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_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_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_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_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_tu2(): """tu2-ch2-energy/input.dat #! Sample UHF/6-31G** CH2 computation """ ans2 = -38.9253416082900827 ch2 = qcdb.set_molecule(""" 0 3 C H 1 R H 1 R 2 A R = 1.075 A = 133.93 """) qcdb.set_options({'basis': '6-31G**', 'reference': ' uhf', 'puream': 'cart', #'psi_scf_type': 'pk'}) 'scf_type': 'pk'}) E, jrec = qcdb.energy ('scf', return_wfn=True) print(qcdb.print_variables()) assert compare_values(ans2, qcdb.variable('scf total energy'), 6, tnm())
def test_tu1a(): """tu1-h2o-energy/input.dat global testing """ # import qcdb # print('qcdb', qcdb.__file__) # print(dir(qcdb)) h2o = qcdb.set_molecule(""" O H 1 0.96 H 1 0.96 2 104.5 """) print(h2o) print(qcdb.get_active_options().print_changed()) qcdb.set_options({'basis': 'cc-pVDZ', 'memory': '600 mb'}) qcdb.energy('scf') print(qcdb.print_variables()) #assert compare_values(-76.0266327341067125, get_variable('SCF TOTAL ENERGY'), 6, sys._getframe().f_code.co_name) assert compare_values(-76.0266327341067125, qcdb.get_variable('SCF TOTAL ENERGY'), 6, sys._getframe().f_code.co_name)
def test_makefp_h2o_h2o(): """makefp_h2o/input.dat global testing """ h2o = qcdb.set_molecule(""" O H 1 1.8 H 1 1.8 2 104.5 units au """) qcdb.set_options({ 'basis': 'cc-pVDZ', 'memory': '600 mb', }) #'gamess_contrl__runtyp': 'makefp'}) E, jobrec = qcdb.energy('gms-makefp', return_wfn=True) #gamess') efppot = jobrec['extras']['fragment_potential'] mysteryvalue = len(jobrec['molecule']['symbols']) h2o_h2o = qcdb.set_molecule(""" O -2.47693896 1.68753624 0.00297498 H -2.47693896 2.44253635 -0.59192497 H -2.47693896 0.93253607 -0.59192497 O 0.99148941 0.37922010 0.00256592 H 0.99148941 1.13422012 -0.59233409 H 0.99148941 -0.37577990 -0.59233409 O -3.01032066 -1.88144445 -0.01070227 H -3.01032066 -1.12644446 -0.60560226 H -3.01032066 -2.63644457 -0.60560226 O 1.24186850 -2.66617513 -0.00931387 H 1.24186850 -1.91117513 -0.60421389 H 1.24186850 -3.42117500 -0.60421389 O 3.82095551 -1.43027246 -0.00164440 H 3.82095551 -0.67527246 -0.59654438 H 3.82095551 -2.18527246 -0.59654438 units au """) # print(h2o_h2o) print(qcdb.get_active_options().print_changed()) qcdb.set_options({'basis': 'cc-pVDZ', 'memory': '600 mb'}) #'gamess_contrl__coord': 'unique'}) # E, jobrec = qcdb.energy('gms-efp', return_wfn=True, efpfrag=efppot) #gamess') E, jobrec = qcdb.energy('gms-efp', return_wfn=True, efpfrag=efppot, number_of_atoms_in_frag_x=mysteryvalue) #gamess') print(qcdb.print_variables()) # assert compare_values(_ref_h2o_pk_rhf, qcdb.get_variable('HF TOTAL ENERGY'), 6, sys._getframe().f_code.co_name) assert 0
def test_tu1b(): """tu1-h2o-energy/input.dat local testing """ # memory 600 mb h2o = qcdb.Molecule(""" O H 1 0.96 H 1 0.96 2 104.5 """) E, jrec = qcdb.energy('scf/cc-pVDZ', molecule=h2o, return_wfn=True) print(qcdb.print_variables(jrec['qcvars'])) ans1 = -76.0266327341067125 assert compare_values(ans1, jrec['qcvars']['SCF TOTAL ENERGY'].data, 6, tnm())
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 """) E, jrec = qcdb.energy('nwc-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, tnm())
def test_makefp_h2o_nh3(): """makefp_h2o/input.dat global testing """ h2o = qcdb.set_molecule(""" O 6.3036714007 -2.4307101077 0.4363340550 H 6.7562107152 -1.6825574097 0.7808716709 H 6.8187921909 -3.1820001373 0.6675115850 units au """) qcdb.set_options({ 'basis': '6-31G*', 'memory': '600 mb', 'makefp__frag': 'water' }) E, jobrec = qcdb.energy('gms-makefp', return_wfn=True) efppot_h2o = jobrec['extras']['fragment_potential'] print(efppot_h2o) nh3 = qcdb.set_molecule(""" N -0.27418831 -0.27579930 2.13535595 H -0.27418831 0.79420060 2.13535595 H -0.27418831 -0.63246512 3.14416194 H 0.59946275 -0.63246512 1.63095403 units au """) qcdb.set_options({ 'basis': '6-31G*', 'memory': '600 mb', }) E, jobrec = qcdb.energy('gms-makefp', return_wfn=True) efppot_nh3 = jobrec['extras']['fragment_potential'] print(efppot_nh3) h2o_nh3 = qcdb.set_molecule(""" O -0.49406338 -1.51857603 0.12618840 H -0.17619392 -0.87140638 0.76184309 H -0.08951682 -2.33959365 0.41978461 N 0.55317599 -0.10685764 2.13535643 H 0.55317599 0.96314228 2.13535643 H 0.55317599 -0.46352431 3.14416218 H 1.42682731 -0.46352422 1.63095355 units au """) qcdb.set_options({'basis': '6-31G*', 'memory': '600 mb'}) E, jobrec = qcdb.energy('gms-efp', return_wfn=True, efpfrag1=efppot_h2o, efpfrag2=efppot_nh3) pp.pprint(qcdb.print_variables()) print(jobrec) assert compare_values(_ref_h2o_pk_rhf, qcdb.get_variable('HF TOTAL ENERGY'), 6, sys._getframe().f_code.co_name) assert 0