def test_VCI4(inpdata):
if inpdata is None:
return 'VCI quadruples'
VSCF = vib.VSCF2D(inpdata.v1, inpdata.v2)
VSCF.solve_singles()
VCI = vib.VCI(VSCF.get_groundstate_wfn(), inpdata.v1, inpdata.v2)
VCI.generate_states(4)
VCI.solve()
d = np.abs(VCI.energies - inpdata.vci4).mean()
return d < 1
def test_VCI4_int(inpdata):
if inpdata is None:
return 'VCI quadruples intensities'
VSCF = vib.VSCF2D(inpdata.v1, inpdata.v2)
VSCF.solve_singles()
VCI = vib.VCI(VSCF.get_groundstate_wfn(), inpdata.v1, inpdata.v2)
VCI.generate_states(4)
VCI.solve()
VCI.calculate_intensities(inpdata.dm1, inpdata.dm2)
d = np.abs(VCI.intensities - inpdata.vci4_int).mean()
return d < 1
def test_VSCF_singles(inpdata):
if inpdata is None:
return 'VSCF gs + singles'
VSCF = vib.VSCF2D(inpdata.v1, inpdata.v2)
VSCF.solve_singles()
# diffrerence between the reference VSCF energies (ground state and singles)
# and currect energies
d = np.abs(np.array(VSCF.energies) - inpdata.vscf_singles_energies).mean()
# test passed if the mean absolute error is below 1cm-1
return d < 1
# Read in anharmonic 1-mode dipole moments
dm1 = vib.Dipole(grid)
dm1.read_np(os.path.join('potentials', 'Dm1_g16.npy'))
# Read in anharmonic 2-mode potentials
v2 = vib.Potential(grid, order=2)
v2.read_np(os.path.join('potentials', 'V2_g16.npy'))
# Read in anharmonic 2-mode dipole moments
dm2 = vib.Dipole(grid, order=2)
dm2.read_np(os.path.join('potentials', 'Dm2_g16.npy'))
# Run VSCF calculations for these potentials
# Here we solve only for the vibrational ground state
VSCF = vib.VSCF2D(v1, v2)
VSCF.solve()
# Now run VCI calculations using the VSCF wavefunction
VCI = vib.VCI(VSCF.get_groundstate_wfn(), v1, v2)
VCI.generate_states_nmax(4, 4) # VCI-3
VCI.solve()
VCI.calculate_IR(dm1, dm2) # calculate intensities
VCI.print_results(maxfreq=10000, which=3)
VCI.print_contributions(maxfreq=10000, which=2)