class TestAOderivativesADF(unittest.TestCase):
def setUp(self):
# define the molecule
path_hdf5 = PATH_TEST / 'hdf5/C_adf_dzp.hdf5'
self.mol = Molecule(load=path_hdf5)
# define the wave function
self.wf = Orbital(self.mol, include_all_mo=True)
# define the grid points
npts = 11
self.pos = torch.rand(npts, self.mol.nelec * 3)
self.pos = Variable(self.pos)
self.pos.requires_grad = True
def test_ao_deriv(self):
ao = self.wf.ao(self.pos)
dao = self.wf.ao(self.pos, derivative=1)
dao_grad = grad(
ao, self.pos, grad_outputs=torch.ones_like(ao))[0]
gradcheck(self.wf.ao, self.pos)
assert(torch.allclose(dao.sum(), dao_grad.sum()))
def test_ao_hess(self):
ao = self.wf.ao(self.pos)
d2ao = self.wf.ao(self.pos, derivative=2)
d2ao_grad = hess(ao, self.pos)
assert(torch.allclose(d2ao.sum(), d2ao_grad.sum()))
class TestInterpolate(unittest.TestCase):
def setUp(self):
# molecule
self.mol = Molecule(
atom='H 0 0 -0.69; H 0 0 0.69',
unit='bohr',
calculator='pyscf',
basis='dzp')
# wave function
self.wf = Orbital(self.mol, kinetic='jacobi',
configs='single(2,2)',
use_jastrow=True)
npts = 51
self.pos = torch.zeros(npts, 6)
self.pos[:, 2] = torch.linspace(-2, 2, npts)
def test_ao(self):
interp_ao = InterpolateAtomicOrbitals(self.wf)
inter = interp_ao(self.pos)
ref = self.wf.ao(self.pos)
delta = (inter - ref).abs().mean()
assert(delta < 0.1)
def test_mo_reg(self):
interp_mo = InterpolateMolecularOrbitals(self.wf)
inter = interp_mo(self.pos, method='reg')
ref = self.wf.mo(self.wf.mo_scf(self.wf.ao(self.pos)))
delta = (inter - ref).abs().mean()
assert(delta < 0.1)
def test_mo_irreg(self):
interp_mo = InterpolateMolecularOrbitals(self.wf)
inter = interp_mo(self.pos, method='irreg')
ref = self.wf.mo(self.wf.mo_scf(self.wf.ao(self.pos)))
delta = (inter - ref).abs().mean()
assert(delta < 0.1)
class TestAOderivativesPyscf(unittest.TestCase):
def setUp(self):
# define the molecule
at = 'C 0 0 0'
basis = 'dzp'
self.mol = Molecule(atom=at,
calculator='pyscf',
basis=basis,
unit='bohr')
self.m = gto.M(atom=at, basis=basis, unit='bohr')
# define the wave function
self.wf = Orbital(self.mol, include_all_mo=True)
# define the grid points
npts = 11
self.pos = torch.rand(npts, self.mol.nelec * 3)
self.pos = Variable(self.pos)
self.pos.requires_grad = True
def test_ao_deriv(self):
ao = self.wf.ao(self.pos)
dao = self.wf.ao(self.pos, derivative=1)
dao_grad = grad(
ao, self.pos, grad_outputs=torch.ones_like(ao))[0]
gradcheck(self.wf.ao, self.pos)
assert(torch.allclose(dao.sum(), dao_grad.sum()))
def test_ao_hess(self):
ao = self.wf.ao(self.pos)
d2ao = self.wf.ao(self.pos, derivative=2)
d2ao_grad = hess(ao, self.pos)
assert(torch.allclose(d2ao.sum(), d2ao_grad.sum()))
class TestMOvaluesADF(unittest.TestCase):
def setUp(self):
# define the molecule
path_hdf5 = (PATH_TEST / 'hdf5/C_adf_dzp.hdf5').absolute().as_posix()
self.mol = Molecule(load=path_hdf5)
# define the wave function
self.wf = Orbital(self.mol, include_all_mo=True)
# define the grid points
self.npts = 21
pts = get_pts(self.npts)
self.pos = 10 * torch.ones(self.npts**2, self.mol.nelec * 3)
self.pos[:, :3] = pts
self.pos = Variable(self.pos)
self.pos.requires_grad = True
def test_mo(self):
