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_uhf_nwchem():
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_keywords({
"basis": "6-31g**",
"reference": "uhf",
})
print(ch2)
print(qcdb.get_active_options().print_changed())
ene, wfn = qcdb.energy("nwc-scf", return_wfn=True)
pprint.pprint(wfn, width=200) # debug printing
assert compare_values(tu2_scf_ene, qcdb.variable("hf total energy"), 6,
"energy")
assert compare("NWChem", wfn["provenance"]["creator"], "harness")
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_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_1_dipole():
qcdb.set_molecule(
"""
O 0 0 0
H 0 1.430 -1.107
H 0 -1.430 -1.107
units au
"""
)
qcdb.set_options(
{"basis": "6-31g*", "nwchem_scf__rohf": True, "nwchem_scf__singlet": True, "nwchem_property__dipole": True}
)
val = qcdb.properties("nwc-scf")
check_dipole(val)
print(qcdb.get_active_options().print_changed())
import qcdb
from qcdb.driver.driver_helpers import get_active_molecule
def {{ cookiecutter.main_function }}(name, **kwargs):
""" Example Docstring
input:
molecule: Molecule instance
output:
molecule.esp_charges: dictionary of fitted
esp charges. Modified
in place
return: None
output files: mol_results.dat: fitting results
mol_grid.dat: grid points in molecule.units
mol_grid_esp.dat: QM esp valuese in a.u.
"""
molecule = kwargs.pop('molecule', get_active_molecule())
molecule.update_geometry()
qopt = qcdb.get_active_options().scroll['{{ cookiecutter.project_slug|upper }}']
qcdb.get_active_options().require('PSI4', 'E_CONVERGENCE', 6, accession='wert')
e, jrec = qcdb.energy(name, molecule=molecule, return_wfn=True)
pprint.pprint(jrec)
return jrec
h2o = qcdb.set_molecule('''
O 0.000000000000 0.000000000000 -0.065638538099
H 0.000000000000 -0.757480611647 0.520865616174
H 0.000000000000 0.757480611647 0.520865616174
''')
print(h2o)
qcdb.set_options({
'basis': 'cc-pvdz',
'memory': '400 mb',
'nwchem_scf': 'RHF',
'nwchem_scf_thresh': '1.0e-8',
'nwchem_scf_nopen': 0,
'nwchem_mp2_tight': True,
'nwchem_task_mp2': 'energy'
})
print(qcdb.get_active_options().print_changed())
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
