def test_9_mpwlyp1w(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "mpw91 vwn_5 0.12 lyp 0.88"
})
val = qcdb.energy("nwc-mpwlyp1w", molecule=h2o)
check_mpwlyp1w(val)
def test_sp_uhf_scf():
"""cfour/sp-uhf-scf/input.dat
UHF-SCF energy calculation
#global testing
"""
nh2 = qcdb.set_molecule("""
0 2
N
H 1 R
H 1 R 2 A
R=1.008
A=105.0
""")
qcdb.set_options({
#'cfour_CALC_level': 'HF',
'cfour_BASIS': 'qz2p',
'cfour_REFerence': 'UHF',
'cfour_occupation': [[3, 1, 1, 0], [3, 0, 1, 0]],
'cfour_SCF_CONV': 12
})
qcdb.energy('c4-hf')
ans = -55.5893469688
tnm = sys._getframe().f_code.co_name
assert compare_values(ans, qcdb.get_variable('scf total energy'), 6,
tnm + 'SCF') #TEST
assert compare_values(ans, qcdb.get_variable('current energy'), 6,
tnm + 'Current') #TEST
assert compare_values(ans, qcdb.get_variable('current reference energy'),
6, tnm + 'Current ref') #TEST
def test_1_eomccsd():
h2o = qcdb.set_molecule(
"""
O 0.000000000000 0.000000000000 -0.123909374404
H 0.000000000000 1.429936611037 0.983265845431
H 0.000000000000 -1.429936611037 0.983265845431
"""
)
qcdb.set_options(
{
"basis": "6-31g*",
"memory": "1500 mb",
"scf__e_convergence": 1.0e-10,
#'nwchem_memory' : '1500 mb',
#'nwchem_memory' : '[total, 1500, stack, 400, heap, 400, global, 700, mb]', #The way nwchem speak for memory may need to change
#'nwchem_stack_memory' : '400 mb',
#'nwchem_heap_memory' : '400 mb',
#'nwchem_global_memory' : '700 mb',
"nwchem_scf__thresh": 1.0e-10,
"nwchem_scf__tol2e": 1.0e-10,
"nwchem_scf__rhf": True,
"qc_module": "tce",
"nwchem_tce__ccsd": True,
"nwchem_tce__nroots": 12,
}
)
print("Testing EOM-CCSD...")
val = qcdb.energy("nwc-eom-ccsd")
check_eomccsd(val)
def test_tu1_rhf_b():
"""tu1-h2o-energy/input.dat
local testing
"""
# memory 600 mb
h2o = qcdb.Molecule("""
O
H 1 1.8
H 1 1.8 2 104.5
units au
""")
qcdb.set_options({
'scf_type': 'pk',
})
E, jrec = qcdb.energy('p4-hf/cc-pVDZ', molecule=h2o, return_wfn=True)
print(qcdb.print_variables(jrec['qcvars']))
assert compare_values(_ref_h2o_pk_rhf,
jrec['qcvars']['HF TOTAL ENERGY'].data, 6,
sys._getframe().f_code.co_name)
def test_sp_rhf_ccsd_ao(h2o):
"""cfour/sp-rhf-ccsd-ao/input.dat
#! single point CCSD/qz2p on water
"""
h2o = qcdb.set_molecule(h2o)
qcdb.set_options({
#'cfour_CALC_level': 'CCSD',
"cfour_BASIS": "qz2p",
"cfour_abcdtype": "aobasis",
"cfour_SCF_CONV": 12,
"cfour_CC_CONV": 12,
})
e, jrec = qcdb.energy("c4-ccsd", return_wfn=True, molecule=h2o)
scftot = -76.062748460117
mp2tot = -76.332940127333
ccsdcorl = -0.275705491773
ccsdtot = -76.338453951890
assert compare_values(scftot, qcdb.variable("scf total energy"), 6,
tnm() + "SCF")
assert compare_values(mp2tot, qcdb.variable("mp2 total energy"), 6,
tnm() + "MP2")
assert compare_values(ccsdcorl, qcdb.variable("ccsd correlation energy"),
6,
tnm() + "CCSD corl")
assert compare_values(ccsdtot, qcdb.variable("ccsd total energy"), 6,
tnm() + "CCSD")
def test_1_ccsd_t_():
h2o = qcdb.set_molecule(
"""
O 0.000000000000 0.000000000000 -0.065638538099
H 0.000000000000 -0.757480611647 0.520865616174
H 0.000000000000 0.757480611647 0.520865616174
"""
)
qcdb.set_options(
{
"basis": "cc-pvdz",
"nwchem_scf__rhf": True,
"nwchem_scf__thresh": 1.0e-12,
"nwchem_tce__dft": False,
#'nwchem_tce__ccsd': True,
"nwchem_tce__ccsd(t)": True,
"qc_module": "tce",
"nwchem_tce__thresh": 1.0e-12,
#'nwchem_task_tce': 'energy'
}
)
print(" Testing ccsd...")
