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Commit 5f3f3b6b authored by Ivan Kondov's avatar Ivan Kondov
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tests for many-particle newtonian propagator

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classical/mptests.py
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......@@ -102,13 +102,13 @@ class MPLPTest(unittest.TestCase):
qref, pref = mplpobj.get_val_float(qval_flat, pval_flat)
class ChebyshevSymplecticTest(unittest.TestCase):
class PolynomialAndSymplecticTest(unittest.TestCase):
""" Tests with different MPLP classes and numeric tools """
def compare(self, dim, syst, chparams, vvparams, atols):
def compare(self, propagator, dim, syst, chparams, vvparams, atols):
""" Main test evaluation function """
ch = Chebyshev(syst=syst, **chparams)
ch = propagator(syst=syst, **chparams)
ch.propagate()
ch.analyse()
(qt, pt) = (ch.get_trajectory()[1:] if dim == 1
......@@ -132,12 +132,13 @@ class ChebyshevSymplecticTest(unittest.TestCase):
'masses': [1.0, 1.0], 'numeric': {'tool': 'subs'}}
ffparams = [{'class': 'FFZero', 'pair': ((0,), (1,))}]
syst = MPPS1D(ffparams, **syspar)
chparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'nterms': 3,
chparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'nterms': 4,
'liouville': MPLPDV, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'pbc': False}
atols = {'rt': 1e-4, 'pt': 1e-5, 'ch': 1e-5, 'vv': 1e-5}
dim = 1
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_00_1d_pbc(self):
""" Two non-interacting particles in one periodic dimension """
......@@ -147,13 +148,14 @@ class ChebyshevSymplecticTest(unittest.TestCase):
'numeric': {'tool': 'subs'}}
ffparams = [{'class': 'FFZero', 'pair': ((0,), (1,))}]
chparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'nterms': 3,
chparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'nterms': 4,
'liouville': MPLPDV, 'pbc': True}
vvparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'pbc': True}
syst = MPPS1D(ffparams, **syspar)
atols = {'rt': 1e-4, 'pt': 1e-5, 'ch': 1e-5, 'vv': 1e-5}
dim = 1
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_00_3d_pbc(self):
""" Two non-interacting particles in three periodic dimensions """
......@@ -173,7 +175,8 @@ class ChebyshevSymplecticTest(unittest.TestCase):
vvparams = {'tstart': 0.0, 'tend': 8.0, 'tstep': 0.01, 'pbc': True}
atols = {'rt': 1e-6, 'pt': 1e-6, 'ch': 1e-6, 'vv': 1e-6}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_ho_1d(self):
""" Two particles with harmonic coupling in one dimension """
......@@ -191,7 +194,8 @@ class ChebyshevSymplecticTest(unittest.TestCase):
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-5, 'pt': 1e-5, 'ch': 1e-6, 'vv': 1e-5}
dim = 1
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_ho_3d(self):
""" Two particles with harmonic coupling in three dimensions """
......@@ -211,7 +215,8 @@ class ChebyshevSymplecticTest(unittest.TestCase):
vvparams = {'tstart': 0.0, 'tend': 1.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-6, 'pt': 1e-5, 'ch': 1e-6, 'vv': 1e-5}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_1d(self):
""" Two particles with LJ interaction in one dimension """
......@@ -226,7 +231,8 @@ class ChebyshevSymplecticTest(unittest.TestCase):
vvparams = {'tstart': 0.0, 'tend': 2.0, 'tstep': 0.01, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 1
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_1d_pbc(self):
""" Two particles with LJ interaction in one periodic dimension """
......@@ -242,7 +248,8 @@ class ChebyshevSymplecticTest(unittest.TestCase):
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': True}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 1
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_mplpqp_subs(self):
""" Two particles with LJ interaction in three dimensions """
......@@ -260,15 +267,15 @@ class ChebyshevSymplecticTest(unittest.TestCase):
atoms.set_momenta(atoms_aux.get_positions())
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(atoms, ffield, numeric=numeric)
mplp = MPLPQP
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': False}
'liouville': MPLPQP, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_mplpa_subs(self):
def test_lj_3d_mplpaq_subs(self):
""" Two particles with LJ interaction in three dimensions """
numeric = {'tool': 'subs'}
......@@ -284,15 +291,16 @@ class ChebyshevSymplecticTest(unittest.TestCase):
atoms.set_momenta(atoms_aux.get_positions())
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(atoms, ffield, numeric=numeric)
