def check_uhf_hf(return_value):
ref = -55.566057523877
nre = 7.580905897627
assert compare_values(ref, qcdb.get_variable('HF TOTAL ENERGY'), 5, 'scf')
assert compare_values(nre, qcdb.get_variable('NUCLEAR REPULSION ENERGY'),
5, 'nre')
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_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_tu1_symmetry():
"""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', 'memory': '600 mb'})
qcdb.energy('gms-hf')
print(qcdb.print_variables())
print(qcdb.get_variable('THE POINT GROUP OF THE MOLECULE'))
# assert compare_values(_ref_h2o_pk_rhf, qcdb.get_variable('THE POINT GROUP OF THE MOLECULE'), 6, sys._getframe().f_code.co_name)
assert compare_values(_ref_h2o_pk_rhf,
qcdb.get_variable('HF TOTAL ENERGY'), 6,
sys._getframe().f_code.co_name)
assert 0
def test_6b():
h2 = system1()
refene = test6_ene
tnm = sys._getframe().f_code.co_name + " [6] MP2/cc-pV[TQ]Z Optimized R"
assert compare_values(0.529177208590000 * a2a,
h2.nuclear_repulsion_energy(), 9,
"Nuclear repulsion energy")
ene, jrec = qcdb.optking('c4-MP2/cc-pV[TQ]Z', return_wfn=True, molecule=h2)
assert compare_values(refene, ene, 6, tnm)
assert compare_values(refene, jrec['qcvars']['CURRENT ENERGY'].data, 4,
tnm)
assert compare_values(refene, qcdb.get_variable('CURRENT ENERGY'), 4, tnm)
assert compare_values(
0.0,
np.sqrt(np.mean(np.square(jrec['qcvars']['CURRENT GRADIENT'].data))),
4, tnm)
assert compare_values(
0.0,
np.sqrt(np.mean(np.square(qcdb.get_variable('CURRENT GRADIENT')))), 4,
tnm)
assert compare_values(test6_R, h2.R, 4, tnm)
#print(jrec['provenance'])
tnm = sys._getframe().f_code.co_name + " [7] CI2/cc-pV[DT]Z Optimized R"
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_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 check_mp2(return_value, is_df):
if is_df:
ref = -76.026760737428
one = -123.137568018334
two = 37.923473040741
mp2_total = -76.230777733733
scs_mp2_total = -76.226922314540
else:
ref = -76.026760737428
one = -123.137568018334
two = 37.923473040741
mp2_total = -76.230777733733
scs_mp2_total = -76.226922314540
assert compare_values(ref, qcdb.get_variable('Total SCF energy'), 5,
'scf total')
assert compare_values(one, qcdb.get_variable('One-electron energy'), 5,
'one electron scf energy')
assert compare_values(two, qcdb.get_variable('Two-electron energy'), 5,
'two electron scf energy')
assert compare_values(mp2_total, qcdb.get_variable('Total MP2 energy'), 5,
'mp2 energy')
assert compare_values(scs_mp2_total,
qcdb.get_variable('Total SCS-MP2 energy'), 5,
'scs-mp2 energy')
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
tnm = sys._getframe().f_code.co_name
assert compare_values(scftot, qcdb.get_variable('scf total energy'), 6,
tnm + ' SCF')
assert compare_values(mp2corl, qcdb.get_variable('mp2 correlation energy'),
6, tnm + ' MP2 corl')
assert compare_values(mp2tot, qcdb.get_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
tnm = sys._getframe().f_code.co_name
assert compare_values(scftot, qcdb.get_variable('scf total energy'), 6,
tnm + ' SCF')
assert compare_values(scorl, qcdb.get_variable('mp2 singles energy'), 6,
tnm + ' MP2 singles')
# non printed assert compare_values(oscorl, qcdb.get_variable('mp2 opposite-spin correlation energy'), 6, tnm + ' MP2 OS corl')
# not printed assert compare_values(sscorl, qcdb.get_variable('mp2 same-spin correlation energy'), 6, tnm + ' MP2 SS corl')
assert compare_values(mp2corl, qcdb.get_variable('mp2 correlation energy'),
6, tnm + ' MP2 corl')
assert compare_values(mp2corl - scorl,
qcdb.get_variable('mp2 doubles energy'), 6,
tnm + ' MP2 corl')
assert compare_values(mp2tot, qcdb.get_variable('mp2 total energy'), 6,
tnm + ' MP2')
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.get_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.get_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.get_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 ['QCDB',
