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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