def test_vdw_rahm_angstrom():
charge = 0
vdwtype = "rahm"
scale = Bohr
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 1.74109725)
assert np.isclose(vdw[1], 1.32514874)
def test_vdw_truhlar_anion():
charge = -1
vdwtype = "truhlar"
scale = 1
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 3.11454912)
assert np.isclose(vdw[1], 1.95382353)
def test_vdw_truhlar_angstrom():
charge = 0
vdwtype = "truhlar"
scale = Bohr
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 1.56522884)
assert np.isclose(vdw[1], 0.94653482)
def test_vdw_truhlar_cation():
charge = 1
vdwtype = "truhlar"
scale = 1
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 2.82962024)
assert np.isclose(vdw[1], 1.66803409)
def test_vdw_truhlar():
charge = 0
vdwtype = "truhlar"
scale = 1
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 2.95785383)
assert np.isclose(vdw[1], 1.78869157)
def test_vdw_rahm_anion():
charge = -1
vdwtype = "rahm"
scale = 1
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 3.46449846)
assert np.isclose(vdw[1], 2.73535295)
def test_vdw_rahm_cation():
charge = 1
vdwtype = "rahm"
scale = 1
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 3.14755509)
assert np.isclose(vdw[1], 2.33524772)
def test_vdw_rahm():
charge = 0
vdwtype = "rahm"
scale = 1
mol = ch_radical()
vdw = mol.get_vdw(charge, vdwtype, scale)
assert np.isclose(vdw[0], 3.29019696)
assert np.isclose(vdw[1], 2.5041682)
def ch_radical_xyz(tmpdir_factory):
"""Write a ch radical molecule to a data file in a temporary directory."""
name = "ch_radical.xyz"
dn = tmpdir_factory.mktemp("test_ch_radical", numbered=True)
fn = dn.join(name)
dn = str(dn)
fn = str(fn)
mol = ch_radical()
mol.writeMolecule(name=name, path=dn)
return fn
def test_eeq_anion():
charge = -1
mol = ch_radical()
eeq = mol.get_eeq(charge)
assert np.isclose(eeq[0], -0.94103071)
assert np.isclose(eeq[1], -0.05896929)
def test_eeq_cation():
charge = 1
mol = ch_radical()
eeq = mol.get_eeq(charge)
assert np.isclose(eeq[0], 0.59769359)
assert np.isclose(eeq[1], 0.40230641)
def test_cns_exp_ch_radical():
cntype = "exp"
mol = ch_radical()
cns = mol.get_cns(cntype)
assert np.isclose(cns[0], 0.9867892708145132)
assert np.isclose(cns[1], 0.9867892708145132)
def test_cns_cov_ch_radical():
cntype = "cov"
mol = ch_radical()
cns = mol.get_cns(cntype)
assert np.isclose(cns[0], 0.9189476178185281)
assert np.isclose(cns[1], 0.9189476178185281)
def test_alp_anion():
charge = -1
mol = ch_radical()
alp = mol.get_alp(charge)
assert np.isclose(alp[0], 9.42323948)
assert np.isclose(alp[1], 3.25063226)
def test_eeq():
charge = 0
mol = ch_radical()
eeq = mol.get_eeq(charge)
assert np.isclose(eeq[0], -0.17166856)
assert np.isclose(eeq[1], 0.17166856)
def test_alp_cation():
charge = 1
mol = ch_radical()
alp = mol.get_alp(charge)
assert np.isclose(alp[0], 4.81427623)
assert np.isclose(alp[1], 1.07449632)
def test_cns_erf_ch_radical():
cntype = "erf"
mol = ch_radical()
cns = mol.get_cns(cntype)
assert np.isclose(cns[0], 0.9878465867658608)
assert np.isclose(cns[1], 0.9878465867658608)
def test_alp():
charge = 0
mol = ch_radical()
alp = mol.get_alp(charge)
assert np.isclose(alp[0], 6.56554674)
assert np.isclose(alp[1], 1.75193793)
def test_bonds_ch_radical():
mol = ch_radical()
bonds = mol.get_bonds()
assert bonds[0] == [1]
assert bonds[1] == [0]
