def testem(odb, ss, bm, ans):
dbse = odb.dbse
print("""<<< {} {} {} >>>""".format(dbse, ss.lower(), bm.upper()))
for mtd in active_methods:
pub = ans[mtd]
perr = odb.compute_statistics(mtd + mode, benchmark=bm, sset=ss)
qcdb.compare_values(pub, perr[dbse][err], digits, dbse + ' @ ' + mtd, exitonfail=False)
print('')
def testem(odb, ss, bm, ans):
dbse = odb.dbse
print("""<<< {} {} {} >>>""".format(dbse, ss.lower(), bm.upper()))
for mtd in active_methods:
pub = ans[mtd]
perr = odb.compute_statistics(mtd + mode, benchmark=bm, sset=ss)
qcdb.compare_values(pub, perr[dbse][err], digits, dbse + ' @ ' + mtd, exitonfail=False)
print('')
for bas in ['adz', 'atz', 'aqz', 'a5z', 'dzf12', 'tzf12', 'qzf12',
'adtz', 'atqz', 'aq5z', 'dtzf12', 'tqzf12',
'Hill1_adtz', 'Hill1_atqz', 'Hill1_aq5z', 'Hill1_dtzf12', 'Hill1_tqzf12']:
mine['%s-%s-%s' % (mtd, 'CP', bas)] = build(mtd, bas)
#mine['CCSDTNSBF12-CP-Hill2_dtzf12'] = build_from_lists(['HF-CABS TOTAL ENERGY', 'CCSD-F12B CORRELATION ENERGY', '(T)-F12AB CORRECTION ENERGY'], ['tzf12', 'HillCC_dtzf12', 'HillT_dtzf12'])
mine['CCSDTNSBF12-CP-Hill2_adtz'] = build_from_lists(['HF-CABS TOTAL ENERGY', 'CCSD-F12B CORRELATION ENERGY', '(T)-F12AB CORRECTION ENERGY'], ['atz', 'HillCC_adtz', 'HillT_adtz'])
print('scf', h2kc * ie(df.loc['atz'].loc['HF-CABS TOTAL ENERGY'].loc['A24-9']))
print('cc-f12b', h2kc * ie(df.loc['HillCC_adtz'].loc['CCSD-F12B CORRELATION ENERGY'].loc['A24-9']))
print('(t)', h2kc * ie(df.loc['HillT_adtz'].loc['(T)-F12AB CORRECTION ENERGY'].loc['A24-9']))
# <<< test cases >>>
try:
qcdb.compare_values(-2.4749, h2kc * mine['HFCABS-CP-adz' ]['A24-9'], 4, 'HFCABS-CP-adz')
qcdb.compare_values(-4.5972, h2kc * mine['CCSDTAF12-CP-adz' ]['A24-9'], 4, 'CCSDTAF12-CP-adz')
qcdb.compare_values(-4.4354, h2kc * mine['CCSDTBF12-CP-adz' ]['A24-9'], 4, 'CCSDTBF12-CP-adz')
qcdb.compare_values(-4.4726, h2kc * mine['CCSDTCF12-CP-adz' ]['A24-9'], 4, 'CCSDTCF12-CP-adz') # corr, translate error b/c tz scf
qcdb.compare_values(-4.5830, h2kc * mine['DWCCSDTF12-CP-adz' ]['A24-9'], 4, 'DWCCSDTF12-CP-adz')
qcdb.compare_values(-4.5913, h2kc * mine['DWCCSDTF12-CP-atz' ]['A24-9'], 4, 'DWCCSDTF12-CP-atz') # corr, not separate atz def in reapsets
qcdb.compare_values(-4.5669, h2kc * mine['MP2F12-CP-adz' ]['A24-9'], 4, 'MP2F12-CP-adz')
qcdb.compare_values(-4.5767, h2kc * mine['CCSDTAF12-CP-a5z' ]['A24-9'], 4, 'CCSDTAF12-CP-a5z')
qcdb.compare_values(-4.5855, h2kc * mine['CCSDTAF12-CP-aqz' ]['A24-9'], 4, 'CCSDTAF12-CP-aqz')
qcdb.compare_values(-4.6042, h2kc * mine['CCSDTAF12-CP-atz' ]['A24-9'], 4, 'CCSDTAF12-CP-atz')
qcdb.compare_values(-4.3559, h2kc * mine['CCSDTAF12-CP-dzf12' ]['A24-9'], 4, 'CCSDTAF12-CP-dzf12') # corr, translate error b/c tz scf
qcdb.compare_values(-4.2422, h2kc * mine['CCSDTBF12-CP-dzf12' ]['A24-9'], 4, 'CCSDTBF12-CP-dzf12') # corr, translate error b/c tz scf
qcdb.compare_values(-4.2744, h2kc * mine['CCSDTCF12-CP-dzf12' ]['A24-9'], 4, 'CCSDTCF12-CP-dzf12') # corr, translate error b/c tz scf
qcdb.compare_values(-2.4582, h2kc * mine['HFCABS-CP-dzf12' ]['A24-9'], 4, 'HFCABS-CP-dzf12') # added
#qcdb.compare_values(, h2kc * mine['HFCABS-CP-tzf12' ]['A24-9'], 4, 'HFCABS-CP-tzf12') # added
#qcdb.compare_values(-2.4692, h2kc * mine['HFCABS-CP-qzf12' ]['A24-9'], 4, 'HFCABS-CP-qzf12') # added
geom_h2of = \
[[ 0.000000000000, 0.000000000000, -0.079135765807],
[ -0.000000000000, 0.707106781187, 0.627971015380],
[ 0.000000000000, -0.707106781187, 0.627971015380]]
h2oA = qcdb.Molecule("""
O
H 1 1.0
H 1 1.0 2 90.0
""")
h2oA.update_geometry()
#h2oA.print_out()
geom_now = qcdb.util.vecutil.mscale(h2oA.geometry(), b2a)
qcdb.compare_values(geom_h2oa, geom_now, 6,
"H2O A geometry and orientation") #TEST
h2oB = qcdb.Molecule("""
O 0.000000000000 0.000000000000 -0.079135765807
H 0.000000000000 -0.707106781187 0.627971015380
H 0.000000000000 0.707106781187 0.627971015380
""")
h2oB.update_geometry()
#h2oB.print_out()
geom_now = qcdb.util.vecutil.mscale(h2oB.geometry(), b2a)
qcdb.compare_values(geom_h2ob, geom_now, 6,
"H2O B geometry and orientation") #TEST
h2oC = qcdb.Molecule("""
O 0.000000000000 -0.079135765807 0.0
H -0.707106781187 0.627971015380 0.0