def test_2a():
system1()
lbl = "[2a] SCF/cc-pVDZ, Psi4, dertype=1"
scf_dz, jrec = qcdb.hessian("SCF/cc-pVDZ", return_wfn=True, hess_dertype=1)
print("HESS OUT")
print(scf_dz)
assert compare_arrays(ref_hess_scf_dz, scf_dz, 6, lbl)
assert compare_arrays(ref_hess_scf_dz, qcdb.variable("CURRENT HESSIAN"), 6,
lbl)
assert compare_arrays(ref_hess_scf_dz,
jrec["qcvars"]["CURRENT HESSIAN"].data, 6, lbl)
assert compare_arrays(ref_scf_dz, jrec["qcvars"]["CURRENT GRADIENT"].data,
6, lbl)
assert compare_arrays(ref_scf_dz, qcdb.variable("CURRENT GRADIENT"), 6,
lbl)
assert compare_values(ref_e_scf_dz, jrec["qcvars"]["CURRENT ENERGY"].data,
6, lbl)
assert compare_values(ref_e_scf_dz, qcdb.variable("CURRENT ENERGY"), 6,
lbl)
# assert compare_arrays(ref_hess_scf_dz, jrec['qcvars']['HF TOTAL HESSIAN'].data, 6, lbl)
# assert compare_arrays(ref_scf_dz, jrec['qcvars']['HF TOTAL GRADIENT'].data, 6, lbl)
assert compare_values(ref_e_scf_dz, jrec["qcvars"]["HF TOTAL ENERGY"].data,
6, lbl)
# assert compare_arrays(ref_hess_scf_dz, jrec['qcvars']['HF/CC-PVDZ TOTAL HESSIAN'].data, 6, lbl)
# assert compare_arrays(ref_scf_dz, jrec['qcvars']['HF/CC-PVDZ TOTAL GRADIENT'].data, 6, lbl)
# assert compare_values(ref_e_scf_dz, jrec['qcvars']['HF/CC-PVDZ TOTAL ENERGY'].data, 6, lbl)
# TODO provenance kill list
assert "Psi4" == jrec["provenance"]["creator"], "[1a] prov"
print(jrec["provenance"])
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_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 check_hf(return_value):
ref = -55.562683879400
nre = 7.680543797856
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5, "hf total")
assert compare_values(nre, qcdb.variable("NUCLEAR REPULSION ENERGY"), 5,
"nre")
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 check_uhf_hf(return_value):
ref = -55.566057523877
nre = 7.580905897627
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5, "scf")
assert compare_values(nre, qcdb.variable("NUCLEAR REPULSION ENERGY"), 5,
"nre")
def test_sp_uhf_scf(nh2):
"""cfour/sp-uhf-scf/input.dat
UHF-SCF energy calculation
#global testing
"""
nh2 = qcdb.set_molecule(nh2)
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
assert compare_values(ans, qcdb.variable("scf total energy"), 6,
tnm() + "SCF") # TEST
assert compare_values(ans, qcdb.variable("current energy"), 6,
tnm() + "Current") # TEST
assert compare_values(ans, qcdb.variable("current reference energy"), 6,
tnm() + "Current ref") # TEST
def test_2b():
system1()
lbl = "[2b] SCF/cc-pVDZ, Cfour, dertype=1"
scf_dz, jrec = qcdb.hessian("c4-SCF/cc-pVDZ",
return_wfn=True,
hess_dertype=1)
assert compare_arrays(ref_hess_scf_dz, scf_dz, 6, lbl)
assert compare_arrays(ref_hess_scf_dz, qcdb.variable("CURRENT HESSIAN"), 6,
lbl)
assert compare_arrays(ref_hess_scf_dz,
jrec["qcvars"]["CURRENT HESSIAN"].data, 6, lbl)
assert compare_arrays(ref_scf_dz, jrec["qcvars"]["CURRENT GRADIENT"].data,
6, lbl)
assert compare_arrays(ref_scf_dz, qcdb.variable("CURRENT GRADIENT"), 6,
lbl)
# assert compare_values(ref_e_scf_dz, jrec['qcvars']['CURRENT ENERGY'].data, 6, lbl)
# assert compare_values(ref_e_scf_dz, qcdb.variable('CURRENT ENERGY'), 6, lbl)
# assert compare_arrays(ref_hess_scf_dz, jrec['qcvars']['HF TOTAL HESSIAN'].data, 6, lbl)
# assert compare_arrays(ref_scf_dz, jrec['qcvars']['HF TOTAL GRADIENT'].data, 6, lbl)
assert compare_values(ref_e_scf_dz, jrec["qcvars"]["HF TOTAL ENERGY"].data,
6, lbl)
# assert compare_arrays(ref_hess_scf_dz, jrec['qcvars']['HF/CC-PVDZ TOTAL HESSIAN'].data, 6, lbl)
# assert compare_arrays(ref_scf_dz, jrec['qcvars']['HF/CC-PVDZ TOTAL GRADIENT'].data, 6, lbl)
# assert compare_values(ref_e_scf_dz, jrec['qcvars']['HF/CC-PVDZ TOTAL ENERGY'].data, 6, lbl)
assert "CFOUR" == jrec["provenance"]["creator"], "[1b] prov"
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_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_ccsd():
h2o = qcdb.set_molecule("""
O 0.000000000000 0.000000000000 0.22138519
H 0.000000000000 -1.43013023 -0.88554075
H 0.000000000000 1.43013023 -0.88554075
""")
qcdb.set_options({
"basis": "cc-pvdz",
"nwchem_scf__rhf": True,
"nwchem_scf__thresh": 1.0e-12,
"nwchem_tce__ccsd": True,
"qc_module": "tce",
"nwchem_tce__dipole": True,
"nwchem_tce__thresh": 1.0e-12,
})
print(" Testing ccsd...")