'Psi4'] == [d['creator'] for d in jrec['provenance']], "[1a] prov"
print(jrec['provenance'])
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.get_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.get_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.get_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 check_dft(return_value, is_df):
if is_df:
ref = -75.234018772521
else:
ref = -74.964662543238
assert compare_values(ref, qcdb.get_variable('DFT TOTAL ENERGY'), 5, 'DFT total') #TEST
assert compare_values(ref, qcdb.get_variable('HF TOTAL ENERGY'), 5, 'SCF total') #TEST
def check_tce_mp2(return_value):
hf = -75.645085110552
mp2_tot = -75.934995820774219
mp2_corl = -0.289910710222209
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5, 'hf ref')
assert compare_values(mp2_tot, qcdb.get_variable('MBPT(2) TOTAL ENERGY'), 5, 'mbpt(2) tot')
assert compare_values(mp2_corl, qcdb.get_variable('MBPT(2) CORRELATION ENERGY'), 5, 'mbpt(2) corl')
def check_rhf(return_value, is_df):
if is_df:
ref = -76.010496306999
nre = 9.187334240165
else:
ref = -76.010738270124
nre = 9.347020370478
assert compare_values(ref, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(nre, qcdb.get_variable('NUCLEAR REPULSION ENERGY'),
5, 'nre')
def check_tce_mp3(return_value):
hf = -75.645085110552
mp2_tot = -75.934995820774219
mp2_corl = -0.289910710222209
mp3_tot = -75.924895885924158
mp3_corl = 0.010099934850061
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5, 'hf ref')
assert compare_values(mp2_tot, qcdb.get_variable('MBPT(2) TOTAL ENERGY'), 5, 'mbpt(2) tot')
assert compare_values(mp2_corl, qcdb.get_variable('MBPT(2) CORRELATION ENERGY'), 5, 'mbpt(2) corl')
assert compare_values(mp3_tot, qcdb.get_variable('MBPT(3) TOTAL ENERGY'), 5, 'mp3 tot')
assert compare_values(mp3_corl, qcdb.get_variable('MBPT(3) CORRELATION ENERGY'), 5, 'mp3 corl')
def check_cisdtq(return_value):
hf = -74.506112017320
cisdtq_tot = -74.788955327897597
cisdtq_corl = -0.282843310578009
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(cisdtq_tot, qcdb.get_variable('CISDTQ TOTAL ENERGY'),
5, 'cisdtq tot')
assert compare_values(cisdtq_corl,
qcdb.get_variable('CISDTQ CORRELATION ENERGY'), 5,
'cisdtq corl')
def check_lccsd(return_value):
hf = -74.506112017705
lccsd_tot = -75.013554624840296
lccsd_corl = -0.050891562718781
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(lccsd_tot, qcdb.get_variable('LCCSD TOTAL ENERGY'),
5, 'lccd tot')
assert compare_values(lccsd_corl,
qcdb.get_variable('LCCSD CORRELATION ENERGY'), 5,
'lccd corl')
def tce_uccsd(return_value):
hf = -74.656470840577
ccsd_tot = -74.695659393231864
ccsd_corl = -0.039188552654924
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(ccsd_tot, qcdb.get_variable('CCSD TOTAL ENERGY'), 5,
'ccsd tot')
assert compare_values(ccsd_corl, qcdb.get_variable('CCSD CORRELATION'), 5,
'ccsd corl')
def tce_ccd(return_value):
hf = -74.506112017705
ccd_tot = -74.789850325141188
ccd_corl = -0.283738307435901
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(ccd_tot, qcdb.get_variable('CCD TOTAL ENERGY'), 5,
'ccsd tot')
assert compare_values(ccd_corl, qcdb.get_variable('CCD CORRELATION'), 5,
'ccsd corl')
def check_lccd(return_value):
hf = -74.506112017705
lccd_tot = -75.012682861990669
lccd_corl = -0.049777455819604
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(lccd_tot, qcdb.get_variable('LCCD TOTAL ENERGY'), 5,
'lccd tot')
assert compare_values(lccd_corl,
qcdb.get_variable('LCCD CORRELATION ENERGY'), 5,
'lccd corl')
def check_cisdt(return_value):
hf = -74.506112017320
cisdt_tot = -74.746791001337797
cisdt_corl = -0.240678984018215
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(cisdt_tot, qcdb.get_variable('CISDT TOTAL ENERGY'),
5, 'cisdt tot')
assert compare_values(cisdt_corl,
qcdb.get_variable('CISDT CORRELATION ENERGY'), 5,
'cisdt 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.get_variable('HF TOTAL ENERGY'), 5, 'scf total')
