def test_optrot():
psi4.core.clean()
# Set memory
psi4.set_memory('2 GB')
psi4.core.set_output_file('test_optrot_out.dat', False)
np.set_printoptions(precision=12, threshold=np.inf, linewidth=200, suppress=True)
# Set Psi4 options
mol = psi4.geometry("""
O -0.028962160801 -0.694396279686 -0.049338350190
O 0.028962160801 0.694396279686 -0.049338350190
H 0.350498145881 -0.910645626300 0.783035421467
H -0.350498145881 0.910645626300 0.783035421467
symmetry c1
""")
psi4.set_options({'basis': 'cc-pVDZ', 'scf_type': 'pk',
'freeze_core': 'false', 'e_convergence': 1e-10,
'd_convergence': 1e-10, 'save_jk': 'true'})
# Set for CCSD
E_conv = 1e-10
R_conv = 1e-10
maxiter = 40
compare_psi4 = False
# Set for LPNO
#local=True
local=False
pno_cut = 0.0
# Set for polarizability calculation
typ = 'polar'
omega_nm = 589.0
# Compute RHF energy with psi4
psi4.set_module_options('SCF', {'E_CONVERGENCE': 1e-10})
psi4.set_module_options('SCF', {'D_CONVERGENCE': 1e-10})
e_scf, wfn = psi4.energy('SCF', return_wfn=True)
print('SCF energy: {}\n'.format(e_scf))
print('Nuclear repulsion energy: {}\n'.format(mol.nuclear_repulsion_energy()))
# Create Helper_CCenergy object
optrot_lg = ccsd_lpno.do_linresp(wfn, omega_nm, mol, method='optrot', gauge='length', e_conv=E_conv, r_conv=R_conv, localize=local, pno_cut=pno_cut)
optrot_mvg = ccsd_lpno.do_linresp(wfn, omega_nm, mol, method='optrot', gauge='velocity', e_conv=E_conv, r_conv=R_conv, localize=local, pno_cut=pno_cut)
# Comaprison with Psi4
psi4.set_options({'e_convergence': 1e-10})
psi4.set_options({'r_convergence': 1e-10})
psi4.set_options({'omega': [589, 'nm'],
'gauge': 'both'})
psi4.properties('ccsd', properties=['rotation'], ref_wfn=wfn)
psi4.compare_values(optrot_lg, psi4.core.variable("CCSD SPECIFIC ROTATION (LEN) @ 589NM"), \
4, "CCSD SPECIFIC ROTATION (LENGTH GAUGE) 589 nm") #TEST
psi4.compare_values(optrot_mvg, psi4.core.variable("CCSD SPECIFIC ROTATION (MVG) @ 589NM"), \
4, "CCSD SPECIFIC ROTATION (MODIFIED VELOCITY GAUGE) 589 nm") #TEST
def test_polar():
i = 0
for cut in cutoffs:
pno_cut = cut
# Do the linear response calculation
polar = ccsd_lpno.do_linresp(wfn,
omega_nm,
mol,
method='polar',
localize=localize,
pert=pert,
pno_cut=pno_cut)
assert np.allclose(polar, polar_compare_list[i], atol=1e-4)
print("Polarizability = {}".format(polar))
i += 1
def test_or_mvg():
i = 0
for cut in cutoffs:
pno_cut = cut
# Do the linear response calculation
optrot_mvg = ccsd_lpno.do_linresp(wfn,
omega_nm,
mol,
method='optrot',
gauge='velocity',
localize=localize,
pert=pert,
pno_cut=pno_cut)
print("Optical rotation(MVG) = {}".format(optrot_mvg))
assert np.allclose(optrot_mvg, optrot_compare_list_mvg[i], atol=1e-4)
i += 1
print('SCF energy: {}\n'.format(e_scf))
print('Nuclear repulsion energy: {}\n'.format(
mol.nuclear_repulsion_energy()))
no_vir = wfn.nmo() - wfn.doccpi()[0] - wfn.frzcpi()[0]
# Set for LPNO
localize = True
#local=False
pert = 'mu'
pno_cut = cut
# Do the linear response calculation
optrot_lg = ccsd_lpno.do_linresp(wfn,
omega_nm,
mol,
method='optrot',
gauge='length',
localize=localize,
pert=pert,
pno_cut=pno_cut)
t0 = time.time()
#optrot_mvg = ccsd_lpno.do_linresp(wfn, omega_nm, mol, method='optrot', gauge='velocity', localize=localize, pert=pert, pno_cut=pno_cut, e_cut=1e-4)
t1 = time.time()
print("Total time: {}".format(t1 - t0))
optrot_lg_list['{}'.format(cut)] = optrot_lg
#optrot_mvg_list['{}'.format(cut)] = optrot_mvg
#optrot_data = {}
#optrot_data['LG'] = optrot_lg_list
#optrot_data['MVG'] = optrot_mvg_list
#with open("{}".format(args.j), "w") as write_file:
# json.dump(optrot_data, write_file, indent=4)
def test_polar():
psi4.core.clean()
# Set memory
psi4.set_memory('2 GB')
psi4.core.set_output_file('test_polar_out.dat', False)
np.set_printoptions(precision=12,
threshold=np.inf,
linewidth=200,
suppress=True)
# Set Psi4 options
mol = psi4.geometry("""
0 1
O
H 1 1.1
H 1 1.1 2 104
noreorient
symmetry c1
""")
psi4.set_options({
'basis': 'cc-pVDZ',
'scf_type': 'pk',
'freeze_core': 'false',
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'save_jk': 'true'
})
# Set for CCSD
E_conv = 1e-10
R_conv = 1e-10
maxiter = 40
compare_psi4 = False
# Set for LPNO
#local=True
local = False
pno_cut = 0.0
# Set for polarizability calculation
typ = 'polar'
omega_nm = 589.0
# Compute RHF energy with psi4
psi4.set_module_options('SCF', {'E_CONVERGENCE': 1e-10})
psi4.set_module_options('SCF', {'D_CONVERGENCE': 1e-10})
e_scf, wfn = psi4.energy('SCF', return_wfn=True)
print('SCF energy: {}\n'.format(e_scf))
print('Nuclear repulsion energy: {}\n'.format(
mol.nuclear_repulsion_energy()))
# Create Helper_CCenergy object
polarizability = ccsd_lpno.do_linresp(wfn,
omega_nm,
mol,
method='polar',
e_conv=E_conv,
r_conv=R_conv,
localize=local,
pno_cut=pno_cut)
# Comaprison with Psi4
psi4.set_options({'e_convergence': 1e-10})
psi4.set_options({'r_convergence': 1e-10})
psi4.set_options({'omega': [589, 'nm']})
psi4.properties('ccsd', properties=['polarizability'])
psi4.compare_values(
polarizability,
psi4.core.variable("CCSD DIPOLE POLARIZABILITY @ 589NM"), 6,
"CCSD Isotropic Dipole Polarizability @ 589 nm (Length Gauge)") #TEST