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
