes = symm.subgroup(gpname, axes)26 atoms = gto.mole.format_atom(atoms, origin, axes)27 try:28 mol = gto.M(atom=atoms, basis=basis)29 except RuntimeError:30 mol = gto.M(atom=atoms, basis=basis, spin=1)31 mol.cart = cart32 so = symm.basis.symm_adapted_basis(mol, gpname)[0]33 n = 034 for c in so:35 if c.size > 0:36 n += c.shape[1]37 assert(n == mol.nao_nr())38 return n, so39class KnowValues(unittest.TestCase):40 def test_symm_orb_h2o(self):41 atoms = [['O' , (1. , 0. , 0. ,)],42 [1 , (0. , -.757 , 0.587,)],43 [1 , (0. , 0.757 , 0.587,)] ]44 basis = {'H': gto.basis.load('cc_pvqz', 'C'),45 'O': gto.basis.load('cc_pvqz', 'C'),}46 self.assertEqual(get_so(atoms,basis )[0], 165)47 self.assertEqual(get_so(atoms,basis,1)[0], 210)48 def test_symm_orb_d2h(self):49 atoms = [[1, (0., 0., 0.)],50 [1, (1., 0., 0.)],51 [1, (0., 1., 0.)],52 [1, (0., 0., 1.)],53 [1, (-1, 0., 0.)],54 [1, (0.,-1., 0.)],55 [1, (0., 0.,-1.)]]56 basis = {'H': gto.basis.load('cc_pvqz', 'C'),}57 self.assertEqual(get_so(atoms,basis )[0], 385)58 self.assertEqual(get_so(atoms,basis,1)[0], 490)59 def test_symm_orb_c2v(self):60 atoms = [[1, (1., 0., 2.)],61 [2, (0., 1., 0.)],62 [1, (-2.,0.,-1.)],63 [2, (0.,-1., 0.)]]64 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),65 'He': gto.basis.load('cc_pvqz', 'C'),}66 self.assertEqual(get_so(atoms,basis)[0], 220)67 def test_symm_orb_c2h(self):68 atoms = [[1, (1., 0., 2.)],69 [2, (0., 1., 0.)],70 [1, (-1.,0.,-2.)],71 [2, (0.,-1., 0.)]]72 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),73 'He': gto.basis.load('cc_pvqz', 'C'),}74 self.assertEqual(get_so(atoms,basis )[0], 220)75 self.assertEqual(get_so(atoms,basis,1)[0], 280)76 atoms = [[1, (1., 0., 1.)],77 [1, (1., 0.,-1.)],78 [2, (0., 0., 2.)],79 [2, (2., 0.,-2.)],80 [3, (1., 1., 0.)],81 [3, (1.,-1., 0.)]]82 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),83 'He': gto.basis.load('cc_pvqz', 'C'),84 'Li': gto.basis.load('cc_pvqz', 'C'),}85 self.assertEqual(get_so(atoms,basis )[0], 330)86 self.assertEqual(get_so(atoms,basis,1)[0], 420)87 def test_symm_orb_d2(self):88 atoms = [[1, (1., 0., 1.)],89 [1, (1., 0.,-1.)],90 [2, (0., 0., 2.)],91 [2, (2., 0., 2.)],92 [2, (1., 1.,-2.)],93 [2, (1.,-1.,-2.)]]94 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),95 'He': gto.basis.load('cc_pvqz', 'C'),}96 self.assertEqual(get_so(atoms,basis )[0], 330)97 self.assertEqual(get_so(atoms,basis,1)[0], 420)98 def test_symm_orb_ci(self):99 atoms = [[1, ( 1., 0., 0.)],100 [2, ( 0., 1., 0.)],101 [3, ( 0., 0., 1.)],102 [4, ( .5, .5, .5)],103 [1, (-1., 0., 0.)],104 [2, ( 0.,-1., 0.)],105 [3, ( 0., 0.,-1.)],106 [4, (-.5,-.5,-.5)]]107 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),108 'He': gto.basis.load('cc_pvqz', 'C'),109 'Li': gto.basis.load('cc_pvqz', 'C'),110 'Be': gto.basis.load('cc_pvqz', 'C'),}111 self.assertEqual(get_so(atoms,basis)[0], 440)112 def test_symm_orb_cs(self):113 atoms = [[1, (1., 0., 2.)],114 [2, (1., 0., 0.)],115 [3, (2., 0.,-1.)],116 [4, (0., 0., 1.)]]117 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),118 'He': gto.basis.load('cc_pvqz', 'C'),119 'Li': gto.basis.load('cc_pvqz', 'C'),120 'Be': gto.basis.load('cc_pvqz', 'C'),}121 self.assertEqual(get_so(atoms,basis)[0], 220)122 def test_symm_orb_c1(self):123 atoms = [[1, ( 1., 0., 0.)],124 [2, ( 0., 1., 0.)],125 [3, ( 0., 0., 1.)],126 [4, ( .5, .5, .5)]]127 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),128 'He': gto.basis.load('cc_pvqz', 'C'),129 'Li': gto.basis.load('cc_pvqz', 'C'),130 'Be': gto.basis.load('cc_pvqz', 'C'),}131 self.assertEqual(get_so(atoms,basis)[0], 220)132if __name__ == "__main__":133 print("Full Tests symm.basis")...
native.py
Source:native.py
...32 _e = sys.exc_info()[1]33 _native = None34 if setting.use_debug:35 raise36def get_so(safe=False):37 if not _native:38 if safe:39 return None40 raise Error(repr(_e))41 return _native42def is_enabled():43 return get_so(True) is not None44def get_blkdev_info(f):45 return get_so().get_blkdev_info(f)46def has_ptrace():47 return get_ptrace_word_size() > 048def ptrace_peektext(pid, addr):49 return get_so().ptrace_peektext(pid, addr)50def ptrace_peekdata(pid, addr):51 return get_so().ptrace_peekdata(pid, addr)52def ptrace_poketext(pid, addr, data):53 return get_so().ptrace_poketext(pid, addr, data)54def ptrace_pokedata(pid, addr, data):55 return get_so().ptrace_pokedata(pid, addr, data)56def ptrace_attach(pid):57 return get_so().ptrace_attach(pid)58def ptrace_detach(pid):59 return get_so().ptrace_detach(pid)60def get_ptrace_word_size():61 try:62 return get_so().get_ptrace_word_size()63 except Exception:...
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