val = qcdb.energy("nwc-ccsd(t)")
check_ccsd_t_(val)
def test_2_conv_mp2(h2o):
qcdb.set_molecule(h2o)
qcdb.set_options({'basis': 'cc-pvdz', 'psi4_mp2_type': 'conv'})
print(' Testing mp2 (conv) ...')
val = qcdb.energy('mp2')
check_mp2(val, is_df=False)
def test_4_bp91(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "becke88 perdew91"
})
val = qcdb.energy("nwc-bp91", molecule=h2o)
check_bp91(val)
def test_grad():
h2o = qcdb.set_molecule(
"""
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.93042809 -1.10715266
H 0.00000000 -1.93042809 -1.10715266
units au"""
)
qcdb.set_options(
{
"basis": "sto-3g",
"scf__e_convergence": 1e-6,
#'nwchem_driver__tight': True
}
)
val = qcdb.gradient("nwc-scf")
scf = -74.888142460799
grads = np.array(
[[0.000000, 0.000000, 0.058550], [0.000000, 0.140065, -0.029275], [0.000000, -0.140065, -0.029275]]
)
assert compare_values(scf, qcdb.variable("HF TOTAL ENERGY"), 5, "scf")
assert compare_arrays(grads, qcdb.variable("CURRENT GRADIENT"), 5, "scf grad")
def test_15_b97_1(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "becke97gga1 hfexch"
})
val = qcdb.energy("nwc-b97-1", molecule=h2o)
check_b97_1(val)
def test_1_pw91(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "xperdew91 perdew91"
})
val = qcdb.energy("nwc-pw91", molecule=h2o)
check_pw91(val)
def test_12_b2plyp(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "hfexch 0.53 becke88 0.47 lyp 0.73"
})
val = qcdb.energy("nwc-b2plyp", molecule=h2o)
check_b2plyp(val)
def test_11_b1pw91(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "hfexch 0.25 becke88 0.75 perdew91"
})
val = qcdb.energy("nwc-b1pw91", molecule=h2o)
check_b1pw91(val)
def test_10_b1lyp(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "hfexch 0.25 becke88 0.75 lyp",
})
val = qcdb.energy("nwc-b1lyp", molecule=h2o)
check_b1lyp(val)
def test_sp_ccsd_uhf_fc(method, keywords, nh2):
"""cfour/sp-uhf-ccsd/input.dat
#! single-point CCSD/qz2p on NH2
"""
nh2 = qcdb.set_molecule(nh2)
qcdb.set_options(keywords)
e = qcdb.energy(method, molecule=nh2)
scf_tot = -55.5893469688
mp2_tot = -55.760531091893
ccsd_tot = -55.777664191533
mp2_corl = mp2_tot - scf_tot
ccsd_corl = ccsd_tot - scf_tot
atol = 1.e-6
# cc terms
assert compare_values(ccsd_tot, e, tnm() + ' Returned', atol=atol)
assert compare_values(ccsd_tot, qcdb.variable('current energy'), tnm() + ' Current', atol=atol)
assert compare_values(ccsd_tot, qcdb.variable('ccsd total energy'), tnm() + ' CCSD', atol=atol)
assert compare_values(ccsd_corl, qcdb.variable('current correlation energy'), tnm() + ' CCSD', atol=atol)
assert compare_values(ccsd_corl, qcdb.variable('ccsd correlation energy'), tnm() + ' CCSD', atol=atol)
# mp2 terms (not printed for nwc tce)
if not (method.startswith('nwc') and keywords.get('qc_module', 'nein').lower() == 'tce'):
