class TestH2(unittest.TestCase):
def setUp(self):
# optimal parameters
self.opt_r = 0.69 # the two h are at +0.69 and -0.69
self.opt_sigma = 1.24
# molecule
self.mol = Molecule(atom='H 0 0 -0.69; H 0 0 0.69',
unit='bohr',
calculator='pyscf',
basis='sto-3g')
# wave function
self.wf = Orbital(self.mol,
kinetic='auto',
configs='single(2,2)',
use_jastrow=True)
# sampler
self.sampler = Metropolis(nwalkers=1000,
nstep=2000,
step_size=0.5,
ndim=self.wf.ndim,
nelec=self.wf.nelec,
init=self.mol.domain('normal'),
move={
'type': 'all-elec',
'proba': 'normal'
})
self.hmc_sampler = Hamiltonian(nwalkers=100,
nstep=200,
step_size=0.1,
ndim=self.wf.ndim,
nelec=self.wf.nelec,
init=self.mol.domain('normal'))
# optimizer
self.opt = optim.Adam(self.wf.parameters(), lr=0.01)
# solver
self.solver = SolverOrbital(wf=self.wf,
sampler=self.sampler,
optimizer=self.opt)
# ground state energy
self.ground_state_energy = -1.16
# ground state pos
self.ground_state_pos = 0.69
def test_single_point(self):
self.solver.wf.ao.atom_coords[0, 2] = -self.ground_state_pos
self.solver.wf.ao.atom_coords[1, 2] = self.ground_state_pos
self.solver.sampler = self.sampler
# sample and compute observables
_, e, v = self.solver.single_point()
print('Energy :', e)
print('Variance :', v)
# assert(e>self.ground_state_energy and e<-1.)
assert (e > 2 * self.ground_state_energy and e < 0.)
assert (v > 0 and v < 5.)
def test_single_point_hmc(self):
self.solver.wf.ao.atom_coords[0, 2] = -self.ground_state_pos
self.solver.wf.ao.atom_coords[1, 2] = self.ground_state_pos
self.solver.sampler = self.hmc_sampler
# sample and compute observables
_, e, v = self.solver.single_point()
print('Energy :', e)
print('Variance :', v)
# assert(e>self.ground_state_energy and e<-1.)
assert (e > 2 * self.ground_state_energy and e < 0.)
assert (v > 0 and v < 5.)
def test_geo_opt(self):
self.solver.wf.ao.atom_coords[0, 2].data = torch.tensor(-0.37)
self.solver.wf.ao.atom_coords[1, 2].data = torch.tensor(0.37)
self.solver.configure(task='geo_opt')
self.solver.observable(['local_energy', 'atomic_distances'])
self.solver.run(50, loss='energy')
# load the best model
best_model = torch.load('model.pth')
self.solver.wf.load_state_dict(best_model['model_state_dict'])
self.solver.wf.eval()
# sample and compute variables
_, e, v = self.solver.single_point()
e = e.data.numpy()
v = v.data.numpy()
# it might be too much to assert with the ground state energy
assert (e > 2 * self.ground_state_energy and e < 0.)
assert (v > 0 and v < 2.)
# define the molecule
mol = Molecule(atom='water.xyz', basis_type='sto', basis='sz')
# define the wave function
wf = Orbital(mol)
#sampler
sampler = Metropolis(nwalkers=100,
nstep=1000,
step_size=0.5,
ndim=wf.ndim,
nelec=wf.nelec,
move='one')
# optimizer
opt = Adam(wf.parameters(), lr=0.01)
# solver
solver = SolverOrbital(wf=wf, sampler=sampler, optimizer=opt)
pos = Variable(torch.rand(100, mol.nelec * 3))
pos.requires_grad = True
solver.single_point(pos=pos)
# plot the molecule
#plot_molecule(solver)
# optimize the geometry
# solver.configure(task='geo_opt')
# solver.observable(['local_energy','atomic_distances'])
# solver.run(5,loss='energy')