val = qcdb.energy("nwc-ccsd")
ref = -75.645078266314
ccsd_corl = -0.313405482575930
ccsd_tot = -75.958483748890202
# ccsd_dip_z = 2.1073264 # ATL
ccsd_dip = np.array([0.0000000, 0.000000, 1.1104046])
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(ccsd_corl, qcdb.variable("CCSD CORRELATION ENERGY"),
5, "ccsd corl")
assert compare_values(ccsd_tot, qcdb.variable("CCSD TOTAL ENERGY"), 5,
"ccsd total")
assert compare_values(ccsd_dip, qcdb.variable("CCSD DIPOLE"), 5,
"ccsd dipole")
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 check_lccd(return_value):
hf = -74.962663062066
lccd_tot = -75.013238394202133
lccd_corl = -0.050575332136568
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(lccd_tot, qcdb.variable("LCCD TOTAL ENERGY"), 5, "lccd tot")
assert compare_values(lccd_corl, qcdb.variable("LCCD CORRELATION ENERGY"), 5, "lccd corl")
def check_tce_mp2(return_value):
hf = -75.645085110552
mp2_tot = -75.934995820774219
mp2_corl = -0.289910710222209
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(mp2_tot, qcdb.variable("MP2 TOTAL ENERGY"), 5, "mbpt(2) tot")
assert compare_values(mp2_corl, qcdb.variable("MP2 CORRELATION ENERGY"), 5, "mbpt(2) corl")
def check_lccsd(return_value):
hf = -74.962663062066
lccsd_tot = -75.01355462478978
lccsd_corl = -0.050891562718417
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(lccsd_tot, qcdb.variable("LCCSD TOTAL ENERGY"), 5, "lccd tot")
assert compare_values(lccsd_corl, qcdb.variable("LCCSD CORRELATION ENERGY"), 5, "lccd corl")
def check_ccsd(return_value):
ref = -76.026760733967
ccsd_corl = -0.213341251859034
ccsd_tot = -76.240101985825859
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(ccsd_corl, qcdb.variable("CCSD CORRELATION ENERGY"),
5, "ccsd corl")
assert compare_values(ccsd_tot, qcdb.variable("CCSD TOTAL ENERGY"), 5,
"ccsd total")
def check_ccsdtq(return_value):
ref = -76.010496307079
nre = 9.187334240165
ccsdtq = -76.210368641377713
ccsdtq_corl = -0.199872334299139
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 6, "hf ref") # TEST
assert compare_values(nre, qcdb.variable("NUCLEAR REPULSION ENERGY"), 5, "nre")
assert compare_values(ccsdtq, qcdb.variable("CCSDTQ TOTAL ENERGY"), 6, "CCSDTQ") # TEST
assert compare_values(ccsdtq_corl, qcdb.variable("CCSDTQ CORRELATION ENERGY"), 6, "CCSDTQ corl") # TEST
def check_dipole(return_value):
dip_x = -0.0000000000
dip_y = -0.0000000000
dip_z = -2.2247923027
dip_grad = np.array([-0.0000000, -0.000000, -2.2247923027])
assert compare_values(dip_x, qcdb.variable("CURRENT DIPOLE X"), 5, "dip x")
assert compare_values(dip_y, qcdb.variable("CURRENT DIPOLE Y"), 5, "dip y")
assert compare_values(dip_z, qcdb.variable("CURRENT DIPOLE Z"), 5, "dip z")
assert compare_values(dip_grad, qcdb.variable("CURRENT DIPOLE GRADIENT"), 5, "dip array")
def check_qcisd(return_value):
hf = -74.962663062066
qcisd_tot = -75.012808319270690
qcisd_corl = -0.050145257149164
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(qcisd_tot, qcdb.variable("QCISD TOTAL ENERGY"), 5,
"qcisd tot")
assert compare_values(qcisd_corl,
qcdb.variable("QCISD CORRELATION ENERGY"), 5,
"qcisd corl")