assert compare_values(mp2_tot, qcdb.variable('mp2 total energy'), tnm() + ' MP2', atol=atol)
assert compare_values(mp2_corl, qcdb.variable('mp2 correlation energy'), tnm() + ' MP2', atol=atol)
# hf terms
assert compare_values(scf_tot, qcdb.variable('hf total energy'), tnm() + ' SCF', atol=atol)
assert compare_values(scf_tot, qcdb.variable('scf total energy'), tnm() + ' SCF', atol=atol)
def test_sp_uhf_ccsd(nh2):
"""cfour/sp-uhf-ccsd/input.dat
#! single-point CCSD/qz2p on NH2
"""
nh2 = qcdb.set_molecule(nh2)
qcdb.set_options({
#'cfour_CALC_level': 'CCSD',
'cfour_BASIS': 'qz2p',
'cfour_REFerence': 'UHF',
'cfour_occupation': [[3, 1, 1, 0], [3, 0, 1, 0]],
'cfour_SCF_CONV': 12,
'cfour_CC_CONV': 12,
})
qcdb.energy('c4-ccsd', molecule=nh2)
scftot = -55.5893469688
mp2tot = -55.784877360093
ccsdcorl = -0.213298055172
tnm = sys._getframe().f_code.co_name
assert compare_values(scftot, qcdb.get_variable('scf total energy'), 6,
tnm + 'SCF')
assert compare_values(mp2tot, qcdb.get_variable('mp2 total energy'), 6,
tnm + 'MP2')
assert compare_values(ccsdcorl,
qcdb.get_variable('ccsd correlation energy'), 6,
tnm + 'CCSD')
def test_simple_ghost(qcp):
dimer = qcdb.set_molecule(
f"""
He
--
Ne 1 R
"""
)
dimer.R = 2.5
monomer = dimer.extract_fragments(1, 2)
qcdb.set_options(
{
"basis": "aug-cc-pVDZ",
"freeze_core": True,
"scf_type": "conv", # longstanding "pk"
"d_convergence": 8,
}
)
ene, wfn = qcdb.energy(qcp + "hf", return_wfn=True, molecule=monomer)
pprint.pprint(wfn, width=200)
atol = 1.0e-6
assert compare_values(0.0, qcdb.variable("nuclear repulsion energy"), atol=atol, label="nre")
assert compare_values(0.0, wfn["properties"]["nuclear_repulsion_energy"], atol=atol, label="nre")
assert compare(32, wfn["properties"]["calcinfo_nbasis"], label="nbas")
assert compare(32, wfn["properties"]["calcinfo_nmo"], label="nmo")
assert compare_values(-2.8557143339397539, ene, atol=atol, label="ene")
def test_sp_rhf_ccsd_ao(h2o):
"""cfour/sp-rhf-ccsd-ao/input.dat
#! single point CCSD/qz2p on water
"""
h2o = qcdb.set_molecule(h2o)
qcdb.set_options({
#'cfour_CALC_level': 'CCSD',
'cfour_BASIS': 'qz2p',
'cfour_abcdtype': 'aobasis',
'cfour_SCF_CONV': 12,
'cfour_CC_CONV': 12
})
e, jrec = qcdb.energy('c4-ccsd', return_wfn=True, molecule=h2o)
scftot = -76.062748460117
mp2tot = -76.332940127333
ccsdcorl = -0.275705491773
ccsdtot = -76.338453951890
tnm = sys._getframe().f_code.co_name
assert compare_values(scftot, qcdb.get_variable('scf total energy'), 6,
tnm + 'SCF')
assert compare_values(mp2tot, qcdb.get_variable('mp2 total energy'), 6,
tnm + 'MP2')
assert compare_values(ccsdcorl,
qcdb.get_variable('ccsd correlation energy'), 6,
tnm + 'CCSD corl')
assert compare_values(ccsdtot, qcdb.get_variable('ccsd total energy'), 6,
tnm + 'CCSD')
def test_1_df_mp2(h2o):
qcdb.set_molecule(h2o)
qcdb.set_options({'basis': 'cc-pvdz'})
print(' Testing mp2 (df) ...')
