def test_benzene_gradients_plain():
coords, species, vol_ratios = benzene_dimer[0]
ene, gradients = MBDGeom(coords).mbd_energy_species(
species, vol_ratios, 0.83, variant='plain', force=True
)
with MBDGeom(coords) as geom:
num_gradients = numerical_gradients(
geom, 'mbd_energy_species', species, vol_ratios, 0.83, variant='plain'
)
for i in range(len(coords)):
assert gradients[i] == approx(num_gradients[i], rel=1e-10, abs=1e-10)
def test_argon_crystal_gradients():
coords, lattice, k_grid, species, vol_ratios = argon_crystal
ene, gradients, latt_gradients = MBDGeom(
coords, lattice, k_grid
).mbd_energy_species(species, vol_ratios, 0.83, force=True)
with MBDGeom(coords, lattice, k_grid) as geom:
num_gradients = numerical_gradients(
geom, 'mbd_energy_species', species, vol_ratios, 0.83
)
for i in range(len(coords)):
assert gradients[i] == approx(num_gradients[i], rel=1e-10, abs=1e-10)
with MBDGeom(coords, lattice, k_grid) as geom:
num_latt_gradients = numerical_latt_gradients(
geom, 'mbd_energy_species', species, vol_ratios, 0.83
)
for i in range(3):
assert latt_gradients[i] == approx(num_latt_gradients[i], rel=1e-10, abs=1e-10)