def tce_uccsd(return_value):
hf = -74.656470840577
ccsd_tot = -74.695659393231864
ccsd_corl = -0.039188552654924
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(ccsd_tot, qcdb.variable("CCSD TOTAL ENERGY"), 5,
"ccsd tot")
assert compare_values(ccsd_corl, qcdb.variable("CCSD CORRELATION ENERGY"),
5, "ccsd corl")
def check_tce_mp3(return_value):
hf = -75.645085110552
mp2_tot = -75.934995820774219
mp2_corl = -0.289910710222209
mp3_tot = -75.924895885924158
mp3_corr = 0.010099934850061
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(mp2_tot, qcdb.variable("MP2 TOTAL ENERGY"), 5, "mbpt(2) tot")
assert compare_values(mp2_corl, qcdb.variable("MP2 CORRELATION ENERGY"), 5, "mbpt(2) corl")
assert compare_values(mp3_tot, qcdb.variable("MP3 TOTAL ENERGY"), 5, "mp3 tot")
assert compare_values(mp3_corr, qcdb.variable("MP3 CORRECTION ENERGY"), 5, "mp3 corr")
def test_1a(system1):
h2 = system1
refene = test1_ene
lbl = tnm() + " [1] SCF/cc-pVDZ Optimized R"
assert compare_values(0.529177208590000 * a2a, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy")
ene, jrec = qcdb.optking("SCF/cc-pVDZ", return_wfn=True, molecule=h2)
assert compare_values(refene, ene, 6, lbl)
assert compare_values(refene, jrec["qcvars"]["CURRENT ENERGY"].data, 4, lbl)
assert compare_values(refene, qcdb.variable("CURRENT ENERGY"), 4, lbl)
assert compare_values(0.0, np.sqrt(np.mean(np.square(jrec["qcvars"]["CURRENT GRADIENT"].data))), 4, lbl)
assert compare_values(0.0, np.sqrt(np.mean(np.square(qcdb.variable("CURRENT GRADIENT")))), 4, lbl)
assert compare_values(test1_R, h2.R, 4, lbl)
def check_ccsd_t_(return_value, is5050):
hf = -108.929838333552
nre = 25.929685200985
mp2_tot = -109.213451339803015
mp2_corl = -0.283613006250685
ccsd_corr = -0.292081644010763
ccsd_tot = -109.221919977563090
scs_ccsd_corl = -0.361897318565201
scs_ccsd_tot = -109.291735652117524
os = -0.227464720235995 * 1.27
ss = -0.064616923774767 * 1.13
# a5050_corl = 0.5*(ss + os)
# a5050_tot = a5050_corl + scs_ccsd_tot
t_corr = -0.009217759273267
ccsd_t_corl = ccsd_corr + t_corr
ccsd_t_tot = -109.231137736836359
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(nre, qcdb.variable("NUCLEAR REPULSION ENERGY"), 5,
"nre")
assert compare_values(mp2_tot, qcdb.variable("MP2 TOTAL ENERGY"), 5,
"mp2 tot")
assert compare_values(mp2_corl, qcdb.variable("MP2 CORRELATION ENERGY"), 5,
"mp2 corl")
assert compare_values(ccsd_tot, qcdb.variable("CCSD TOTAL ENERGY"), 5,
"ccsd tot")
assert compare_values(t_corr, qcdb.variable("(T) CORRECTION ENERGY"), 5,
"t corr")
assert compare_values(ccsd_t_tot, qcdb.variable("CCSD(T) TOTAL ENERGY"), 5,
"ccsd(t) tot")
assert compare_values(ccsd_t_corl,
qcdb.variable("CCSD(T) CORRELATION ENERGY"), 5,
"ccsd(t) corl")
def check_mp2(return_value, is5050):
ref = -76.026760737428
nre = 9.187334240165
mp2_tot = -76.230777733733
scs_mp2_tot = -76.226922314540
scs_corl = -0.200161577112
os = -0.152487590397 * (6 / 5)
ss = -0.051529405908 * (1 / 3)
a5050corl = 0.5 * (os + ss)
a5050tot = a5050corl + ref
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5,
"scf total")
assert compare_values(mp2_tot, qcdb.variable("MP2 TOTAL ENERGY"), 5,
