diverse changes in the pilot tests

classical/test_cheb_ho_2p_1d.py

@@ -2,7 +2,7 @@
 from chebyshev import Chebyshev
 from symplectic import Symplectic
 from systems import Harmonic, MPPS1D
-from mpliouville import MPLPQP
+from mpliouville import MPLPDV
 import matplotlib.pyplot as plt
 import sympy as sp
 import numpy as np
@@ -11,13 +11,15 @@ M = np.full(2, 2.0)
 r0 = 3.5
 kappa = sp.Rational(1, 2)
 syspar = {'symbols': ['0', '1'], 'q0': [[0], [1]], 'p0': [[1], [0]],
-          'masses': M}
+          'masses': M, 'numeric': {'tool': 'theano'}}
 ffpar = [{'class': 'FFHarmonic', 'pair': ((0,), (1,)),
           'params': {'distance': r0, 'kappa': kappa}}]
 syst = MPPS1D(ffpar, **syspar)
 
-params = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.05, 'nterms': 4, 'liouville': MPLPQP}
+params = {'tstart': 0.0, 'tend': 4.0, 'tstep': 0.001, 'nterms': 4, 'liouville': MPLPDV}
 prop = Chebyshev(syst=syst, **params)
+prop.dump()
+exit()
 prop.propagate()
 prop.analyse()
 (ti, qt, pt) = prop.get_trajectory()

classical/test_cheb_lj_2p_3d.py

@@ -2,7 +2,7 @@
 from chebyshev import Chebyshev
 from symplectic import Symplectic
 from systems import ManyAtomsSystem
-from mpliouville import MPLPVQ
+from mpliouville import MPLPNR
 import matplotlib.pyplot as plt
 import numpy as np
 from ase import Atoms
@@ -22,13 +22,13 @@ atoms_aux.set_positions(momenta)
 atoms.euler_rotate(phi=45, theta=30, psi=10)
 atoms_aux.euler_rotate(phi=45, theta=30, psi=10)
 atoms.set_momenta(atoms_aux.get_positions())
-# numeric = {'tool': 'lambdify', 'modules': ['math', 'numpy']}
-numeric = {'tool': 'theano'}
+numeric = {'tool': 'lambdify', 'modules': 'tensorflow'}
+# numeric = {'tool': 'theano'}
 # numeric = {'tool': 'subs'}
 syst = ManyAtomsSystem(atoms, 'FFLennardJones', numeric=numeric)
 
-params = {'tstart': 0.0, 'tend': 14.0, 'tstep': 0.005, 'nterms': 4,
-          'liouville': MPLPVQ, 'tqdm': True}
+params = {'tstart': 0.0, 'tend': 10.0, 'tstep': 0.001, 'nterms': 4,
+          'liouville': MPLPNR, 'tqdm': True}
 prop = Chebyshev(syst=syst, **params)
 print('propagation begins')
 prop.propagate()

classical/test_cheb_lj_2p_3d_pbc.py

@@ -15,14 +15,17 @@ cell = np.array([15, 15, 15])*argon_u.sigmaA
 positions = np.array([[1, 0, 0], [3, 0, 0]])*argon_u.sigmaA
 momenta = np.array([[0, 0, 0], [-1, 0, 0]])*argon_u.momentumA
 atoms = Atoms(symbols, cell=cell, pbc=pbc, positions=positions, momenta=momenta)
-numeric = {'tool': 'subs'}
-# numeric = {'tool': 'theano'}
+# numeric = {'tool': 'subs'}
+numeric = {'tool': 'theano'}
 # numeric = {'tool': 'lambdify', 'modules': ['math', 'numpy']}
 syst = ManyAtomsSystem(atoms, 'FFLennardJones', numeric=numeric)
 
 params = {'tstart': 0.0, 'tend': 14.0, 'tstep': 0.005, 'nterms': 4,
           'liouville': MPLPDV, 'tqdm': True, 'pbc': True}
-prop = Chebyshev(syst=syst, **params)
+prop = Chebyshev(syst=syst, restart=True, restart_file='restart.pkl', **params)
+# prop = Chebyshev(syst=syst, **params)
+# prop.dump('restart.pkl')
+# exit()
 print('propagation begins')
 prop.propagate()
 # prop.analyse()

classical/test_iln_2p_3d_dv.py

@@ -10,9 +10,9 @@ nterms = 3
 
 ffparams = [{'class': 'FFLennardJones', 'pair': ((0, 1, 2), (3, 4, 5))}]
 symbols = ['0x:z', '1x:z']
-masses = np.array([1, 1, 1, 1, 1, 1])
-qval = np.array([1, 2, 3, 1, 1, 1])
-pval = np.array([0, 0, 0, 1, 1, 1])
+masses = np.array([1, 1])
+qval = np.array([[1, 2, 3], [1, 1, 1]])
+pval = np.array([[0, 0, 0], [1, 1, 1]])
 pbc = np.array((True, True, True))
 cell = np.array((2, 2, 2))
 # numeric={'tool': 'theano'}