def test_1b():
h2o = qcdb.set_molecule("""
O
H 1 0.96
H 1 0.96 2 104.5
""")
qcdb.optking('c4-scf/cc-pvdz')
assert compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy")
assert compare_values(refenergy, qcdb.get_variable("CURRENT ENERGY"), 4, "Reference energy")
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_1a(system1):
h2 = system1
refene = test1_ene
lbl = tnm() + " [1] SCF/cc-pVDZ Optimized R"
assert compare_values(0.529177208590000 * a2a, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy")
ene, jrec = qcdb.optking("SCF/cc-pVDZ", return_wfn=True, molecule=h2)
assert compare_values(refene, ene, 6, lbl)
assert compare_values(refene, jrec["qcvars"]["CURRENT ENERGY"].data, 4, lbl)
assert compare_values(refene, qcdb.variable("CURRENT ENERGY"), 4, lbl)
assert compare_values(0.0, np.sqrt(np.mean(np.square(jrec["qcvars"]["CURRENT GRADIENT"].data))), 4, lbl)
assert compare_values(0.0, np.sqrt(np.mean(np.square(qcdb.variable("CURRENT GRADIENT")))), 4, lbl)
assert compare_values(test1_R, h2.R, 4, lbl)
def test_6b(system1):
h2 = system1
refene = test6_ene
lbl = tnm() + " [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, lbl)
assert compare_values(refene, jrec["qcvars"]["CURRENT ENERGY"].data, 4, lbl)
assert compare_values(refene, qcdb.variable("CURRENT ENERGY"), 4, lbl)
assert compare_values(0.0, np.sqrt(np.mean(np.square(jrec["qcvars"]["CURRENT GRADIENT"].data))), 4, lbl)
assert compare_values(0.0, np.sqrt(np.mean(np.square(qcdb.variable("CURRENT GRADIENT")))), 4, lbl)
assert compare_values(test6_R, h2.R, 4, lbl)
# print(jrec['provenance'])
lbl = tnm() + " [7] CI2/cc-pV[DT]Z Optimized R"
def test_1a():
h2 = system1()
refene = test1_ene
tnm = sys._getframe().f_code.co_name + ' [1] SCF/cc-pVDZ Optimized R'
assert compare_values(0.529177208590000 * a2a,
h2.nuclear_repulsion_energy(), 9,
"Nuclear repulsion energy")
ene, jrec = qcdb.optking('SCF/cc-pVDZ', 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(test1_R, h2.R, 4, tnm)