val = qcdb.energy('mp2')
check_mp2(val, is_df=True)
def test_sp_rhf_mp2(h2o):
"""cfour/sp-rhf-mp2/input.dat
#! single-point MP2/qz2p on water
"""
h2o = qcdb.set_molecule(h2o)
qcdb.set_options({"cfour_BASIS": "qz2p", "d_convergence": 12})
e, jrec = qcdb.energy("c4-mp2", return_wfn=True, molecule=h2o)
scftot = -76.0627484601
mp2corl = -0.270191667216
mp2tot = -76.332940127333
assert compare_values(scftot, qcdb.variable("scf total energy"), 6,
tnm() + " SCF")
assert compare_values(mp2corl, qcdb.variable("mp2 correlation energy"), 6,
tnm() + " MP2 corl")
assert compare_values(mp2tot, qcdb.variable("mp2 total energy"), 6,
tnm() + " MP2")
assert compare_values(scftot, jrec["qcvars"]["HF TOTAL ENERGY"].data, 6,
tnm())
assert compare_values(mp2corl,
jrec["qcvars"]["MP2 CORRELATION ENERGY"].data, 6,
tnm())
assert compare_values(mp2tot, jrec["qcvars"]["CURRENT ENERGY"].data, 6,
tnm())
def test_tu1_rhf_a():
"""tu1-h2o-energy/input.dat
global testing
"""
h2o = qcdb.set_molecule("""
O
H 1 1.8
H 1 1.8 2 104.5
units au
""")
print(h2o)
print(qcdb.get_active_options().print_changed())
qcdb.set_options({
'basis': 'cc-pVDZ',
'scf_type': 'pk',
'memory': '600 mb'
})
qcdb.energy('p4-hf')
print(qcdb.print_variables())
assert compare_values(_ref_h2o_pk_rhf,
qcdb.get_variable('HF TOTAL ENERGY'), 6,
sys._getframe().f_code.co_name)
def test_sp_uhf_mp2(nh2):
nh2 = qcdb.set_molecule(nh2)
qcdb.set_options({
#'cfour_CALC_level': 'MP2',
"cfour_BASIS": "qz2p",
"cfour_REFerence": "UHF",
"cfour_occupation": [[3, 1, 1, 0], [3, 0, 1, 0]],
"cfour_SCF_CONV": 12,
})
qcdb.energy("c4-mp2", molecule=nh2)
assert compare_values(-55.5893469688, qcdb.variable("scf total energy"), 6,
tnm() + " SCF")
assert compare_values(-55.784877360093, qcdb.variable("mp2 total energy"),
6,
tnm() + " MP2")
assert compare_values(-0.195530391306,
qcdb.variable("mp2 correlation energy"), 6,
tnm() + " MP2 corl")
assert compare_values(-0.195530391306, qcdb.variable("mp2 doubles energy"),
6,
tnm() + " MP2 corl")
assert compare_values(0.0, qcdb.variable("mp2 singles energy"), 6,
tnm() + " MP2 corl")
assert compare_values(-0.0416164,
qcdb.variable("mp2 same-spin correlation energy"), 6,
tnm() + " MP2 SS corl")
assert compare_values(
-0.1539141, qcdb.variable("mp2 opposite-spin correlation energy"), 6,
tnm() + " MP2 OS corl")
def test_tu2_uhf():
"""tu2-ch2-energy/input.dat
#! Sample UHF/6-31G** CH2 computation
"""
ch2 = qcdb.set_molecule("""
0 3
C
H 1 R
H 1 R 2 A
R = 2.05
A = 133.93
units au
""")
qcdb.set_options({
'basis': '6-31G**',
'reference': ' uhf',
'puream': 'cart',
#'psi_scf_type': 'pk'})
'scf_type': 'pk'
})
E, jrec = qcdb.energy('p4-hf', return_wfn=True)
print(qcdb.print_variables())
assert compare_values(_ref_ch2_pk_uhf,
qcdb.get_variable('hf total energy'), 6,
sys._getframe().f_code.co_name)
def test_sp_rohf_mp2_sc(nh2):
nh2 = qcdb.set_molecule(nh2)
qcdb.set_options({
# cfour_CALC_level=MP2
"cfour_BASIS": "qz2p",
"cfour_REFerence": "ROHF",
"cfour_OCCUPATION": [[3, 1, 1, 0], [3, 0, 1, 0]],
"cfour_SCF_CONV": 12,
"cfour_CC_CONV": 12,
})
qcdb.energy("c4-mp2", molecule=nh2)
scftot = -55.5847372601
scorl = -0.002983751786
oscorl = -0.155770420921
sscorl = -0.041785354569
mp2corl = -0.200539527276
mp2tot = -55.785276787341