"mp2 energy")
def tce_ccd(return_value):
hf = -74.962663062074
ccd_tot = -75.012515193677402
ccd_corl = -0.049852131603433
# x = 0.0000000
# y = 0.0000000
# z = -1.6930528
assert compare_values(hf, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(ccd_tot, qcdb.variable("CCD TOTAL ENERGY"), 5,
"ccsd tot")
assert compare_values(ccd_corl, qcdb.variable("CCD CORRELATION ENERGY"), 5,
"ccsd corl")
def test_6b():
system1()
lbl = "[6b] MP2/cc-pV[DT]Z, Cfour"
mp2_dtz, jrec = qcdb.hessian("c4-MP2/cc-pV[DT]Z", return_wfn=True)
assert compare_arrays(ref_hess_mp2_dtz, mp2_dtz, 6, lbl)
assert compare_arrays(ref_hess_mp2_dtz, qcdb.variable("CURRENT HESSIAN"),
6, lbl)
assert compare_arrays(ref_hess_mp2_dtz,
jrec["qcvars"]["CURRENT HESSIAN"].data, 6, lbl)
assert compare_arrays(ref_grad_mp2_dtz,
jrec["qcvars"]["CURRENT GRADIENT"].data, 6, lbl)
assert compare_arrays(ref_grad_mp2_dtz, qcdb.variable("CURRENT GRADIENT"),
6, lbl)
def check_hf(return_value):
ref = -76.026760737428
nre = 9.187334240165
grads = np.array([[0.000000, -0.000000, -0.015191],
[-0.000000, -0.010677, 0.007595],
[0.000000, 0.010677, 0.007595]])
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5, "hf ref")
assert compare_values(nre, qcdb.variable("NUCLEAR REPULSION ENERGY"), 5,
"nre")
pprint.pprint(grads)
pprint.pprint(qcdb.variable("CURRENT GRADIENT"))
assert compare_arrays(grads, qcdb.variable("CURRENT GRADIENT"), 5,
"hf grad")
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 check_dft(return_value, is_dft):
if is_dft:
ref = -75.312572965120
ccsdt_tot = -75.362578004794031
ccsdt_corl = -0.050005039673792
assert compare_values(ref, qcdb.variable("DFT TOTAL ENERGY"), 5, "dft ref")
else: # change values for non-dft
ref = -74.963048525888
ccsdt_tot = -75.012605624645104
ccsdt_corl = -0.049557089026546
nre = 9.187333574703
assert compare_values(ref, qcdb.variable("HF TOTAL ENERGY"), 5, "dft ref")
assert compare_values(ccsdt_tot, qcdb.variable("CCSDT TOTAL ENERGY"), 5, "ccsdt total")
assert compare_values(ccsdt_corl, qcdb.variable("CCSDT CORRELATION ENERGY"), 5, "ccsdt corl")
def check_ccsd_t_pr_br(return_value):
ccsd_tot = -76.240077811301250
ccsd_corl = -0.213269954065481
t_br_corr = -0.003139909173705
t_br_corl = -0.216409863239186
ccsd_t_br = -76.243217720474960
t_pr_corr = -0.003054718622142
t_pr_corl = -0.216324672687623
ccsd_t_pr = -76.243132529923390
assert compare_values(ccsd_tot, qcdb.variable("CCSD TOTAL ENERGY"), 5,
"ccsd total")
assert compare_values(ccsd_corl, qcdb.variable("CCSD CORRELATION ENERGY"),
5, "ccsd corl")
assert compare_values(t_br_corr,
qcdb.variable("T(CCSD) CORRECTION ENERGY"), 5,
"[t] corr")
assert compare_values(t_br_corl,
qcdb.variable("CCSD+T(CCSD) CORRELATION ENERGY"), 5,
"ccsd[t] corl")
assert compare_values(ccsd_t_br,
qcdb.variable("CCSD+T(CCSD) TOTAL ENERGY"), 5,
"ccsd[t] total")
assert compare_values(t_pr_corr, qcdb.variable("(T) CORRECTION ENERGY"), 5,
"(t) corr")
assert compare_values(t_pr_corl,
qcdb.variable("CCSD(T) CORRELATION ENERGY"), 5,
"ccsd(t) corl")
assert compare_values(ccsd_t_pr, qcdb.variable("CCSD(T) TOTAL ENERGY"), 5,
"ccsd(t) tot")