movals = self.wf.mo_scf(self.wf.ao(self.pos)).detach().numpy()
for iorb in range(self.mol.basis.nmo):
path_cube = PATH_TEST / f'cube/C_MO_%SCF_A%{iorb + 1}.cub'
fname = path_cube.absolute().as_posix()
adf_ref_data = np.array(read_cubefile(fname)).reshape(
self.npts, self.npts)**2
qmctorch_data = (movals[:, 0, iorb]).reshape(self.npts,
self.npts)**2
delta = np.abs(adf_ref_data - qmctorch_data)
if __PLOT__:
plt.subplot(1, 3, 1)
plt.imshow(adf_ref_data)
plt.subplot(1, 3, 2)
plt.imshow(qmctorch_data)
plt.subplot(1, 3, 3)
plt.imshow(delta)
plt.show()
# the 0,0 point is much larger due to num instabilities
delta = np.sort(delta.flatten())
delta = delta[:-1]
assert (delta.mean() < 1E-3)
class TestAOvaluesADF(unittest.TestCase):
def setUp(self):
# define the molecule
path_hdf5 = (PATH_TEST / 'hdf5/C_adf_dzp.hdf5').absolute().as_posix()
self.mol = Molecule(load=path_hdf5)
# define the wave function
self.wf = Orbital(self.mol, include_all_mo=True)
# define the grid points
self.npts = 21
pts = get_pts(self.npts)
self.pos = torch.zeros(self.npts**2, self.mol.nelec * 3)
self.pos[:, :3] = pts
self.pos = Variable(self.pos)
self.pos.requires_grad = True
def test_ao(self):
aovals = self.wf.ao(self.pos).detach().numpy()
for iorb in range(self.mol.basis.nao):
path_cube = PATH_TEST / f'cube/C_AO_%Basis%AO{iorb}.cub'
fname = path_cube.absolute().as_posix()
adf_ref_data = np.array(read_cubefile(fname)).reshape(
self.npts, self.npts)
qmctorch_data = (aovals[:, 0, iorb]).reshape(self.npts, self.npts)
delta = np.abs(adf_ref_data - qmctorch_data)
if __PLOT__:
plt.subplot(1, 3, 1)
plt.imshow(adf_ref_data)
plt.subplot(1, 3, 2)
plt.imshow(qmctorch_data)
plt.subplot(1, 3, 3)
plt.imshow(delta)
plt.show()
assert (delta.mean() < 1E-3)
class TestAOvaluesPyscf(unittest.TestCase):
def setUp(self):
# define the molecule
at = 'C 0 0 0'
basis = 'dzp'
self.mol = Molecule(atom=at,
calculator='pyscf',
basis=basis,
unit='bohr')
self.m = gto.M(atom=at, basis=basis, unit='bohr')
# define the wave function
self.wf = Orbital(self.mol)
self.pos = torch.zeros(100, self.mol.nelec * 3)
self.pos[:, 0] = torch.linspace(-5, 5, 100)
self.pos[:, 1] = torch.linspace(-5, 5, 100)
self.pos[:, 2] = torch.linspace(-5, 5, 100)
self.pos = Variable(self.pos)
self.pos.requires_grad = True
self.x = self.pos[:, 0].detach().numpy()
def test_ao(self):
nzlm = np.linalg.norm(self.m.cart2sph_coeff(), axis=1)
aovals = self.wf.ao(self.pos).detach().numpy() / nzlm
aovals_ref = self.m.eval_ao('GTOval_cart',
self.pos.detach().numpy()[:, :3])
for iorb in range(self.mol.basis.nao):
if __PLOT__:
plt.plot(self.x, aovals[:, 0, iorb])
plt.plot(self.x, aovals_ref[:, iorb])
plt.show()
assert np.allclose(aovals[:, 0, iorb], aovals_ref[:, iorb])
def test_ao_deriv(self):
nzlm = np.linalg.norm(self.m.cart2sph_coeff(), axis=1)
daovals = self.wf.ao(self.pos, derivative=1).detach().numpy() / nzlm
daovals_ref = self.m.eval_gto('GTOval_ip_cart',
self.pos.detach().numpy()[:, :3])
daovals_ref = daovals_ref.sum(0)
for iorb in range(self.mol.basis.nao):
if __PLOT__:
plt.plot(self.x, daovals[:, 0, iorb])
plt.plot(self.x, daovals_ref[:, iorb])
plt.show()
assert np.allclose(daovals[:, 0, iorb], daovals_ref[:, iorb])