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 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)