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)