assert compare_values(mp2_tot, qcdb.get_variable('MP2 TOTAL ENERGY'), 5, 'mp2 energy')
def check_cisd(return_value):
hf = -74.506112017320
cisd_tot = -74.746025986067849
cisd_corl = -0.239913968748276
assert compare_values(hf, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(cisd_tot, qcdb.get_variable('CISD TOTAL ENERGY'), 5,
'cisd tot')
assert compare_values(cisd_corl,
qcdb.get_variable('CISD CORRELATION ENERGY'), 5,
'cisd corl')
def check_uhf_mp2(return_value, is_5050):
ref = -55.566057523877
mp2_tot = -55.711202243414
mp2_corl = -0.145144719537
scs_tot = -55.712082715312
scs_corl = -0.146025191435
mp2os = -0.112665713372
mp2ss = -0.032479006165
a5050corl = 0.5 * (mp2os + mp2ss)
a5050tot = a5050corl + ref
assert compare_values(ref, qcdb.get_variable('HF TOTAL ENERGY'), 5, 'scf')
assert compare_values(mp2_tot, qcdb.get_variable('MP2 TOTAL ENERGY'), 5,
'mp2 tot')
assert compare_values(mp2_corl,
qcdb.get_variable('MP2 CORRELATION ENERGY'), 5,
'mp2 corl')
assert compare_values(scs_tot, qcdb.get_variable('SCS-MP2 TOTAL ENERGY'),
5, 'scs mp2 tot')
assert compare_values(scs_corl,
qcdb.getvariable('SCS-MP2 CORRELATION ENERGY'), 5,
'scs mp2 corl')
assert compare_values(
mp2ss, qcdb.get_variable('MP2 SAME-SPIN CORRELATION ENERGY'), 5,
'mp2 ss')
assert compare_values(
mp2os, qcdb.get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 5,
'mp2 os')
if is_5050:
assert compare_values(
a5050corl, qcdb.get_variable('CUSTOM SCS-MP2 CORRELATION ENERGY'),
5, 'mp2 scscorl')
assert compare_values(a5050tot,
qcdb.get_variable('CUSTOM SCS-MP2 TOTAL ENERGY'),
5, 'mp2 scstot')
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.get_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.get_variable('CURRENT GRADIENT'), 6, lbl)
def check_ccsdtq(return_value, is_df):
if is_df:
ref = -76.010496307018
ccsdtq = -76.210368642101955
ccsdtq_corl = -0.199872335037341
else:
print("Does not match")
assert compare_values(ref, qcdb.get_variable('SCF TOTAL ENERGY'), 6,
'SCF') #TEST
assert compare_values(ccsdtq, qcdb.get_variable('CCSDTQ TOTAL ENERGY'), 6,
'CCSDTQ') #TEST
assert compare_values(ccsdtq_corl,
qcdb.get_variable('CCSDTQ CORRELATION ENERGY'), 6,
'CCSDTQ corl') #TEST
def check_dft(return_value, is_dft):
if is_dft:
dft_ref = -95.217126584667
nre = 9.187334240165
ccsdt_tot = -95.263267683066744
ccsdt_corl = -0.046141098399779
else:
dft_ref = -95.217126584667
ccsdt_tot = -95.263267683066744
ccsdt_corl = -0.046141098399779
nre = 9.187334240165
assert compare_values(dft_ref, qcdb.get_variable('DFT TOTAL ENERGY'), 5, 'dft ref')
assert compare_values(ccsdt_tot, qcdb.get_variable('CCSDT TOTAL ENERGY'), 5, 'ccsdt total')
assert compare_values(ccsdt_corl, qcdb.get_variable('CCSDT CORRELATION ENERGY'), 5, 'ccsdt corl')
assert compare_values(nre, qcdb.get_variable('NUCLEAR REPULSION ENERGY'), 'nre')
def check_ccsd_t_(return_value):
ref = -76.026760733967
nre = 9.187333574703
ccsdcorl = -0.213341251859034
ccsdtot = -76.240101985825859
assert compare_values(ref, qcdb.get_variable('HF TOTAL ENERGY'), 5,
'hf ref')
assert compare_values(ccsdcorl,
qcdb.get_variable('CCSD CORRELATION ENERGY'), 5,
'ccsd corl')
assert compare_values(ccsdtot, qcdb.get_variable('CCSD TOTAL ENERGY'), 5,
'ccsd total')
assert compare_values(nre, qcdb.get_variable('NUCLEAR REPULSION ENERGY'),
5, 'nre')
def test_5b():
system1()
lbl = "[5b] SCF/cc-pV[DTQ]Z, Cfour"
scf_dtqz, jrec = qcdb.hessian('c4-HF/cc-pV[DTQ]Z', return_wfn=True)
assert compare_arrays(ref_hess_scf_dtqz, scf_dtqz, 6, lbl)
assert compare_arrays(ref_hess_scf_dtqz,
qcdb.get_variable('CURRENT HESSIAN'), 6, lbl)
assert compare_arrays(ref_hess_scf_dtqz,
jrec['qcvars']['CURRENT HESSIAN'].data, 6, lbl)
assert compare_arrays(ref_grad_scf_dtqz,
jrec['qcvars']['CURRENT GRADIENT'].data, 6, lbl)
# assert compare_values(ref_e_scf_dtqz, jrec['qcvars']['CURRENT ENERGY'].data, 6, lbl)
assert compare_arrays(ref_grad_scf_dtqz,
qcdb.get_variable('CURRENT GRADIENT'), 6, lbl)