assert compare_values(scftot, qcdb.variable("scf total energy"), 6,
tnm() + " SCF")
assert compare_values(scorl, qcdb.variable("mp2 singles energy"), 6,
tnm() + " MP2 singles")
# non printed assert compare_values(oscorl, qcdb.variable('mp2 opposite-spin correlation energy'), 6, tnm() + ' MP2 OS corl')
# not printed assert compare_values(sscorl, qcdb.variable('mp2 same-spin correlation energy'), 6, tnm() + ' MP2 SS corl')
assert compare_values(mp2corl, qcdb.variable("mp2 correlation energy"), 6,
tnm() + " MP2 corl")
assert compare_values(mp2corl - scorl, qcdb.variable("mp2 doubles energy"),
6,
tnm() + " MP2 corl")
assert compare_values(mp2tot, qcdb.variable("mp2 total energy"), 6,
tnm() + " MP2")
def test_sp_uhf_ccsd(nh2):
"""cfour/sp-uhf-ccsd/input.dat
#! single-point CCSD/qz2p on NH2
"""
nh2 = qcdb.set_molecule(nh2)
qcdb.set_options({
#'cfour_CALC_level': 'CCSD',
"cfour_BASIS": "qz2p",
"cfour_REFerence": "UHF",
"cfour_occupation": [[3, 1, 1, 0], [3, 0, 1, 0]],
"cfour_SCF_CONV": 12,
"cfour_CC_CONV": 12,
})
qcdb.energy("c4-ccsd", molecule=nh2)
scftot = -55.5893469688
mp2tot = -55.784877360093
ccsdcorl = -0.213298055172
assert compare_values(scftot, qcdb.variable("scf total energy"), 6,
tnm() + "SCF")
assert compare_values(mp2tot, qcdb.variable("mp2 total energy"), 6,
tnm() + "MP2")
assert compare_values(ccsdcorl, qcdb.variable("ccsd correlation energy"),
6,
tnm() + "CCSD")
def test_1_df_mp2(h2o):
qcdb.set_molecule(h2o)
qcdb.set_options({"basis": "cc-pvdz"})
print(" Testing mp2 (df) ...")
val = qcdb.energy("mp2")
check_mp2(val, is_df=True)
def test_sp_rhf_scf_b():
"""cfour/sp-rhf-scf/input.dat
#! single-point HF/qz2p on water
"""
h2o = qcdb.set_molecule("""
O
H 1 R
H 1 R 2 A
R=0.958
A=104.5
""")
qcdb.set_options({
'cfour_calc_level': 'hf',
'cfour_basis': 'qz2p',
'cfour_scf_conv': 12
})
e, jrec = qcdb.energy('c4-cfour', return_wfn=True)
ans = -76.0627484601
tnm = sys._getframe().f_code.co_name
assert compare_values(ans, qcdb.get_variable('scf total energy'), 6,
tnm + ' SCF')
assert compare_values(ans, qcdb.get_variable('current energy'), 6,
tnm + ' SCF')
assert compare_values(ans, jrec['qcvars']['SCF TOTAL ENERGY'].data, 6, tnm)
assert compare_values(ans, jrec['qcvars']['CURRENT ENERGY'].data, 6, tnm)
def test_2_conv_mp2(h2o):
qcdb.set_molecule(h2o)
qcdb.set_options({"basis": "cc-pvdz", "psi4_mp2_type": "conv"})
print(" Testing mp2 (conv) ...")
val = qcdb.energy("mp2")
check_mp2(val, is_df=False)
def test_tu2_rohf():
"""tu2-ch2-energy/input.dat
#! Sample ROHF/6-31G** CH2 computation
"""
ch2 = qcdb.set_molecule("""
0 3
C
H 1 R
H 1 R 2 A
R = 2.05
A = 133.93
units au
""")
qcdb.set_options({
'basis': '6-31G**',
'reference': ' rohf',
'puream': 'cart',
#'psi_scf_type': 'pk'})
'scf_type': 'pk'
})
E, jrec = qcdb.energy('nwc-hf', return_wfn=True)
print(qcdb.print_variables())
assert compare_values(_ref_ch2_pk_rohf, qcdb.variable('hf total energy'),
6, tnm())
assert compare_values(_ref_ch2_pk_rohf, qcdb.variable('current energy'), 6,
tnm())
assert compare_values(_ref_ch2_pk_rohf, E, 6, tnm())
def test_8_mpwlyp1m(h2o):
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_dft__xc": "mpw91 0.95 hfexch 0.05 lyp"
})
val = qcdb.energy("nwc-mpwlyp1m", molecule=h2o)
check_mpwlyp1m(val)