mplp = MPLPAQ
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': False}
'liouville': MPLPAQ, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
# MPLPAQ class has an accuracy problem with Newtonian
# self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_mplpa_lambdify(self):
def test_lj_3d_mplpaq_lambdify(self):
""" Two particles with LJ interaction in three dimensions """
numeric = {'tool': 'lambdify', 'modules': ['math', 'numpy']}
......@@ -308,15 +316,16 @@ class ChebyshevSymplecticTest(unittest.TestCase):
atoms.set_momenta(atoms_aux.get_positions())
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(atoms, ffield, numeric=numeric)
mplp = MPLPAQ
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': False}
'liouville': MPLPAQ, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
# MPLPAQ class has an accuracy problem with Newtonian
# self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_mplpa_theano(self):
def test_lj_3d_mplpaq_theano(self):
""" Two particles with LJ interaction in three dimensions """
numeric = {'tool': 'theano'}
......@@ -332,15 +341,16 @@ class ChebyshevSymplecticTest(unittest.TestCase):
atoms.set_momenta(atoms_aux.get_positions())
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(atoms, ffield, numeric=numeric)
mplp = MPLPAQ
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': False}
'liouville': MPLPAQ, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
# MPLPAQ class has an accuracy problem with Newtonian
# self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_mplpv_theano(self):
def test_lj_3d_mplpvq_theano(self):
""" Two particles with LJ interaction in three dimensions """
numeric = {'tool': 'theano'}
......@@ -356,15 +366,15 @@ class ChebyshevSymplecticTest(unittest.TestCase):
atoms.set_momenta(atoms_aux.get_positions())
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(atoms, ffield, numeric=numeric)
mplp = MPLPVQ
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': False}
'liouville': MPLPVQ, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_mplpr_theano(self):
def test_lj_3d_mplpdr_theano(self):
""" Two particles with LJ interaction in three dimensions """
numeric = {'tool': 'theano'}
......@@ -380,13 +390,13 @@ class ChebyshevSymplecticTest(unittest.TestCase):
atoms.set_momenta(atoms_aux.get_positions())
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(atoms, ffield, numeric=numeric)
mplp = MPLPDR
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': False}
'liouville': MPLPDR, 'pbc': False}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': False}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_pbc_theano(self):
""" Two particles with LJ interaction in three periodic dimensions """
......@@ -402,14 +412,14 @@ class ChebyshevSymplecticTest(unittest.TestCase):
}
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(Atoms(**atoms_dict), ffield, numeric=numeric)
mplp = MPLPDV
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': True}
'liouville': MPLPDV, 'pbc': True}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': True}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_pbc_subs(self):
""" Two particles with LJ interaction in three periodic dimensions """
......@@ -425,13 +435,13 @@ class ChebyshevSymplecticTest(unittest.TestCase):
}
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(Atoms(**atoms_dict), ffield, numeric=numeric)
mplp = MPLPDV
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': True}
'liouville': MPLPDV, 'pbc': True}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': True}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
def test_lj_3d_pbc_lambdify(self):
""" Two particles with LJ interaction in three periodic dimensions """
......@@ -447,13 +457,13 @@ class ChebyshevSymplecticTest(unittest.TestCase):
}
ffield = 'FFLennardJones'
syst = ManyAtomsSystem(Atoms(**atoms_dict), ffield, numeric=numeric)
mplp = MPLPDV
chparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'nterms': 4,
'liouville': mplp, 'pbc': True}
'liouville': MPLPDV, 'pbc': True}
vvparams = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.005, 'pbc': True}
atols = {'rt': 1e-2, 'pt': 1e-2, 'ch': 0.1, 'vv': 0.1}
dim = 3
self.compare(dim, syst, chparams, vvparams, atols)
self.compare(Chebyshev, dim, syst, chparams, vvparams, atols)
self.compare(Newtonian, dim, syst, chparams, vvparams, atols)
class TwoParticleXDSystemTest(unittest.TestCase):
......
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